2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Generating a Molecule object for h2o.xyz
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Generating species from .xyz file
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Getting atoms from h2o.xyz
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Geometry changed- resetting energies of h2o.xyz
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Generating molecular graph with NetworkX
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Setting the π bonds in a species
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Setting the stereocentres in a species
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Generating a Molecule object for cis_endo_TS_wB97M.xyz
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Generating species from .xyz file
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Getting atoms from cis_endo_TS_wB97M.xyz
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Geometry changed- resetting energies of cis_endo_TS_wB97M.xyz
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Generating molecular graph with NetworkX
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Setting the π bonds in a species
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Setting the stereocentres in a species
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Generating a Molecule object for h2o.xyz
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Generating species from .xyz file
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Getting atoms from h2o.xyz
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Geometry changed- resetting energies of h2o.xyz
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Generating molecular graph with NetworkX
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Setting the π bonds in a species
2024-03-21 14:00:32 hpcnode82 autode.log.log[99300] INFO Setting the stereocentres in a species
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 7 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 8 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 16 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 23 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 12 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 14 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 14 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 7 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 17 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 23 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 8 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 23 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 7 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 18 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 11 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 7 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 40 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 25 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 13 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 8 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 13 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Randomised in 18 iterations
2024-03-21 14:00:32 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 13 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 11 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 11 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 24 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 14 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Initialised with 10 configurations all with defined energy
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Running calculations over 10 configurations
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99300] INFO Running 10 processes; 1 cores each
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99349] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99352] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99347] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99350] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99348] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99351] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99353] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99354] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99355] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 14:00:33 hpcnode82 mlptrain.log[99356] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 14:00:33 hpcnode82 autode.log.log[99354] INFO Calculation is in the gas phase
2024-03-21 14:00:33 hpcnode82 autode.log.log[99356] INFO Calculation is in the gas phase
2024-03-21 14:00:33 hpcnode82 autode.log.log[99355] INFO Calculation is in the gas phase
2024-03-21 14:00:33 hpcnode82 autode.log.log[99354] INFO Running calculation tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99356] INFO Running calculation tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99355] INFO Running calculation tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99347] INFO Calculation is in the gas phase
2024-03-21 14:00:33 hpcnode82 autode.log.log[99348] INFO Calculation is in the gas phase
2024-03-21 14:00:33 hpcnode82 autode.log.log[99354] INFO Generating input file(s) for tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99352] INFO Calculation is in the gas phase
2024-03-21 14:00:33 hpcnode82 autode.log.log[99356] INFO Generating input file(s) for tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99350] INFO Calculation is in the gas phase
2024-03-21 14:00:33 hpcnode82 autode.log.log[99349] INFO Calculation is in the gas phase
2024-03-21 14:00:33 hpcnode82 autode.log.log[99351] INFO Calculation is in the gas phase
2024-03-21 14:00:33 hpcnode82 autode.log.log[99355] INFO Generating input file(s) for tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99354] INFO No calculations have been performed here yet
2024-03-21 14:00:33 hpcnode82 autode.log.log[99347] INFO Running calculation tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99353] INFO Calculation is in the gas phase
2024-03-21 14:00:33 hpcnode82 autode.log.log[99356] INFO No calculations have been performed here yet
2024-03-21 14:00:33 hpcnode82 autode.log.log[99348] INFO Running calculation tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99352] INFO Running calculation tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99355] INFO No calculations have been performed here yet
2024-03-21 14:00:33 hpcnode82 autode.log.log[99350] INFO Running calculation tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99349] INFO Running calculation tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99347] INFO Generating input file(s) for tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99351] INFO Running calculation tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99348] INFO Generating input file(s) for tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99352] INFO Generating input file(s) for tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99350] INFO Generating input file(s) for tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99349] INFO Generating input file(s) for tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99351] INFO Generating input file(s) for tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99353] INFO Running calculation tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99347] INFO No calculations have been performed here yet
2024-03-21 14:00:33 hpcnode82 autode.log.log[99348] INFO No calculations have been performed here yet
2024-03-21 14:00:33 hpcnode82 autode.log.log[99352] INFO No calculations have been performed here yet
2024-03-21 14:00:33 hpcnode82 autode.log.log[99353] INFO Generating input file(s) for tmp_orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99350] INFO No calculations have been performed here yet
2024-03-21 14:00:33 hpcnode82 autode.log.log[99349] INFO No calculations have been performed here yet
2024-03-21 14:00:33 hpcnode82 autode.log.log[99351] INFO No calculations have been performed here yet
2024-03-21 14:00:33 hpcnode82 autode.log.log[99353] INFO No calculations have been performed here yet
2024-03-21 14:00:33 hpcnode82 autode.log.log[99350] INFO Running tmp_orca.inp using orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99354] INFO Running tmp_orca.inp using orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99356] INFO Running tmp_orca.inp using orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99355] INFO Running tmp_orca.inp using orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99347] INFO Running tmp_orca.inp using orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99348] INFO Running tmp_orca.inp using orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99352] INFO Running tmp_orca.inp using orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99349] INFO Running tmp_orca.inp using orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99351] INFO Running tmp_orca.inp using orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99350] INFO Setting the availability of ORCA
2024-03-21 14:00:33 hpcnode82 autode.log.log[99354] INFO Setting the availability of ORCA
2024-03-21 14:00:33 hpcnode82 autode.log.log[99356] INFO Setting the availability of ORCA
2024-03-21 14:00:33 hpcnode82 autode.log.log[99355] INFO Setting the availability of ORCA
2024-03-21 14:00:33 hpcnode82 autode.log.log[99347] INFO Setting the availability of ORCA
2024-03-21 14:00:33 hpcnode82 autode.log.log[99348] INFO Setting the availability of ORCA
2024-03-21 14:00:33 hpcnode82 autode.log.log[99352] INFO Setting the availability of ORCA
2024-03-21 14:00:33 hpcnode82 autode.log.log[99350] INFO ORCA is available
2024-03-21 14:00:33 hpcnode82 autode.log.log[99349] INFO Setting the availability of ORCA
2024-03-21 14:00:33 hpcnode82 autode.log.log[99351] INFO Setting the availability of ORCA
2024-03-21 14:00:33 hpcnode82 autode.log.log[99354] INFO ORCA is available
2024-03-21 14:00:33 hpcnode82 autode.log.log[99356] INFO ORCA is available
2024-03-21 14:00:33 hpcnode82 autode.log.log[99355] INFO ORCA is available
2024-03-21 14:00:33 hpcnode82 autode.log.log[99347] INFO ORCA is available
2024-03-21 14:00:33 hpcnode82 autode.log.log[99348] INFO ORCA is available
2024-03-21 14:00:33 hpcnode82 autode.log.log[99352] INFO ORCA is available
2024-03-21 14:00:33 hpcnode82 autode.log.log[99349] INFO ORCA is available
2024-03-21 14:00:33 hpcnode82 autode.log.log[99351] INFO ORCA is available
2024-03-21 14:00:33 hpcnode82 autode.log.log[99353] INFO Running tmp_orca.inp using orca
2024-03-21 14:00:33 hpcnode82 autode.log.log[99356] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp4vl1usfn
2024-03-21 14:00:33 hpcnode82 autode.log.log[99353] INFO Setting the availability of ORCA
2024-03-21 14:00:33 hpcnode82 autode.log.log[99350] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp98lgxfb0
2024-03-21 14:00:33 hpcnode82 autode.log.log[99356] INFO Copying ['tmp_orca.inp']
2024-03-21 14:00:33 hpcnode82 autode.log.log[99354] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp_pp1i9p9
2024-03-21 14:00:33 hpcnode82 autode.log.log[99355] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpd0hiypgi
2024-03-21 14:00:33 hpcnode82 autode.log.log[99350] INFO Copying ['tmp_orca.inp']
2024-03-21 14:00:33 hpcnode82 autode.log.log[99353] INFO ORCA is available
2024-03-21 14:00:33 hpcnode82 autode.log.log[99354] INFO Copying ['tmp_orca.inp']
2024-03-21 14:00:33 hpcnode82 autode.log.log[99348] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp1cpwtfxz
2024-03-21 14:00:33 hpcnode82 autode.log.log[99355] INFO Copying ['tmp_orca.inp']
2024-03-21 14:00:33 hpcnode82 autode.log.log[99348] INFO Copying ['tmp_orca.inp']
2024-03-21 14:00:33 hpcnode82 autode.log.log[99347] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpc_m6o4nr
2024-03-21 14:00:33 hpcnode82 autode.log.log[99352] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp0fsisvux
2024-03-21 14:00:33 hpcnode82 autode.log.log[99347] INFO Copying ['tmp_orca.inp']
2024-03-21 14:00:33 hpcnode82 autode.log.log[99349] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp57redbaq
2024-03-21 14:00:33 hpcnode82 autode.log.log[99352] INFO Copying ['tmp_orca.inp']
2024-03-21 14:00:33 hpcnode82 autode.log.log[99351] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpfl8yxzxo
2024-03-21 14:00:33 hpcnode82 autode.log.log[99349] INFO Copying ['tmp_orca.inp']
2024-03-21 14:00:33 hpcnode82 autode.log.log[99351] INFO Copying ['tmp_orca.inp']
2024-03-21 14:00:33 hpcnode82 autode.log.log[99353] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp40o9r3hp
2024-03-21 14:00:33 hpcnode82 autode.log.log[99356] INFO Function   ...running
2024-03-21 14:00:33 hpcnode82 autode.log.log[99350] INFO Function   ...running
2024-03-21 14:00:33 hpcnode82 autode.log.log[99354] INFO Function   ...running
2024-03-21 14:00:33 hpcnode82 autode.log.log[99353] INFO Copying ['tmp_orca.inp']
2024-03-21 14:00:33 hpcnode82 autode.log.log[99355] INFO Function   ...running
2024-03-21 14:00:33 hpcnode82 autode.log.log[99348] INFO Function   ...running
2024-03-21 14:00:33 hpcnode82 autode.log.log[99347] INFO Function   ...running
2024-03-21 14:00:33 hpcnode82 autode.log.log[99352] INFO Function   ...running
2024-03-21 14:00:33 hpcnode82 autode.log.log[99349] INFO Function   ...running
2024-03-21 14:00:33 hpcnode82 autode.log.log[99351] INFO Function   ...running
2024-03-21 14:00:33 hpcnode82 autode.log.log[99353] INFO Function   ...running
2024-03-21 15:10:00 hpcnode82 autode.log.log[99354] INFO            ...done
2024-03-21 15:10:00 hpcnode82 autode.log.log[99354] INFO Copying back tmp_orca.inp
2024-03-21 15:10:00 hpcnode82 autode.log.log[99354] INFO Copying back tmp_orca.out
2024-03-21 15:10:00 hpcnode82 autode.log.log[99354] INFO Copying back tmp_orca.xyz
2024-03-21 15:10:00 hpcnode82 autode.log.log[99354] INFO Removing temporary directory
2024-03-21 15:10:00 hpcnode82 autode.log.log[99354] INFO Keeping input files
2024-03-21 15:10:00 hpcnode82 autode.log.log[99354] INFO Setting output file lines
2024-03-21 15:10:00 hpcnode82 autode.log.log[99354] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 15:10:00 hpcnode82 autode.log.log[99354] INFO Getting gradients from tmp_orca.out
2024-03-21 15:10:00 hpcnode82 autode.log.log[99354] INFO Getting energy from tmp_orca.out
2024-03-21 15:10:00 hpcnode82 autode.log.log[99354] INFO Checking for tmp_orca.out normal termination
2024-03-21 15:10:00 hpcnode82 autode.log.log[99354] INFO orca terminated normally
2024-03-21 15:10:00 hpcnode82 autode.log.log[99354] INFO Getting atomic charges from tmp_orca.out
2024-03-21 15:10:23 hpcnode82 autode.log.log[99348] INFO            ...done
2024-03-21 15:10:23 hpcnode82 autode.log.log[99348] INFO Copying back tmp_orca.inp
2024-03-21 15:10:23 hpcnode82 autode.log.log[99348] INFO Copying back tmp_orca.out
2024-03-21 15:10:23 hpcnode82 autode.log.log[99348] INFO Copying back tmp_orca.xyz
2024-03-21 15:10:23 hpcnode82 autode.log.log[99348] INFO Removing temporary directory
2024-03-21 15:10:23 hpcnode82 autode.log.log[99348] INFO Keeping input files
2024-03-21 15:10:23 hpcnode82 autode.log.log[99348] INFO Setting output file lines
2024-03-21 15:10:23 hpcnode82 autode.log.log[99348] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 15:10:23 hpcnode82 autode.log.log[99348] INFO Getting gradients from tmp_orca.out
2024-03-21 15:10:23 hpcnode82 autode.log.log[99348] INFO Getting energy from tmp_orca.out
2024-03-21 15:10:23 hpcnode82 autode.log.log[99348] INFO Checking for tmp_orca.out normal termination
2024-03-21 15:10:23 hpcnode82 autode.log.log[99348] INFO orca terminated normally
2024-03-21 15:10:23 hpcnode82 autode.log.log[99348] INFO Getting atomic charges from tmp_orca.out
2024-03-21 15:11:06 hpcnode82 autode.log.log[99350] INFO            ...done
2024-03-21 15:11:06 hpcnode82 autode.log.log[99350] INFO Copying back tmp_orca.inp
2024-03-21 15:11:06 hpcnode82 autode.log.log[99350] INFO Copying back tmp_orca.out
2024-03-21 15:11:06 hpcnode82 autode.log.log[99350] INFO Copying back tmp_orca.xyz
2024-03-21 15:11:06 hpcnode82 autode.log.log[99350] INFO Removing temporary directory
2024-03-21 15:11:06 hpcnode82 autode.log.log[99350] INFO Keeping input files
2024-03-21 15:11:06 hpcnode82 autode.log.log[99350] INFO Setting output file lines
2024-03-21 15:11:06 hpcnode82 autode.log.log[99350] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 15:11:06 hpcnode82 autode.log.log[99350] INFO Getting gradients from tmp_orca.out
2024-03-21 15:11:06 hpcnode82 autode.log.log[99350] INFO Getting energy from tmp_orca.out
2024-03-21 15:11:06 hpcnode82 autode.log.log[99350] INFO Checking for tmp_orca.out normal termination
2024-03-21 15:11:06 hpcnode82 autode.log.log[99350] INFO orca terminated normally
2024-03-21 15:11:06 hpcnode82 autode.log.log[99350] INFO Getting atomic charges from tmp_orca.out
2024-03-21 15:11:39 hpcnode82 autode.log.log[99347] INFO            ...done
2024-03-21 15:11:39 hpcnode82 autode.log.log[99347] INFO Copying back tmp_orca.inp
2024-03-21 15:11:39 hpcnode82 autode.log.log[99347] INFO Copying back tmp_orca.out
2024-03-21 15:11:39 hpcnode82 autode.log.log[99347] INFO Copying back tmp_orca.xyz
2024-03-21 15:11:39 hpcnode82 autode.log.log[99347] INFO Removing temporary directory
2024-03-21 15:11:39 hpcnode82 autode.log.log[99347] INFO Keeping input files
2024-03-21 15:11:39 hpcnode82 autode.log.log[99347] INFO Setting output file lines
2024-03-21 15:11:39 hpcnode82 autode.log.log[99347] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 15:11:39 hpcnode82 autode.log.log[99347] INFO Getting gradients from tmp_orca.out
2024-03-21 15:11:39 hpcnode82 autode.log.log[99347] INFO Getting energy from tmp_orca.out
2024-03-21 15:11:39 hpcnode82 autode.log.log[99347] INFO Checking for tmp_orca.out normal termination
2024-03-21 15:11:39 hpcnode82 autode.log.log[99347] INFO orca terminated normally
2024-03-21 15:11:39 hpcnode82 autode.log.log[99347] INFO Getting atomic charges from tmp_orca.out
2024-03-21 15:11:53 hpcnode82 autode.log.log[99353] INFO            ...done
2024-03-21 15:11:53 hpcnode82 autode.log.log[99353] INFO Copying back tmp_orca.inp
2024-03-21 15:11:53 hpcnode82 autode.log.log[99353] INFO Copying back tmp_orca.out
2024-03-21 15:11:53 hpcnode82 autode.log.log[99353] INFO Copying back tmp_orca.xyz
2024-03-21 15:11:53 hpcnode82 autode.log.log[99353] INFO Removing temporary directory
2024-03-21 15:11:53 hpcnode82 autode.log.log[99353] INFO Keeping input files
2024-03-21 15:11:53 hpcnode82 autode.log.log[99353] INFO Setting output file lines
2024-03-21 15:11:53 hpcnode82 autode.log.log[99353] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 15:11:53 hpcnode82 autode.log.log[99353] INFO Getting gradients from tmp_orca.out
2024-03-21 15:11:53 hpcnode82 autode.log.log[99353] INFO Getting energy from tmp_orca.out
2024-03-21 15:11:53 hpcnode82 autode.log.log[99353] INFO Checking for tmp_orca.out normal termination
2024-03-21 15:11:53 hpcnode82 autode.log.log[99353] INFO orca terminated normally
2024-03-21 15:11:53 hpcnode82 autode.log.log[99353] INFO Getting atomic charges from tmp_orca.out
2024-03-21 15:14:17 hpcnode82 autode.log.log[99356] INFO            ...done
2024-03-21 15:14:17 hpcnode82 autode.log.log[99356] INFO Copying back tmp_orca.inp
2024-03-21 15:14:17 hpcnode82 autode.log.log[99356] INFO Copying back tmp_orca.out
2024-03-21 15:14:17 hpcnode82 autode.log.log[99356] INFO Copying back tmp_orca.xyz
2024-03-21 15:14:17 hpcnode82 autode.log.log[99356] INFO Removing temporary directory
2024-03-21 15:14:17 hpcnode82 autode.log.log[99356] INFO Keeping input files
2024-03-21 15:14:17 hpcnode82 autode.log.log[99356] INFO Setting output file lines
2024-03-21 15:14:17 hpcnode82 autode.log.log[99356] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 15:14:17 hpcnode82 autode.log.log[99356] INFO Getting gradients from tmp_orca.out
2024-03-21 15:14:17 hpcnode82 autode.log.log[99356] INFO Getting energy from tmp_orca.out
2024-03-21 15:14:17 hpcnode82 autode.log.log[99356] INFO Checking for tmp_orca.out normal termination
2024-03-21 15:14:17 hpcnode82 autode.log.log[99356] INFO orca terminated normally
2024-03-21 15:14:17 hpcnode82 autode.log.log[99356] INFO Getting atomic charges from tmp_orca.out
2024-03-21 15:14:18 hpcnode82 autode.log.log[99349] INFO            ...done
2024-03-21 15:14:18 hpcnode82 autode.log.log[99349] INFO Copying back tmp_orca.inp
2024-03-21 15:14:18 hpcnode82 autode.log.log[99349] INFO Copying back tmp_orca.out
2024-03-21 15:14:18 hpcnode82 autode.log.log[99349] INFO Copying back tmp_orca.xyz
2024-03-21 15:14:18 hpcnode82 autode.log.log[99349] INFO Removing temporary directory
2024-03-21 15:14:18 hpcnode82 autode.log.log[99349] INFO Keeping input files
2024-03-21 15:14:18 hpcnode82 autode.log.log[99349] INFO Setting output file lines
2024-03-21 15:14:18 hpcnode82 autode.log.log[99349] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 15:14:18 hpcnode82 autode.log.log[99349] INFO Getting gradients from tmp_orca.out
2024-03-21 15:14:18 hpcnode82 autode.log.log[99349] INFO Getting energy from tmp_orca.out
2024-03-21 15:14:18 hpcnode82 autode.log.log[99349] INFO Checking for tmp_orca.out normal termination
2024-03-21 15:14:18 hpcnode82 autode.log.log[99349] INFO orca terminated normally
2024-03-21 15:14:18 hpcnode82 autode.log.log[99349] INFO Getting atomic charges from tmp_orca.out
2024-03-21 15:17:21 hpcnode82 autode.log.log[99351] INFO            ...done
2024-03-21 15:17:21 hpcnode82 autode.log.log[99351] INFO Copying back tmp_orca.inp
2024-03-21 15:17:21 hpcnode82 autode.log.log[99351] INFO Copying back tmp_orca.out
2024-03-21 15:17:21 hpcnode82 autode.log.log[99351] INFO Copying back tmp_orca.xyz
2024-03-21 15:17:21 hpcnode82 autode.log.log[99351] INFO Removing temporary directory
2024-03-21 15:17:21 hpcnode82 autode.log.log[99351] INFO Keeping input files
2024-03-21 15:17:21 hpcnode82 autode.log.log[99351] INFO Setting output file lines
2024-03-21 15:17:21 hpcnode82 autode.log.log[99351] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 15:17:21 hpcnode82 autode.log.log[99351] INFO Getting gradients from tmp_orca.out
2024-03-21 15:17:21 hpcnode82 autode.log.log[99351] INFO Getting energy from tmp_orca.out
2024-03-21 15:17:21 hpcnode82 autode.log.log[99351] INFO Checking for tmp_orca.out normal termination
2024-03-21 15:17:21 hpcnode82 autode.log.log[99351] INFO orca terminated normally
2024-03-21 15:17:21 hpcnode82 autode.log.log[99351] INFO Getting atomic charges from tmp_orca.out
2024-03-21 15:17:57 hpcnode82 autode.log.log[99355] INFO            ...done
2024-03-21 15:17:57 hpcnode82 autode.log.log[99355] INFO Copying back tmp_orca.inp
2024-03-21 15:17:57 hpcnode82 autode.log.log[99355] INFO Copying back tmp_orca.out
2024-03-21 15:17:57 hpcnode82 autode.log.log[99355] INFO Copying back tmp_orca.xyz
2024-03-21 15:17:57 hpcnode82 autode.log.log[99355] INFO Removing temporary directory
2024-03-21 15:17:57 hpcnode82 autode.log.log[99355] INFO Keeping input files
2024-03-21 15:17:57 hpcnode82 autode.log.log[99355] INFO Setting output file lines
2024-03-21 15:17:57 hpcnode82 autode.log.log[99355] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 15:17:57 hpcnode82 autode.log.log[99355] INFO Getting gradients from tmp_orca.out
2024-03-21 15:17:57 hpcnode82 autode.log.log[99355] INFO Getting energy from tmp_orca.out
2024-03-21 15:17:57 hpcnode82 autode.log.log[99355] INFO Checking for tmp_orca.out normal termination
2024-03-21 15:17:57 hpcnode82 autode.log.log[99355] INFO orca terminated normally
2024-03-21 15:17:57 hpcnode82 autode.log.log[99355] INFO Getting atomic charges from tmp_orca.out
2024-03-21 15:20:56 hpcnode82 autode.log.log[99352] INFO            ...done
2024-03-21 15:20:56 hpcnode82 autode.log.log[99352] INFO Copying back tmp_orca.inp
2024-03-21 15:20:56 hpcnode82 autode.log.log[99352] INFO Copying back tmp_orca.out
2024-03-21 15:20:56 hpcnode82 autode.log.log[99352] INFO Copying back tmp_orca.xyz
2024-03-21 15:20:56 hpcnode82 autode.log.log[99352] INFO Removing temporary directory
2024-03-21 15:20:56 hpcnode82 autode.log.log[99352] INFO Keeping input files
2024-03-21 15:20:56 hpcnode82 autode.log.log[99352] INFO Setting output file lines
2024-03-21 15:20:56 hpcnode82 autode.log.log[99352] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 15:20:56 hpcnode82 autode.log.log[99352] INFO Getting gradients from tmp_orca.out
2024-03-21 15:20:56 hpcnode82 autode.log.log[99352] INFO Getting energy from tmp_orca.out
2024-03-21 15:20:56 hpcnode82 autode.log.log[99352] INFO Checking for tmp_orca.out normal termination
2024-03-21 15:20:56 hpcnode82 autode.log.log[99352] INFO orca terminated normally
2024-03-21 15:20:56 hpcnode82 autode.log.log[99352] INFO Getting atomic charges from tmp_orca.out
2024-03-21 15:20:56 hpcnode82 mlptrain.log[99300] INFO Calculations done in 80.4 m
2024-03-21 15:20:56 hpcnode82 mlptrain.log[99300] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 15:20:56 hpcnode82 autode.log.log[99300] INFO Calculation is in the gas phase
2024-03-21 15:20:56 hpcnode82 autode.log.log[99300] INFO Running calculation tmp_orca
2024-03-21 15:20:56 hpcnode82 autode.log.log[99300] INFO Generating input file(s) for tmp_orca
2024-03-21 15:20:56 hpcnode82 autode.log.log[99300] INFO No calculations have been performed here yet
2024-03-21 15:20:56 hpcnode82 autode.log.log[99300] INFO Running tmp_orca.inp using orca
2024-03-21 15:20:56 hpcnode82 autode.log.log[99300] INFO Setting the availability of ORCA
2024-03-21 15:20:56 hpcnode82 autode.log.log[99300] INFO ORCA is available
2024-03-21 15:20:56 hpcnode82 autode.log.log[99300] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpradz5qmb
2024-03-21 15:20:56 hpcnode82 autode.log.log[99300] INFO Copying ['tmp_orca.inp']
2024-03-21 15:20:56 hpcnode82 autode.log.log[99300] INFO Function   ...running
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO            ...done
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Copying back tmp_orca.inp
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Copying back tmp_orca.out
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Copying back tmp_orca.xyz
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Removing temporary directory
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Keeping input files
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Setting output file lines
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Getting gradients from tmp_orca.out
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Getting energy from tmp_orca.out
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Checking for tmp_orca.out normal termination
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO orca terminated normally
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Getting atomic charges from tmp_orca.out
2024-03-21 15:20:57 hpcnode82 mlptrain.log[99300] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Calculation is in the gas phase
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Running calculation tmp_orca
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Generating input file(s) for tmp_orca
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO No calculations have been performed here yet
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Running tmp_orca.inp using orca
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Setting the availability of ORCA
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO ORCA is available
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp56so1x5d
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Copying ['tmp_orca.inp']
2024-03-21 15:20:57 hpcnode82 autode.log.log[99300] INFO Function   ...running
2024-03-21 15:21:00 hpcnode82 autode.log.log[99300] INFO            ...done
2024-03-21 15:21:00 hpcnode82 autode.log.log[99300] INFO Copying back tmp_orca.inp
2024-03-21 15:21:00 hpcnode82 autode.log.log[99300] INFO Copying back tmp_orca.out
2024-03-21 15:21:00 hpcnode82 autode.log.log[99300] INFO Copying back tmp_orca.xyz
2024-03-21 15:21:00 hpcnode82 autode.log.log[99300] INFO Removing temporary directory
2024-03-21 15:21:00 hpcnode82 autode.log.log[99300] INFO Keeping input files
2024-03-21 15:21:00 hpcnode82 autode.log.log[99300] INFO Setting output file lines
2024-03-21 15:21:00 hpcnode82 autode.log.log[99300] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 15:21:00 hpcnode82 autode.log.log[99300] INFO Getting gradients from tmp_orca.out
2024-03-21 15:21:00 hpcnode82 autode.log.log[99300] INFO Getting energy from tmp_orca.out
2024-03-21 15:21:00 hpcnode82 autode.log.log[99300] INFO Checking for tmp_orca.out normal termination
2024-03-21 15:21:00 hpcnode82 autode.log.log[99300] INFO orca terminated normally
2024-03-21 15:21:00 hpcnode82 autode.log.log[99300] INFO Getting atomic charges from tmp_orca.out
2024-03-21 15:21:00 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-21 15:21:00 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-21 15:21:00 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *10* training data
2024-03-21 15:23:37 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 2.6 m
2024-03-21 15:23:37 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110443] INFO Running MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110441] INFO Running MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110443] INFO Using 1 core(s) for MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110443] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110440] INFO Running MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110441] INFO Using 1 core(s) for MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110441] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110442] INFO Running MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110440] INFO Using 1 core(s) for MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110440] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110449] INFO Running MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110442] INFO Using 1 core(s) for MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110442] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110446] INFO Running MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110449] INFO Using 1 core(s) for MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110449] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110444] INFO Running MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110446] INFO Using 1 core(s) for MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110446] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110448] INFO Running MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110444] INFO Using 1 core(s) for MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110444] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110447] INFO Running MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110448] INFO Using 1 core(s) for MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110448] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110445] INFO Running MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110447] INFO Using 1 core(s) for MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110447] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110445] INFO Using 1 core(s) for MLP MD
2024-03-21 15:23:40 hpcnode82 mlptrain.log[110445] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-21 15:27:48 hpcnode82 mlptrain.log[110447] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-21 15:27:49 hpcnode82 mlptrain.log[110441] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-21 15:27:53 hpcnode82 mlptrain.log[110444] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-21 15:27:54 hpcnode82 mlptrain.log[110440] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-21 15:27:56 hpcnode82 mlptrain.log[110443] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-21 15:27:56 hpcnode82 mlptrain.log[110442] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-21 15:27:59 hpcnode82 mlptrain.log[110447] INFO Running MLP MD
2024-03-21 15:27:59 hpcnode82 mlptrain.log[110447] INFO Using 1 core(s) for MLP MD
2024-03-21 15:27:59 hpcnode82 mlptrain.log[110447] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:27:59 hpcnode82 mlptrain.log[110445] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-21 15:27:59 hpcnode82 mlptrain.log[110441] INFO Running MLP MD
2024-03-21 15:27:59 hpcnode82 mlptrain.log[110441] INFO Using 1 core(s) for MLP MD
2024-03-21 15:27:59 hpcnode82 mlptrain.log[110441] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:00 hpcnode82 mlptrain.log[110446] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-21 15:28:00 hpcnode82 mlptrain.log[110448] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-21 15:28:01 hpcnode82 mlptrain.log[110449] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-21 15:28:02 hpcnode82 mlptrain.log[110447] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 15:28:02 hpcnode82 mlptrain.log[110441] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 15:28:03 hpcnode82 mlptrain.log[110447] INFO Running MLP MD
2024-03-21 15:28:03 hpcnode82 mlptrain.log[110447] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:03 hpcnode82 mlptrain.log[110447] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:03 hpcnode82 mlptrain.log[110444] INFO Running MLP MD
2024-03-21 15:28:03 hpcnode82 mlptrain.log[110444] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:03 hpcnode82 mlptrain.log[110444] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:03 hpcnode82 mlptrain.log[110441] INFO Running MLP MD
2024-03-21 15:28:03 hpcnode82 mlptrain.log[110441] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:03 hpcnode82 mlptrain.log[110441] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:04 hpcnode82 mlptrain.log[110440] INFO Running MLP MD
2024-03-21 15:28:04 hpcnode82 mlptrain.log[110440] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:04 hpcnode82 mlptrain.log[110440] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:06 hpcnode82 mlptrain.log[110441] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 15:28:06 hpcnode82 mlptrain.log[110443] INFO Running MLP MD
2024-03-21 15:28:06 hpcnode82 mlptrain.log[110443] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:06 hpcnode82 mlptrain.log[110443] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:06 hpcnode82 mlptrain.log[110447] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 15:28:06 hpcnode82 mlptrain.log[110442] INFO Running MLP MD
2024-03-21 15:28:06 hpcnode82 mlptrain.log[110442] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:06 hpcnode82 mlptrain.log[110442] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:06 hpcnode82 mlptrain.log[110444] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 15:28:07 hpcnode82 mlptrain.log[110444] INFO Running MLP MD
2024-03-21 15:28:07 hpcnode82 mlptrain.log[110444] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:07 hpcnode82 mlptrain.log[110444] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:07 hpcnode82 mlptrain.log[110440] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 15:28:08 hpcnode82 mlptrain.log[110441] INFO Running MLP MD
2024-03-21 15:28:08 hpcnode82 mlptrain.log[110441] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:08 hpcnode82 mlptrain.log[110441] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:08 hpcnode82 mlptrain.log[110440] INFO Running MLP MD
2024-03-21 15:28:08 hpcnode82 mlptrain.log[110440] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:08 hpcnode82 mlptrain.log[110440] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:08 hpcnode82 mlptrain.log[110447] INFO Running MLP MD
2024-03-21 15:28:08 hpcnode82 mlptrain.log[110447] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:08 hpcnode82 mlptrain.log[110447] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:08 hpcnode82 mlptrain.log[110445] INFO Running MLP MD
2024-03-21 15:28:08 hpcnode82 mlptrain.log[110445] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:08 hpcnode82 mlptrain.log[110445] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:09 hpcnode82 mlptrain.log[110446] INFO Running MLP MD
2024-03-21 15:28:09 hpcnode82 mlptrain.log[110446] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:09 hpcnode82 mlptrain.log[110446] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:09 hpcnode82 mlptrain.log[110443] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 15:28:09 hpcnode82 mlptrain.log[110442] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 15:28:10 hpcnode82 mlptrain.log[110448] INFO Running MLP MD
2024-03-21 15:28:10 hpcnode82 mlptrain.log[110448] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:10 hpcnode82 mlptrain.log[110448] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:10 hpcnode82 mlptrain.log[110443] INFO Running MLP MD
2024-03-21 15:28:10 hpcnode82 mlptrain.log[110443] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:10 hpcnode82 mlptrain.log[110443] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:10 hpcnode82 mlptrain.log[110442] INFO Running MLP MD
2024-03-21 15:28:10 hpcnode82 mlptrain.log[110442] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:10 hpcnode82 mlptrain.log[110442] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:11 hpcnode82 mlptrain.log[110449] INFO Running MLP MD
2024-03-21 15:28:11 hpcnode82 mlptrain.log[110449] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:11 hpcnode82 mlptrain.log[110449] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:11 hpcnode82 mlptrain.log[110444] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 15:28:11 hpcnode82 mlptrain.log[110445] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 15:28:11 hpcnode82 mlptrain.log[110440] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 15:28:12 hpcnode82 mlptrain.log[110445] INFO Running MLP MD
2024-03-21 15:28:12 hpcnode82 mlptrain.log[110445] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:12 hpcnode82 mlptrain.log[110445] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:12 hpcnode82 mlptrain.log[110441] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 15:28:13 hpcnode82 mlptrain.log[110446] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 15:28:13 hpcnode82 mlptrain.log[110442] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 15:28:13 hpcnode82 mlptrain.log[110444] INFO Running MLP MD
2024-03-21 15:28:13 hpcnode82 mlptrain.log[110444] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:13 hpcnode82 mlptrain.log[110444] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:13 hpcnode82 mlptrain.log[110447] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 15:28:13 hpcnode82 mlptrain.log[110443] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 15:28:13 hpcnode82 mlptrain.log[110440] INFO Running MLP MD
2024-03-21 15:28:13 hpcnode82 mlptrain.log[110440] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:13 hpcnode82 mlptrain.log[110440] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:14 hpcnode82 mlptrain.log[110448] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 15:28:14 hpcnode82 mlptrain.log[110446] INFO Running MLP MD
2024-03-21 15:28:14 hpcnode82 mlptrain.log[110446] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:14 hpcnode82 mlptrain.log[110446] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:14 hpcnode82 mlptrain.log[110449] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 15:28:14 hpcnode82 mlptrain.log[110448] INFO Running MLP MD
2024-03-21 15:28:14 hpcnode82 mlptrain.log[110448] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:14 hpcnode82 mlptrain.log[110448] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:15 hpcnode82 mlptrain.log[110445] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 15:28:15 hpcnode82 mlptrain.log[110442] INFO Running MLP MD
2024-03-21 15:28:15 hpcnode82 mlptrain.log[110442] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:15 hpcnode82 mlptrain.log[110442] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:15 hpcnode82 mlptrain.log[110449] INFO Running MLP MD
2024-03-21 15:28:15 hpcnode82 mlptrain.log[110449] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:15 hpcnode82 mlptrain.log[110449] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:15 hpcnode82 mlptrain.log[110443] INFO Running MLP MD
2024-03-21 15:28:15 hpcnode82 mlptrain.log[110443] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:15 hpcnode82 mlptrain.log[110443] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:16 hpcnode82 mlptrain.log[110444] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 15:28:17 hpcnode82 mlptrain.log[110445] INFO Running MLP MD
2024-03-21 15:28:17 hpcnode82 mlptrain.log[110445] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:17 hpcnode82 mlptrain.log[110445] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:17 hpcnode82 mlptrain.log[110440] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 15:28:17 hpcnode82 mlptrain.log[110446] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 15:28:18 hpcnode82 mlptrain.log[110448] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 15:28:18 hpcnode82 mlptrain.log[110441] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 15:28:19 hpcnode82 mlptrain.log[110449] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 15:28:19 hpcnode82 mlptrain.log[110442] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 15:28:19 hpcnode82 mlptrain.log[110443] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 15:28:19 hpcnode82 mlptrain.log[110447] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 15:28:19 hpcnode82 autode.log.log[110447] INFO Calculation is in the gas phase
2024-03-21 15:28:19 hpcnode82 autode.log.log[110447] INFO Running calculation tmp_orca
2024-03-21 15:28:19 hpcnode82 autode.log.log[110447] INFO Generating input file(s) for tmp_orca
2024-03-21 15:28:19 hpcnode82 autode.log.log[110447] INFO No calculations have been performed here yet
2024-03-21 15:28:19 hpcnode82 autode.log.log[110447] INFO Running tmp_orca.inp using orca
2024-03-21 15:28:19 hpcnode82 autode.log.log[110447] INFO Setting the availability of ORCA
2024-03-21 15:28:19 hpcnode82 autode.log.log[110447] INFO ORCA is available
2024-03-21 15:28:19 hpcnode82 autode.log.log[110447] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpnjv0j0b3
2024-03-21 15:28:19 hpcnode82 autode.log.log[110447] INFO Copying ['tmp_orca.inp']
2024-03-21 15:28:19 hpcnode82 autode.log.log[110447] INFO Function   ...running
2024-03-21 15:28:19 hpcnode82 mlptrain.log[110446] INFO Running MLP MD
2024-03-21 15:28:19 hpcnode82 mlptrain.log[110446] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:19 hpcnode82 mlptrain.log[110446] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:20 hpcnode82 mlptrain.log[110441] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 15:28:20 hpcnode82 autode.log.log[110441] INFO Calculation is in the gas phase
2024-03-21 15:28:20 hpcnode82 autode.log.log[110441] INFO Running calculation tmp_orca
2024-03-21 15:28:20 hpcnode82 autode.log.log[110441] INFO Generating input file(s) for tmp_orca
2024-03-21 15:28:20 hpcnode82 autode.log.log[110441] INFO No calculations have been performed here yet
2024-03-21 15:28:20 hpcnode82 autode.log.log[110441] INFO Running tmp_orca.inp using orca
2024-03-21 15:28:20 hpcnode82 autode.log.log[110441] INFO Setting the availability of ORCA
2024-03-21 15:28:20 hpcnode82 autode.log.log[110441] INFO ORCA is available
2024-03-21 15:28:20 hpcnode82 autode.log.log[110441] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpiels_i2u
2024-03-21 15:28:20 hpcnode82 autode.log.log[110441] INFO Copying ['tmp_orca.inp']
2024-03-21 15:28:20 hpcnode82 autode.log.log[110441] INFO Function   ...running
2024-03-21 15:28:20 hpcnode82 mlptrain.log[110448] INFO Running MLP MD
2024-03-21 15:28:20 hpcnode82 mlptrain.log[110448] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:20 hpcnode82 mlptrain.log[110448] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:21 hpcnode82 mlptrain.log[110449] INFO Running MLP MD
2024-03-21 15:28:21 hpcnode82 mlptrain.log[110449] INFO Using 1 core(s) for MLP MD
2024-03-21 15:28:21 hpcnode82 mlptrain.log[110449] INFO Initialising initial velocities for 300.0 K
2024-03-21 15:28:21 hpcnode82 mlptrain.log[110445] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 15:28:23 hpcnode82 mlptrain.log[110444] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 15:28:23 hpcnode82 mlptrain.log[110446] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 15:28:23 hpcnode82 mlptrain.log[110440] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 15:28:24 hpcnode82 mlptrain.log[110444] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 15:28:24 hpcnode82 autode.log.log[110444] INFO Calculation is in the gas phase
2024-03-21 15:28:24 hpcnode82 autode.log.log[110444] INFO Running calculation tmp_orca
2024-03-21 15:28:24 hpcnode82 autode.log.log[110444] INFO Generating input file(s) for tmp_orca
2024-03-21 15:28:24 hpcnode82 autode.log.log[110444] INFO No calculations have been performed here yet
2024-03-21 15:28:24 hpcnode82 autode.log.log[110444] INFO Running tmp_orca.inp using orca
2024-03-21 15:28:24 hpcnode82 autode.log.log[110444] INFO Setting the availability of ORCA
2024-03-21 15:28:24 hpcnode82 autode.log.log[110444] INFO ORCA is available
2024-03-21 15:28:24 hpcnode82 autode.log.log[110444] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp3m2rn2wt
2024-03-21 15:28:24 hpcnode82 autode.log.log[110444] INFO Copying ['tmp_orca.inp']
2024-03-21 15:28:24 hpcnode82 autode.log.log[110444] INFO Function   ...running
2024-03-21 15:28:25 hpcnode82 mlptrain.log[110449] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 15:28:25 hpcnode82 mlptrain.log[110448] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 15:28:25 hpcnode82 mlptrain.log[110440] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 15:28:25 hpcnode82 autode.log.log[110440] INFO Calculation is in the gas phase
2024-03-21 15:28:25 hpcnode82 autode.log.log[110440] INFO Running calculation tmp_orca
2024-03-21 15:28:25 hpcnode82 autode.log.log[110440] INFO Generating input file(s) for tmp_orca
2024-03-21 15:28:25 hpcnode82 autode.log.log[110440] INFO No calculations have been performed here yet
2024-03-21 15:28:25 hpcnode82 autode.log.log[110440] INFO Running tmp_orca.inp using orca
2024-03-21 15:28:25 hpcnode82 autode.log.log[110440] INFO Setting the availability of ORCA
2024-03-21 15:28:25 hpcnode82 autode.log.log[110440] INFO ORCA is available
2024-03-21 15:28:25 hpcnode82 autode.log.log[110440] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpf41uf187
2024-03-21 15:28:25 hpcnode82 autode.log.log[110440] INFO Copying ['tmp_orca.inp']
2024-03-21 15:28:25 hpcnode82 autode.log.log[110440] INFO Function   ...running
2024-03-21 15:28:25 hpcnode82 mlptrain.log[110443] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 15:28:25 hpcnode82 mlptrain.log[110442] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 15:28:25 hpcnode82 autode.log.log[110442] INFO Calculation is in the gas phase
2024-03-21 15:28:25 hpcnode82 autode.log.log[110442] INFO Running calculation tmp_orca
2024-03-21 15:28:25 hpcnode82 autode.log.log[110442] INFO Generating input file(s) for tmp_orca
2024-03-21 15:28:25 hpcnode82 autode.log.log[110442] INFO No calculations have been performed here yet
2024-03-21 15:28:25 hpcnode82 autode.log.log[110442] INFO Running tmp_orca.inp using orca
2024-03-21 15:28:25 hpcnode82 autode.log.log[110442] INFO Setting the availability of ORCA
2024-03-21 15:28:25 hpcnode82 autode.log.log[110442] INFO ORCA is available
2024-03-21 15:28:25 hpcnode82 autode.log.log[110442] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpdb70sc0u
2024-03-21 15:28:25 hpcnode82 autode.log.log[110442] INFO Copying ['tmp_orca.inp']
2024-03-21 15:28:25 hpcnode82 autode.log.log[110442] INFO Function   ...running
2024-03-21 15:28:26 hpcnode82 mlptrain.log[110443] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 15:28:26 hpcnode82 autode.log.log[110443] INFO Calculation is in the gas phase
2024-03-21 15:28:26 hpcnode82 autode.log.log[110443] INFO Running calculation tmp_orca
2024-03-21 15:28:26 hpcnode82 autode.log.log[110443] INFO Generating input file(s) for tmp_orca
2024-03-21 15:28:26 hpcnode82 autode.log.log[110443] INFO No calculations have been performed here yet
2024-03-21 15:28:26 hpcnode82 autode.log.log[110443] INFO Running tmp_orca.inp using orca
2024-03-21 15:28:26 hpcnode82 autode.log.log[110443] INFO Setting the availability of ORCA
2024-03-21 15:28:26 hpcnode82 autode.log.log[110443] INFO ORCA is available
2024-03-21 15:28:26 hpcnode82 autode.log.log[110443] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpnx274rci
2024-03-21 15:28:26 hpcnode82 autode.log.log[110443] INFO Copying ['tmp_orca.inp']
2024-03-21 15:28:26 hpcnode82 autode.log.log[110443] INFO Function   ...running
2024-03-21 15:28:27 hpcnode82 mlptrain.log[110445] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 15:28:27 hpcnode82 mlptrain.log[110445] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 15:28:27 hpcnode82 autode.log.log[110445] INFO Calculation is in the gas phase
2024-03-21 15:28:27 hpcnode82 autode.log.log[110445] INFO Running calculation tmp_orca
2024-03-21 15:28:27 hpcnode82 autode.log.log[110445] INFO Generating input file(s) for tmp_orca
2024-03-21 15:28:27 hpcnode82 autode.log.log[110445] INFO No calculations have been performed here yet
2024-03-21 15:28:27 hpcnode82 autode.log.log[110445] INFO Running tmp_orca.inp using orca
2024-03-21 15:28:27 hpcnode82 autode.log.log[110445] INFO Setting the availability of ORCA
2024-03-21 15:28:27 hpcnode82 autode.log.log[110445] INFO ORCA is available
2024-03-21 15:28:27 hpcnode82 autode.log.log[110445] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpuz3ti3iu
2024-03-21 15:28:27 hpcnode82 autode.log.log[110445] INFO Copying ['tmp_orca.inp']
2024-03-21 15:28:27 hpcnode82 autode.log.log[110445] INFO Function   ...running
2024-03-21 15:28:29 hpcnode82 mlptrain.log[110446] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 15:28:29 hpcnode82 autode.log.log[110446] INFO Calculation is in the gas phase
2024-03-21 15:28:29 hpcnode82 autode.log.log[110446] INFO Running calculation tmp_orca
2024-03-21 15:28:29 hpcnode82 autode.log.log[110446] INFO Generating input file(s) for tmp_orca
2024-03-21 15:28:29 hpcnode82 autode.log.log[110446] INFO No calculations have been performed here yet
2024-03-21 15:28:29 hpcnode82 autode.log.log[110446] INFO Running tmp_orca.inp using orca
2024-03-21 15:28:29 hpcnode82 autode.log.log[110446] INFO Setting the availability of ORCA
2024-03-21 15:28:29 hpcnode82 autode.log.log[110446] INFO ORCA is available
2024-03-21 15:28:29 hpcnode82 autode.log.log[110446] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpxslpd69_
2024-03-21 15:28:29 hpcnode82 autode.log.log[110446] INFO Copying ['tmp_orca.inp']
2024-03-21 15:28:29 hpcnode82 autode.log.log[110446] INFO Function   ...running
2024-03-21 15:28:31 hpcnode82 mlptrain.log[110449] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 15:28:31 hpcnode82 mlptrain.log[110448] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 15:28:31 hpcnode82 mlptrain.log[110449] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 15:28:31 hpcnode82 autode.log.log[110449] INFO Calculation is in the gas phase
2024-03-21 15:28:31 hpcnode82 autode.log.log[110449] INFO Running calculation tmp_orca
2024-03-21 15:28:31 hpcnode82 autode.log.log[110449] INFO Generating input file(s) for tmp_orca
2024-03-21 15:28:31 hpcnode82 autode.log.log[110449] INFO No calculations have been performed here yet
2024-03-21 15:28:31 hpcnode82 autode.log.log[110449] INFO Running tmp_orca.inp using orca
2024-03-21 15:28:31 hpcnode82 autode.log.log[110449] INFO Setting the availability of ORCA
2024-03-21 15:28:31 hpcnode82 autode.log.log[110449] INFO ORCA is available
2024-03-21 15:28:31 hpcnode82 autode.log.log[110449] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpqrm_vos3
2024-03-21 15:28:31 hpcnode82 autode.log.log[110449] INFO Copying ['tmp_orca.inp']
2024-03-21 15:28:31 hpcnode82 autode.log.log[110449] INFO Function   ...running
2024-03-21 15:28:31 hpcnode82 mlptrain.log[110448] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 15:28:31 hpcnode82 autode.log.log[110448] INFO Calculation is in the gas phase
2024-03-21 15:28:31 hpcnode82 autode.log.log[110448] INFO Running calculation tmp_orca
2024-03-21 15:28:31 hpcnode82 autode.log.log[110448] INFO Generating input file(s) for tmp_orca
2024-03-21 15:28:31 hpcnode82 autode.log.log[110448] INFO No calculations have been performed here yet
2024-03-21 15:28:31 hpcnode82 autode.log.log[110448] INFO Running tmp_orca.inp using orca
2024-03-21 15:28:31 hpcnode82 autode.log.log[110448] INFO Setting the availability of ORCA
2024-03-21 15:28:31 hpcnode82 autode.log.log[110448] INFO ORCA is available
2024-03-21 15:28:31 hpcnode82 autode.log.log[110448] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmph3li2i7x
2024-03-21 15:28:31 hpcnode82 autode.log.log[110448] INFO Copying ['tmp_orca.inp']
2024-03-21 15:28:31 hpcnode82 autode.log.log[110448] INFO Function   ...running
2024-03-21 16:38:43 hpcnode82 autode.log.log[110445] INFO            ...done
2024-03-21 16:38:43 hpcnode82 autode.log.log[110445] INFO Copying back tmp_orca.inp
2024-03-21 16:38:43 hpcnode82 autode.log.log[110445] INFO Copying back tmp_orca.out
2024-03-21 16:38:43 hpcnode82 autode.log.log[110445] INFO Copying back tmp_orca.xyz
2024-03-21 16:38:43 hpcnode82 autode.log.log[110445] INFO Removing temporary directory
2024-03-21 16:38:43 hpcnode82 autode.log.log[110445] INFO Keeping input files
2024-03-21 16:38:43 hpcnode82 autode.log.log[110445] INFO Setting output file lines
2024-03-21 16:38:43 hpcnode82 autode.log.log[110445] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 16:38:43 hpcnode82 autode.log.log[110445] INFO Getting gradients from tmp_orca.out
2024-03-21 16:38:43 hpcnode82 autode.log.log[110445] INFO Getting energy from tmp_orca.out
2024-03-21 16:38:43 hpcnode82 autode.log.log[110445] INFO Checking for tmp_orca.out normal termination
2024-03-21 16:38:43 hpcnode82 autode.log.log[110445] INFO orca terminated normally
2024-03-21 16:38:43 hpcnode82 autode.log.log[110445] INFO Getting atomic charges from tmp_orca.out
2024-03-21 16:39:31 hpcnode82 autode.log.log[110448] INFO            ...done
2024-03-21 16:39:31 hpcnode82 autode.log.log[110448] INFO Copying back tmp_orca.inp
2024-03-21 16:39:31 hpcnode82 autode.log.log[110448] INFO Copying back tmp_orca.out
2024-03-21 16:39:31 hpcnode82 autode.log.log[110448] INFO Copying back tmp_orca.xyz
2024-03-21 16:39:31 hpcnode82 autode.log.log[110448] INFO Removing temporary directory
2024-03-21 16:39:31 hpcnode82 autode.log.log[110448] INFO Keeping input files
2024-03-21 16:39:31 hpcnode82 autode.log.log[110448] INFO Setting output file lines
2024-03-21 16:39:31 hpcnode82 autode.log.log[110448] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 16:39:31 hpcnode82 autode.log.log[110448] INFO Getting gradients from tmp_orca.out
2024-03-21 16:39:31 hpcnode82 autode.log.log[110448] INFO Getting energy from tmp_orca.out
2024-03-21 16:39:31 hpcnode82 autode.log.log[110448] INFO Checking for tmp_orca.out normal termination
2024-03-21 16:39:31 hpcnode82 autode.log.log[110448] INFO orca terminated normally
2024-03-21 16:39:31 hpcnode82 autode.log.log[110448] INFO Getting atomic charges from tmp_orca.out
2024-03-21 16:39:39 hpcnode82 autode.log.log[110441] INFO            ...done
2024-03-21 16:39:39 hpcnode82 autode.log.log[110441] INFO Copying back tmp_orca.inp
2024-03-21 16:39:39 hpcnode82 autode.log.log[110441] INFO Copying back tmp_orca.out
2024-03-21 16:39:39 hpcnode82 autode.log.log[110441] INFO Copying back tmp_orca.xyz
2024-03-21 16:39:39 hpcnode82 autode.log.log[110441] INFO Removing temporary directory
2024-03-21 16:39:39 hpcnode82 autode.log.log[110441] INFO Keeping input files
2024-03-21 16:39:39 hpcnode82 autode.log.log[110441] INFO Setting output file lines
2024-03-21 16:39:39 hpcnode82 autode.log.log[110441] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 16:39:39 hpcnode82 autode.log.log[110441] INFO Getting gradients from tmp_orca.out
2024-03-21 16:39:39 hpcnode82 autode.log.log[110441] INFO Getting energy from tmp_orca.out
2024-03-21 16:39:39 hpcnode82 autode.log.log[110441] INFO Checking for tmp_orca.out normal termination
2024-03-21 16:39:39 hpcnode82 autode.log.log[110441] INFO orca terminated normally
2024-03-21 16:39:39 hpcnode82 autode.log.log[110441] INFO Getting atomic charges from tmp_orca.out
2024-03-21 16:40:06 hpcnode82 autode.log.log[110444] INFO            ...done
2024-03-21 16:40:06 hpcnode82 autode.log.log[110444] INFO Copying back tmp_orca.inp
2024-03-21 16:40:06 hpcnode82 autode.log.log[110444] INFO Copying back tmp_orca.out
2024-03-21 16:40:06 hpcnode82 autode.log.log[110444] INFO Copying back tmp_orca.xyz
2024-03-21 16:40:06 hpcnode82 autode.log.log[110444] INFO Removing temporary directory
2024-03-21 16:40:06 hpcnode82 autode.log.log[110444] INFO Keeping input files
2024-03-21 16:40:06 hpcnode82 autode.log.log[110444] INFO Setting output file lines
2024-03-21 16:40:06 hpcnode82 autode.log.log[110444] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 16:40:06 hpcnode82 autode.log.log[110444] INFO Getting gradients from tmp_orca.out
2024-03-21 16:40:06 hpcnode82 autode.log.log[110444] INFO Getting energy from tmp_orca.out
2024-03-21 16:40:06 hpcnode82 autode.log.log[110444] INFO Checking for tmp_orca.out normal termination
2024-03-21 16:40:06 hpcnode82 autode.log.log[110444] INFO orca terminated normally
2024-03-21 16:40:06 hpcnode82 autode.log.log[110444] INFO Getting atomic charges from tmp_orca.out
2024-03-21 16:42:05 hpcnode82 autode.log.log[110443] INFO            ...done
2024-03-21 16:42:05 hpcnode82 autode.log.log[110443] INFO Copying back tmp_orca.inp
2024-03-21 16:42:05 hpcnode82 autode.log.log[110443] INFO Copying back tmp_orca.out
2024-03-21 16:42:05 hpcnode82 autode.log.log[110443] INFO Copying back tmp_orca.xyz
2024-03-21 16:42:05 hpcnode82 autode.log.log[110443] INFO Removing temporary directory
2024-03-21 16:42:05 hpcnode82 autode.log.log[110443] INFO Keeping input files
2024-03-21 16:42:05 hpcnode82 autode.log.log[110443] INFO Setting output file lines
2024-03-21 16:42:05 hpcnode82 autode.log.log[110443] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 16:42:05 hpcnode82 autode.log.log[110443] INFO Getting gradients from tmp_orca.out
2024-03-21 16:42:05 hpcnode82 autode.log.log[110443] INFO Getting energy from tmp_orca.out
2024-03-21 16:42:05 hpcnode82 autode.log.log[110443] INFO Checking for tmp_orca.out normal termination
2024-03-21 16:42:05 hpcnode82 autode.log.log[110443] INFO orca terminated normally
2024-03-21 16:42:05 hpcnode82 autode.log.log[110443] INFO Getting atomic charges from tmp_orca.out
2024-03-21 16:42:35 hpcnode82 autode.log.log[110446] INFO            ...done
2024-03-21 16:42:35 hpcnode82 autode.log.log[110446] INFO Copying back tmp_orca.inp
2024-03-21 16:42:35 hpcnode82 autode.log.log[110446] INFO Copying back tmp_orca.out
2024-03-21 16:42:35 hpcnode82 autode.log.log[110446] INFO Copying back tmp_orca.xyz
2024-03-21 16:42:35 hpcnode82 autode.log.log[110446] INFO Removing temporary directory
2024-03-21 16:42:35 hpcnode82 autode.log.log[110446] INFO Keeping input files
2024-03-21 16:42:35 hpcnode82 autode.log.log[110446] INFO Setting output file lines
2024-03-21 16:42:35 hpcnode82 autode.log.log[110446] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 16:42:35 hpcnode82 autode.log.log[110446] INFO Getting gradients from tmp_orca.out
2024-03-21 16:42:35 hpcnode82 autode.log.log[110446] INFO Getting energy from tmp_orca.out
2024-03-21 16:42:35 hpcnode82 autode.log.log[110446] INFO Checking for tmp_orca.out normal termination
2024-03-21 16:42:35 hpcnode82 autode.log.log[110446] INFO orca terminated normally
2024-03-21 16:42:35 hpcnode82 autode.log.log[110446] INFO Getting atomic charges from tmp_orca.out
2024-03-21 16:42:46 hpcnode82 autode.log.log[110442] INFO            ...done
2024-03-21 16:42:46 hpcnode82 autode.log.log[110442] INFO Copying back tmp_orca.inp
2024-03-21 16:42:46 hpcnode82 autode.log.log[110442] INFO Copying back tmp_orca.out
2024-03-21 16:42:46 hpcnode82 autode.log.log[110442] INFO Copying back tmp_orca.xyz
2024-03-21 16:42:46 hpcnode82 autode.log.log[110442] INFO Removing temporary directory
2024-03-21 16:42:46 hpcnode82 autode.log.log[110442] INFO Keeping input files
2024-03-21 16:42:46 hpcnode82 autode.log.log[110442] INFO Setting output file lines
2024-03-21 16:42:46 hpcnode82 autode.log.log[110442] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 16:42:46 hpcnode82 autode.log.log[110442] INFO Getting gradients from tmp_orca.out
2024-03-21 16:42:46 hpcnode82 autode.log.log[110442] INFO Getting energy from tmp_orca.out
2024-03-21 16:42:46 hpcnode82 autode.log.log[110442] INFO Checking for tmp_orca.out normal termination
2024-03-21 16:42:46 hpcnode82 autode.log.log[110442] INFO orca terminated normally
2024-03-21 16:42:46 hpcnode82 autode.log.log[110442] INFO Getting atomic charges from tmp_orca.out
2024-03-21 16:42:59 hpcnode82 autode.log.log[110447] INFO            ...done
2024-03-21 16:42:59 hpcnode82 autode.log.log[110447] INFO Copying back tmp_orca.inp
2024-03-21 16:42:59 hpcnode82 autode.log.log[110447] INFO Copying back tmp_orca.out
2024-03-21 16:42:59 hpcnode82 autode.log.log[110447] INFO Copying back tmp_orca.xyz
2024-03-21 16:42:59 hpcnode82 autode.log.log[110447] INFO Removing temporary directory
2024-03-21 16:42:59 hpcnode82 autode.log.log[110447] INFO Keeping input files
2024-03-21 16:42:59 hpcnode82 autode.log.log[110447] INFO Setting output file lines
2024-03-21 16:42:59 hpcnode82 autode.log.log[110447] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 16:42:59 hpcnode82 autode.log.log[110447] INFO Getting gradients from tmp_orca.out
2024-03-21 16:42:59 hpcnode82 autode.log.log[110447] INFO Getting energy from tmp_orca.out
2024-03-21 16:42:59 hpcnode82 autode.log.log[110447] INFO Checking for tmp_orca.out normal termination
2024-03-21 16:42:59 hpcnode82 autode.log.log[110447] INFO orca terminated normally
2024-03-21 16:42:59 hpcnode82 autode.log.log[110447] INFO Getting atomic charges from tmp_orca.out
2024-03-21 16:43:57 hpcnode82 autode.log.log[110449] INFO            ...done
2024-03-21 16:43:57 hpcnode82 autode.log.log[110449] INFO Copying back tmp_orca.inp
2024-03-21 16:43:57 hpcnode82 autode.log.log[110449] INFO Copying back tmp_orca.out
2024-03-21 16:43:57 hpcnode82 autode.log.log[110449] INFO Copying back tmp_orca.xyz
2024-03-21 16:43:57 hpcnode82 autode.log.log[110449] INFO Removing temporary directory
2024-03-21 16:43:57 hpcnode82 autode.log.log[110449] INFO Keeping input files
2024-03-21 16:43:57 hpcnode82 autode.log.log[110449] INFO Setting output file lines
2024-03-21 16:43:57 hpcnode82 autode.log.log[110449] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 16:43:57 hpcnode82 autode.log.log[110449] INFO Getting gradients from tmp_orca.out
2024-03-21 16:43:57 hpcnode82 autode.log.log[110449] INFO Getting energy from tmp_orca.out
2024-03-21 16:43:57 hpcnode82 autode.log.log[110449] INFO Checking for tmp_orca.out normal termination
2024-03-21 16:43:57 hpcnode82 autode.log.log[110449] INFO orca terminated normally
2024-03-21 16:43:57 hpcnode82 autode.log.log[110449] INFO Getting atomic charges from tmp_orca.out
2024-03-21 16:56:03 hpcnode82 autode.log.log[110440] INFO            ...done
2024-03-21 16:56:03 hpcnode82 autode.log.log[110440] INFO Copying back tmp_orca.inp
2024-03-21 16:56:03 hpcnode82 autode.log.log[110440] INFO Copying back tmp_orca.out
2024-03-21 16:56:03 hpcnode82 autode.log.log[110440] INFO Copying back tmp_orca.xyz
2024-03-21 16:56:03 hpcnode82 autode.log.log[110440] INFO Removing temporary directory
2024-03-21 16:56:03 hpcnode82 autode.log.log[110440] INFO Keeping input files
2024-03-21 16:56:03 hpcnode82 autode.log.log[110440] INFO Setting output file lines
2024-03-21 16:56:03 hpcnode82 autode.log.log[110440] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 16:56:03 hpcnode82 autode.log.log[110440] INFO Getting gradients from tmp_orca.out
2024-03-21 16:56:03 hpcnode82 autode.log.log[110440] INFO Getting energy from tmp_orca.out
2024-03-21 16:56:03 hpcnode82 autode.log.log[110440] INFO Checking for tmp_orca.out normal termination
2024-03-21 16:56:03 hpcnode82 autode.log.log[110440] INFO orca terminated normally
2024-03-21 16:56:03 hpcnode82 autode.log.log[110440] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-21 16:56:04 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-21 16:56:04 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-21 16:56:04 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-21 16:56:04 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-21 16:56:04 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *20* training data
2024-03-21 16:58:48 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 2.7 m
2024-03-21 16:58:48 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122151] INFO Running an extra 34.5 fs of MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122151] INFO Running MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122154] INFO Running an extra 34.5 fs of MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122154] INFO Running MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122151] INFO Using 1 core(s) for MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122151] INFO Initialising initial velocities for 300.0 K
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122154] INFO Using 1 core(s) for MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122154] INFO Initialising initial velocities for 300.0 K
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122156] INFO Running an extra 34.5 fs of MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122156] INFO Running MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122148] INFO Running an extra 34.5 fs of MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122148] INFO Running MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122156] INFO Using 1 core(s) for MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122156] INFO Initialising initial velocities for 300.0 K
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122148] INFO Using 1 core(s) for MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122148] INFO Initialising initial velocities for 300.0 K
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122153] INFO Running an extra 34.5 fs of MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122153] INFO Running MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122149] INFO Running an extra 34.5 fs of MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122149] INFO Running MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122153] INFO Using 1 core(s) for MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122153] INFO Initialising initial velocities for 300.0 K
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122155] INFO Running an extra 34.5 fs of MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122155] INFO Running MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122149] INFO Using 1 core(s) for MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122149] INFO Initialising initial velocities for 300.0 K
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122152] INFO Running an extra 34.5 fs of MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122152] INFO Running MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122155] INFO Using 1 core(s) for MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122155] INFO Initialising initial velocities for 300.0 K
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122152] INFO Using 1 core(s) for MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122152] INFO Initialising initial velocities for 300.0 K
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122150] INFO Running an extra 34.5 fs of MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122150] INFO Running MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122147] INFO Running an extra 34.5 fs of MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122147] INFO Running MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122147] INFO Using 1 core(s) for MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122150] INFO Using 1 core(s) for MLP MD
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122147] INFO Initialising initial velocities for 300.0 K
2024-03-21 16:58:51 hpcnode82 mlptrain.log[122150] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-21 17:02:47 hpcnode82 mlptrain.log[122147] INFO Running 73 steps with a timestep of 0.5 fs
2024-03-21 17:02:49 hpcnode82 mlptrain.log[122148] INFO Running 73 steps with a timestep of 0.5 fs
2024-03-21 17:02:50 hpcnode82 mlptrain.log[122156] INFO Running 73 steps with a timestep of 0.5 fs
2024-03-21 17:02:51 hpcnode82 mlptrain.log[122149] INFO Running 73 steps with a timestep of 0.5 fs
2024-03-21 17:02:51 hpcnode82 mlptrain.log[122151] INFO Running 73 steps with a timestep of 0.5 fs
2024-03-21 17:02:52 hpcnode82 mlptrain.log[122150] INFO Running 73 steps with a timestep of 0.5 fs
2024-03-21 17:02:52 hpcnode82 mlptrain.log[122154] INFO Running 73 steps with a timestep of 0.5 fs
2024-03-21 17:02:52 hpcnode82 mlptrain.log[122152] INFO Running 73 steps with a timestep of 0.5 fs
2024-03-21 17:02:52 hpcnode82 mlptrain.log[122155] INFO Running 73 steps with a timestep of 0.5 fs
2024-03-21 17:02:53 hpcnode82 mlptrain.log[122153] INFO Running 73 steps with a timestep of 0.5 fs
2024-03-21 17:03:04 hpcnode82 mlptrain.log[122147] INFO Running MLP MD
2024-03-21 17:03:04 hpcnode82 mlptrain.log[122147] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:04 hpcnode82 mlptrain.log[122147] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:06 hpcnode82 mlptrain.log[122148] INFO Running MLP MD
2024-03-21 17:03:06 hpcnode82 mlptrain.log[122148] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:06 hpcnode82 mlptrain.log[122148] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:06 hpcnode82 mlptrain.log[122156] INFO Running MLP MD
2024-03-21 17:03:06 hpcnode82 mlptrain.log[122156] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:06 hpcnode82 mlptrain.log[122156] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:07 hpcnode82 mlptrain.log[122147] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 17:03:07 hpcnode82 mlptrain.log[122151] INFO Running MLP MD
2024-03-21 17:03:07 hpcnode82 mlptrain.log[122149] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 17:03:07 hpcnode82 autode.log.log[122149] INFO Calculation is in the gas phase
2024-03-21 17:03:07 hpcnode82 autode.log.log[122149] INFO Running calculation tmp_orca
2024-03-21 17:03:07 hpcnode82 autode.log.log[122149] INFO Generating input file(s) for tmp_orca
2024-03-21 17:03:07 hpcnode82 autode.log.log[122149] INFO No calculations have been performed here yet
2024-03-21 17:03:07 hpcnode82 autode.log.log[122149] INFO Running tmp_orca.inp using orca
2024-03-21 17:03:07 hpcnode82 autode.log.log[122149] INFO Setting the availability of ORCA
2024-03-21 17:03:07 hpcnode82 autode.log.log[122149] INFO ORCA is available
2024-03-21 17:03:07 hpcnode82 autode.log.log[122149] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp5fwsessd
2024-03-21 17:03:07 hpcnode82 autode.log.log[122149] INFO Copying ['tmp_orca.inp']
2024-03-21 17:03:07 hpcnode82 autode.log.log[122149] INFO Function   ...running
2024-03-21 17:03:07 hpcnode82 mlptrain.log[122151] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:07 hpcnode82 mlptrain.log[122151] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:07 hpcnode82 mlptrain.log[122150] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 17:03:07 hpcnode82 autode.log.log[122150] INFO Calculation is in the gas phase
2024-03-21 17:03:07 hpcnode82 autode.log.log[122150] INFO Running calculation tmp_orca
2024-03-21 17:03:07 hpcnode82 autode.log.log[122150] INFO Generating input file(s) for tmp_orca
2024-03-21 17:03:07 hpcnode82 autode.log.log[122150] INFO No calculations have been performed here yet
2024-03-21 17:03:07 hpcnode82 autode.log.log[122150] INFO Running tmp_orca.inp using orca
2024-03-21 17:03:07 hpcnode82 autode.log.log[122150] INFO Setting the availability of ORCA
2024-03-21 17:03:07 hpcnode82 autode.log.log[122150] INFO ORCA is available
2024-03-21 17:03:07 hpcnode82 autode.log.log[122150] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp542_tqwp
2024-03-21 17:03:07 hpcnode82 autode.log.log[122150] INFO Copying ['tmp_orca.inp']
2024-03-21 17:03:07 hpcnode82 autode.log.log[122150] INFO Function   ...running
2024-03-21 17:03:07 hpcnode82 mlptrain.log[122147] INFO Running MLP MD
2024-03-21 17:03:07 hpcnode82 mlptrain.log[122147] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:07 hpcnode82 mlptrain.log[122147] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:08 hpcnode82 mlptrain.log[122153] INFO Running MLP MD
2024-03-21 17:03:08 hpcnode82 mlptrain.log[122153] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:08 hpcnode82 mlptrain.log[122153] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:08 hpcnode82 mlptrain.log[122154] INFO Running MLP MD
2024-03-21 17:03:08 hpcnode82 mlptrain.log[122154] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:08 hpcnode82 mlptrain.log[122154] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:08 hpcnode82 mlptrain.log[122152] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 17:03:08 hpcnode82 autode.log.log[122152] INFO Calculation is in the gas phase
2024-03-21 17:03:08 hpcnode82 autode.log.log[122152] INFO Running calculation tmp_orca
2024-03-21 17:03:08 hpcnode82 autode.log.log[122152] INFO Generating input file(s) for tmp_orca
2024-03-21 17:03:08 hpcnode82 autode.log.log[122152] INFO No calculations have been performed here yet
2024-03-21 17:03:08 hpcnode82 autode.log.log[122152] INFO Running tmp_orca.inp using orca
2024-03-21 17:03:08 hpcnode82 autode.log.log[122152] INFO Setting the availability of ORCA
2024-03-21 17:03:08 hpcnode82 autode.log.log[122152] INFO ORCA is available
2024-03-21 17:03:08 hpcnode82 autode.log.log[122152] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp33f5uew9
2024-03-21 17:03:08 hpcnode82 autode.log.log[122152] INFO Copying ['tmp_orca.inp']
2024-03-21 17:03:08 hpcnode82 autode.log.log[122152] INFO Function   ...running
2024-03-21 17:03:09 hpcnode82 mlptrain.log[122155] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 17:03:09 hpcnode82 autode.log.log[122155] INFO Calculation is in the gas phase
2024-03-21 17:03:09 hpcnode82 autode.log.log[122155] INFO Running calculation tmp_orca
2024-03-21 17:03:09 hpcnode82 autode.log.log[122155] INFO Generating input file(s) for tmp_orca
2024-03-21 17:03:09 hpcnode82 autode.log.log[122155] INFO No calculations have been performed here yet
2024-03-21 17:03:09 hpcnode82 autode.log.log[122155] INFO Running tmp_orca.inp using orca
2024-03-21 17:03:09 hpcnode82 autode.log.log[122155] INFO Setting the availability of ORCA
2024-03-21 17:03:09 hpcnode82 autode.log.log[122155] INFO ORCA is available
2024-03-21 17:03:09 hpcnode82 autode.log.log[122155] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmprkgxflqr
2024-03-21 17:03:09 hpcnode82 autode.log.log[122155] INFO Copying ['tmp_orca.inp']
2024-03-21 17:03:09 hpcnode82 autode.log.log[122155] INFO Function   ...running
2024-03-21 17:03:09 hpcnode82 mlptrain.log[122148] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 17:03:10 hpcnode82 mlptrain.log[122156] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 17:03:10 hpcnode82 mlptrain.log[122148] INFO Running MLP MD
2024-03-21 17:03:10 hpcnode82 mlptrain.log[122148] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:10 hpcnode82 mlptrain.log[122148] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:10 hpcnode82 mlptrain.log[122156] INFO Running MLP MD
2024-03-21 17:03:10 hpcnode82 mlptrain.log[122156] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:10 hpcnode82 mlptrain.log[122156] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:10 hpcnode82 mlptrain.log[122147] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 17:03:10 hpcnode82 mlptrain.log[122151] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 17:03:11 hpcnode82 mlptrain.log[122153] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 17:03:11 hpcnode82 mlptrain.log[122151] INFO Running MLP MD
2024-03-21 17:03:11 hpcnode82 mlptrain.log[122151] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:11 hpcnode82 mlptrain.log[122151] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:12 hpcnode82 mlptrain.log[122153] INFO Running MLP MD
2024-03-21 17:03:12 hpcnode82 mlptrain.log[122153] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:12 hpcnode82 mlptrain.log[122153] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:12 hpcnode82 mlptrain.log[122154] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 17:03:12 hpcnode82 mlptrain.log[122147] INFO Running MLP MD
2024-03-21 17:03:12 hpcnode82 mlptrain.log[122147] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:12 hpcnode82 mlptrain.log[122147] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:13 hpcnode82 mlptrain.log[122154] INFO Running MLP MD
2024-03-21 17:03:13 hpcnode82 mlptrain.log[122154] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:13 hpcnode82 mlptrain.log[122154] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:13 hpcnode82 mlptrain.log[122148] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 17:03:13 hpcnode82 mlptrain.log[122156] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 17:03:14 hpcnode82 mlptrain.log[122151] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 17:03:15 hpcnode82 mlptrain.log[122153] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 17:03:15 hpcnode82 mlptrain.log[122156] INFO Running MLP MD
2024-03-21 17:03:15 hpcnode82 mlptrain.log[122156] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:15 hpcnode82 mlptrain.log[122156] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:15 hpcnode82 mlptrain.log[122148] INFO Running MLP MD
2024-03-21 17:03:15 hpcnode82 mlptrain.log[122148] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:15 hpcnode82 mlptrain.log[122148] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:16 hpcnode82 mlptrain.log[122147] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 17:03:16 hpcnode82 mlptrain.log[122151] INFO Running MLP MD
2024-03-21 17:03:16 hpcnode82 mlptrain.log[122151] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:16 hpcnode82 mlptrain.log[122151] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:16 hpcnode82 mlptrain.log[122154] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 17:03:17 hpcnode82 mlptrain.log[122153] INFO Running MLP MD
2024-03-21 17:03:17 hpcnode82 mlptrain.log[122153] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:17 hpcnode82 mlptrain.log[122153] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:18 hpcnode82 mlptrain.log[122154] INFO Running MLP MD
2024-03-21 17:03:18 hpcnode82 mlptrain.log[122154] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:18 hpcnode82 mlptrain.log[122154] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:19 hpcnode82 mlptrain.log[122156] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 17:03:19 hpcnode82 mlptrain.log[122148] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 17:03:20 hpcnode82 mlptrain.log[122151] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 17:03:21 hpcnode82 mlptrain.log[122153] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 17:03:21 hpcnode82 mlptrain.log[122147] INFO Running MLP MD
2024-03-21 17:03:21 hpcnode82 mlptrain.log[122147] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:21 hpcnode82 mlptrain.log[122147] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:21 hpcnode82 mlptrain.log[122154] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 17:03:25 hpcnode82 mlptrain.log[122156] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 17:03:25 hpcnode82 autode.log.log[122156] INFO Calculation is in the gas phase
2024-03-21 17:03:25 hpcnode82 autode.log.log[122156] INFO Running calculation tmp_orca
2024-03-21 17:03:25 hpcnode82 autode.log.log[122156] INFO Generating input file(s) for tmp_orca
2024-03-21 17:03:25 hpcnode82 autode.log.log[122156] INFO No calculations have been performed here yet
2024-03-21 17:03:25 hpcnode82 autode.log.log[122156] INFO Running tmp_orca.inp using orca
2024-03-21 17:03:25 hpcnode82 autode.log.log[122156] INFO Setting the availability of ORCA
2024-03-21 17:03:25 hpcnode82 autode.log.log[122156] INFO ORCA is available
2024-03-21 17:03:25 hpcnode82 autode.log.log[122156] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp8pwdhtcl
2024-03-21 17:03:25 hpcnode82 autode.log.log[122156] INFO Copying ['tmp_orca.inp']
2024-03-21 17:03:25 hpcnode82 autode.log.log[122156] INFO Function   ...running
2024-03-21 17:03:25 hpcnode82 mlptrain.log[122147] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 17:03:25 hpcnode82 mlptrain.log[122148] INFO Running MLP MD
2024-03-21 17:03:25 hpcnode82 mlptrain.log[122148] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:25 hpcnode82 mlptrain.log[122148] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:26 hpcnode82 mlptrain.log[122151] INFO Running MLP MD
2024-03-21 17:03:26 hpcnode82 mlptrain.log[122151] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:26 hpcnode82 mlptrain.log[122151] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:26 hpcnode82 mlptrain.log[122153] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 17:03:26 hpcnode82 autode.log.log[122153] INFO Calculation is in the gas phase
2024-03-21 17:03:26 hpcnode82 autode.log.log[122153] INFO Running calculation tmp_orca
2024-03-21 17:03:26 hpcnode82 autode.log.log[122153] INFO Generating input file(s) for tmp_orca
2024-03-21 17:03:26 hpcnode82 autode.log.log[122153] INFO No calculations have been performed here yet
2024-03-21 17:03:26 hpcnode82 autode.log.log[122153] INFO Running tmp_orca.inp using orca
2024-03-21 17:03:26 hpcnode82 autode.log.log[122153] INFO Setting the availability of ORCA
2024-03-21 17:03:26 hpcnode82 autode.log.log[122153] INFO ORCA is available
2024-03-21 17:03:26 hpcnode82 autode.log.log[122153] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp4jdnd7po
2024-03-21 17:03:26 hpcnode82 autode.log.log[122153] INFO Copying ['tmp_orca.inp']
2024-03-21 17:03:26 hpcnode82 autode.log.log[122153] INFO Function   ...running
2024-03-21 17:03:28 hpcnode82 mlptrain.log[122154] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 17:03:28 hpcnode82 autode.log.log[122154] INFO Calculation is in the gas phase
2024-03-21 17:03:28 hpcnode82 autode.log.log[122154] INFO Running calculation tmp_orca
2024-03-21 17:03:28 hpcnode82 autode.log.log[122154] INFO Generating input file(s) for tmp_orca
2024-03-21 17:03:28 hpcnode82 autode.log.log[122154] INFO No calculations have been performed here yet
2024-03-21 17:03:28 hpcnode82 autode.log.log[122154] INFO Running tmp_orca.inp using orca
2024-03-21 17:03:28 hpcnode82 autode.log.log[122154] INFO Setting the availability of ORCA
2024-03-21 17:03:28 hpcnode82 autode.log.log[122154] INFO ORCA is available
2024-03-21 17:03:28 hpcnode82 autode.log.log[122154] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp66e7jcez
2024-03-21 17:03:28 hpcnode82 autode.log.log[122154] INFO Copying ['tmp_orca.inp']
2024-03-21 17:03:28 hpcnode82 autode.log.log[122154] INFO Function   ...running
2024-03-21 17:03:28 hpcnode82 mlptrain.log[122148] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 17:03:29 hpcnode82 mlptrain.log[122151] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 17:03:37 hpcnode82 mlptrain.log[122147] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 17:03:41 hpcnode82 mlptrain.log[122147] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 17:03:41 hpcnode82 autode.log.log[122147] INFO Calculation is in the gas phase
2024-03-21 17:03:41 hpcnode82 autode.log.log[122147] INFO Running calculation tmp_orca
2024-03-21 17:03:41 hpcnode82 autode.log.log[122147] INFO Generating input file(s) for tmp_orca
2024-03-21 17:03:41 hpcnode82 autode.log.log[122147] INFO No calculations have been performed here yet
2024-03-21 17:03:41 hpcnode82 autode.log.log[122147] INFO Running tmp_orca.inp using orca
2024-03-21 17:03:41 hpcnode82 autode.log.log[122147] INFO Setting the availability of ORCA
2024-03-21 17:03:41 hpcnode82 autode.log.log[122147] INFO ORCA is available
2024-03-21 17:03:41 hpcnode82 autode.log.log[122147] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpulba9m1w
2024-03-21 17:03:41 hpcnode82 autode.log.log[122147] INFO Copying ['tmp_orca.inp']
2024-03-21 17:03:41 hpcnode82 autode.log.log[122147] INFO Function   ...running
2024-03-21 17:03:41 hpcnode82 mlptrain.log[122148] INFO Running MLP MD
2024-03-21 17:03:41 hpcnode82 mlptrain.log[122148] INFO Using 1 core(s) for MLP MD
2024-03-21 17:03:41 hpcnode82 mlptrain.log[122148] INFO Initialising initial velocities for 300.0 K
2024-03-21 17:03:42 hpcnode82 mlptrain.log[122151] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 17:03:42 hpcnode82 autode.log.log[122151] INFO Calculation is in the gas phase
2024-03-21 17:03:42 hpcnode82 autode.log.log[122151] INFO Running calculation tmp_orca
2024-03-21 17:03:42 hpcnode82 autode.log.log[122151] INFO Generating input file(s) for tmp_orca
2024-03-21 17:03:42 hpcnode82 autode.log.log[122151] INFO No calculations have been performed here yet
2024-03-21 17:03:42 hpcnode82 autode.log.log[122151] INFO Running tmp_orca.inp using orca
2024-03-21 17:03:42 hpcnode82 autode.log.log[122151] INFO Setting the availability of ORCA
2024-03-21 17:03:42 hpcnode82 autode.log.log[122151] INFO ORCA is available
2024-03-21 17:03:42 hpcnode82 autode.log.log[122151] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpxt6ji6o7
2024-03-21 17:03:42 hpcnode82 autode.log.log[122151] INFO Copying ['tmp_orca.inp']
2024-03-21 17:03:42 hpcnode82 autode.log.log[122151] INFO Function   ...running
2024-03-21 17:03:44 hpcnode82 mlptrain.log[122148] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 17:04:01 hpcnode82 mlptrain.log[122148] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 17:04:03 hpcnode82 mlptrain.log[122148] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 17:04:03 hpcnode82 autode.log.log[122148] INFO Calculation is in the gas phase
2024-03-21 17:04:03 hpcnode82 autode.log.log[122148] INFO Running calculation tmp_orca
2024-03-21 17:04:03 hpcnode82 autode.log.log[122148] INFO Generating input file(s) for tmp_orca
2024-03-21 17:04:03 hpcnode82 autode.log.log[122148] INFO No calculations have been performed here yet
2024-03-21 17:04:03 hpcnode82 autode.log.log[122148] INFO Running tmp_orca.inp using orca
2024-03-21 17:04:03 hpcnode82 autode.log.log[122148] INFO Setting the availability of ORCA
2024-03-21 17:04:03 hpcnode82 autode.log.log[122148] INFO ORCA is available
2024-03-21 17:04:03 hpcnode82 autode.log.log[122148] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpywcq1fej
2024-03-21 17:04:03 hpcnode82 autode.log.log[122148] INFO Copying ['tmp_orca.inp']
2024-03-21 17:04:03 hpcnode82 autode.log.log[122148] INFO Function   ...running
2024-03-21 18:02:09 hpcnode82 autode.log.log[122148] INFO            ...done
2024-03-21 18:02:09 hpcnode82 autode.log.log[122148] INFO Copying back tmp_orca.inp
2024-03-21 18:02:09 hpcnode82 autode.log.log[122148] INFO Copying back tmp_orca.out
2024-03-21 18:02:09 hpcnode82 autode.log.log[122148] INFO Copying back tmp_orca.xyz
2024-03-21 18:02:09 hpcnode82 autode.log.log[122148] INFO Removing temporary directory
2024-03-21 18:02:09 hpcnode82 autode.log.log[122148] INFO Keeping input files
2024-03-21 18:02:09 hpcnode82 autode.log.log[122148] INFO Setting output file lines
2024-03-21 18:02:09 hpcnode82 autode.log.log[122148] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 18:02:09 hpcnode82 autode.log.log[122148] INFO Getting gradients from tmp_orca.out
2024-03-21 18:02:09 hpcnode82 autode.log.log[122148] INFO Getting energy from tmp_orca.out
2024-03-21 18:02:09 hpcnode82 autode.log.log[122148] INFO Checking for tmp_orca.out normal termination
2024-03-21 18:02:09 hpcnode82 autode.log.log[122148] INFO orca terminated normally
2024-03-21 18:02:09 hpcnode82 autode.log.log[122148] INFO Getting atomic charges from tmp_orca.out
2024-03-21 18:05:11 hpcnode82 autode.log.log[122151] INFO            ...done
2024-03-21 18:05:11 hpcnode82 autode.log.log[122151] INFO Copying back tmp_orca.inp
2024-03-21 18:05:11 hpcnode82 autode.log.log[122151] INFO Copying back tmp_orca.out
2024-03-21 18:05:11 hpcnode82 autode.log.log[122151] INFO Copying back tmp_orca.xyz
2024-03-21 18:05:11 hpcnode82 autode.log.log[122151] INFO Removing temporary directory
2024-03-21 18:05:11 hpcnode82 autode.log.log[122151] INFO Keeping input files
2024-03-21 18:05:11 hpcnode82 autode.log.log[122151] INFO Setting output file lines
2024-03-21 18:05:11 hpcnode82 autode.log.log[122151] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 18:05:11 hpcnode82 autode.log.log[122151] INFO Getting gradients from tmp_orca.out
2024-03-21 18:05:11 hpcnode82 autode.log.log[122151] INFO Getting energy from tmp_orca.out
2024-03-21 18:05:11 hpcnode82 autode.log.log[122151] INFO Checking for tmp_orca.out normal termination
2024-03-21 18:05:11 hpcnode82 autode.log.log[122151] INFO orca terminated normally
2024-03-21 18:05:11 hpcnode82 autode.log.log[122151] INFO Getting atomic charges from tmp_orca.out
2024-03-21 18:06:27 hpcnode82 autode.log.log[122152] INFO            ...done
2024-03-21 18:06:27 hpcnode82 autode.log.log[122152] INFO Copying back tmp_orca.inp
2024-03-21 18:06:27 hpcnode82 autode.log.log[122152] INFO Copying back tmp_orca.out
2024-03-21 18:06:27 hpcnode82 autode.log.log[122152] INFO Copying back tmp_orca.xyz
2024-03-21 18:06:27 hpcnode82 autode.log.log[122152] INFO Removing temporary directory
2024-03-21 18:06:27 hpcnode82 autode.log.log[122152] INFO Keeping input files
2024-03-21 18:06:27 hpcnode82 autode.log.log[122152] INFO Setting output file lines
2024-03-21 18:06:27 hpcnode82 autode.log.log[122152] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 18:06:27 hpcnode82 autode.log.log[122152] INFO Getting gradients from tmp_orca.out
2024-03-21 18:06:27 hpcnode82 autode.log.log[122152] INFO Getting energy from tmp_orca.out
2024-03-21 18:06:27 hpcnode82 autode.log.log[122152] INFO Checking for tmp_orca.out normal termination
2024-03-21 18:06:27 hpcnode82 autode.log.log[122152] INFO orca terminated normally
2024-03-21 18:06:27 hpcnode82 autode.log.log[122152] INFO Getting atomic charges from tmp_orca.out
2024-03-21 18:06:36 hpcnode82 autode.log.log[122147] INFO            ...done
2024-03-21 18:06:36 hpcnode82 autode.log.log[122147] INFO Copying back tmp_orca.inp
2024-03-21 18:06:36 hpcnode82 autode.log.log[122147] INFO Copying back tmp_orca.out
2024-03-21 18:06:36 hpcnode82 autode.log.log[122147] INFO Copying back tmp_orca.xyz
2024-03-21 18:06:36 hpcnode82 autode.log.log[122147] INFO Removing temporary directory
2024-03-21 18:06:36 hpcnode82 autode.log.log[122147] INFO Keeping input files
2024-03-21 18:06:36 hpcnode82 autode.log.log[122147] INFO Setting output file lines
2024-03-21 18:06:36 hpcnode82 autode.log.log[122147] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 18:06:36 hpcnode82 autode.log.log[122147] INFO Getting gradients from tmp_orca.out
2024-03-21 18:06:36 hpcnode82 autode.log.log[122147] INFO Getting energy from tmp_orca.out
2024-03-21 18:06:36 hpcnode82 autode.log.log[122147] INFO Checking for tmp_orca.out normal termination
2024-03-21 18:06:36 hpcnode82 autode.log.log[122147] INFO orca terminated normally
2024-03-21 18:06:36 hpcnode82 autode.log.log[122147] INFO Getting atomic charges from tmp_orca.out
2024-03-21 18:08:07 hpcnode82 autode.log.log[122150] INFO            ...done
2024-03-21 18:08:07 hpcnode82 autode.log.log[122150] INFO Copying back tmp_orca.inp
2024-03-21 18:08:07 hpcnode82 autode.log.log[122150] INFO Copying back tmp_orca.out
2024-03-21 18:08:07 hpcnode82 autode.log.log[122150] INFO Copying back tmp_orca.xyz
2024-03-21 18:08:07 hpcnode82 autode.log.log[122150] INFO Removing temporary directory
2024-03-21 18:08:07 hpcnode82 autode.log.log[122150] INFO Keeping input files
2024-03-21 18:08:07 hpcnode82 autode.log.log[122150] INFO Setting output file lines
2024-03-21 18:08:07 hpcnode82 autode.log.log[122150] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 18:08:07 hpcnode82 autode.log.log[122150] INFO Getting gradients from tmp_orca.out
2024-03-21 18:08:07 hpcnode82 autode.log.log[122150] INFO Getting energy from tmp_orca.out
2024-03-21 18:08:07 hpcnode82 autode.log.log[122150] INFO Checking for tmp_orca.out normal termination
2024-03-21 18:08:07 hpcnode82 autode.log.log[122150] INFO orca terminated normally
2024-03-21 18:08:07 hpcnode82 autode.log.log[122150] INFO Getting atomic charges from tmp_orca.out
2024-03-21 18:08:11 hpcnode82 autode.log.log[122154] INFO            ...done
2024-03-21 18:08:11 hpcnode82 autode.log.log[122154] INFO Copying back tmp_orca.inp
2024-03-21 18:08:11 hpcnode82 autode.log.log[122154] INFO Copying back tmp_orca.out
2024-03-21 18:08:11 hpcnode82 autode.log.log[122154] INFO Copying back tmp_orca.xyz
2024-03-21 18:08:11 hpcnode82 autode.log.log[122154] INFO Removing temporary directory
2024-03-21 18:08:11 hpcnode82 autode.log.log[122154] INFO Keeping input files
2024-03-21 18:08:11 hpcnode82 autode.log.log[122154] INFO Setting output file lines
2024-03-21 18:08:11 hpcnode82 autode.log.log[122154] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 18:08:11 hpcnode82 autode.log.log[122154] INFO Getting gradients from tmp_orca.out
2024-03-21 18:08:11 hpcnode82 autode.log.log[122154] INFO Getting energy from tmp_orca.out
2024-03-21 18:08:11 hpcnode82 autode.log.log[122154] INFO Checking for tmp_orca.out normal termination
2024-03-21 18:08:11 hpcnode82 autode.log.log[122154] INFO orca terminated normally
2024-03-21 18:08:11 hpcnode82 autode.log.log[122154] INFO Getting atomic charges from tmp_orca.out
2024-03-21 18:08:46 hpcnode82 autode.log.log[122149] INFO            ...done
2024-03-21 18:08:46 hpcnode82 autode.log.log[122149] INFO Copying back tmp_orca.inp
2024-03-21 18:08:46 hpcnode82 autode.log.log[122149] INFO Copying back tmp_orca.out
2024-03-21 18:08:46 hpcnode82 autode.log.log[122149] INFO Copying back tmp_orca.xyz
2024-03-21 18:08:46 hpcnode82 autode.log.log[122149] INFO Removing temporary directory
2024-03-21 18:08:46 hpcnode82 autode.log.log[122149] INFO Keeping input files
2024-03-21 18:08:46 hpcnode82 autode.log.log[122149] INFO Setting output file lines
2024-03-21 18:08:46 hpcnode82 autode.log.log[122149] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 18:08:46 hpcnode82 autode.log.log[122149] INFO Getting gradients from tmp_orca.out
2024-03-21 18:08:46 hpcnode82 autode.log.log[122149] INFO Getting energy from tmp_orca.out
2024-03-21 18:08:46 hpcnode82 autode.log.log[122149] INFO Checking for tmp_orca.out normal termination
2024-03-21 18:08:46 hpcnode82 autode.log.log[122149] INFO orca terminated normally
2024-03-21 18:08:46 hpcnode82 autode.log.log[122149] INFO Getting atomic charges from tmp_orca.out
2024-03-21 18:08:51 hpcnode82 autode.log.log[122153] INFO            ...done
2024-03-21 18:08:51 hpcnode82 autode.log.log[122153] INFO Copying back tmp_orca.inp
2024-03-21 18:08:51 hpcnode82 autode.log.log[122153] INFO Copying back tmp_orca.out
2024-03-21 18:08:51 hpcnode82 autode.log.log[122153] INFO Copying back tmp_orca.xyz
2024-03-21 18:08:51 hpcnode82 autode.log.log[122153] INFO Removing temporary directory
2024-03-21 18:08:51 hpcnode82 autode.log.log[122153] INFO Keeping input files
2024-03-21 18:08:51 hpcnode82 autode.log.log[122153] INFO Setting output file lines
2024-03-21 18:08:51 hpcnode82 autode.log.log[122153] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 18:08:51 hpcnode82 autode.log.log[122153] INFO Getting gradients from tmp_orca.out
2024-03-21 18:08:51 hpcnode82 autode.log.log[122153] INFO Getting energy from tmp_orca.out
2024-03-21 18:08:51 hpcnode82 autode.log.log[122153] INFO Checking for tmp_orca.out normal termination
2024-03-21 18:08:51 hpcnode82 autode.log.log[122153] INFO orca terminated normally
2024-03-21 18:08:51 hpcnode82 autode.log.log[122153] INFO Getting atomic charges from tmp_orca.out
2024-03-21 18:08:53 hpcnode82 autode.log.log[122156] INFO            ...done
2024-03-21 18:08:53 hpcnode82 autode.log.log[122156] INFO Copying back tmp_orca.inp
2024-03-21 18:08:53 hpcnode82 autode.log.log[122156] INFO Copying back tmp_orca.out
2024-03-21 18:08:53 hpcnode82 autode.log.log[122156] INFO Copying back tmp_orca.xyz
2024-03-21 18:08:53 hpcnode82 autode.log.log[122156] INFO Removing temporary directory
2024-03-21 18:08:53 hpcnode82 autode.log.log[122156] INFO Keeping input files
2024-03-21 18:08:53 hpcnode82 autode.log.log[122156] INFO Setting output file lines
2024-03-21 18:08:53 hpcnode82 autode.log.log[122156] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 18:08:53 hpcnode82 autode.log.log[122156] INFO Getting gradients from tmp_orca.out
2024-03-21 18:08:53 hpcnode82 autode.log.log[122156] INFO Getting energy from tmp_orca.out
2024-03-21 18:08:53 hpcnode82 autode.log.log[122156] INFO Checking for tmp_orca.out normal termination
2024-03-21 18:08:53 hpcnode82 autode.log.log[122156] INFO orca terminated normally
2024-03-21 18:08:53 hpcnode82 autode.log.log[122156] INFO Getting atomic charges from tmp_orca.out
2024-03-21 18:08:55 hpcnode82 autode.log.log[122155] INFO            ...done
2024-03-21 18:08:55 hpcnode82 autode.log.log[122155] INFO Copying back tmp_orca.inp
2024-03-21 18:08:55 hpcnode82 autode.log.log[122155] INFO Copying back tmp_orca.out
2024-03-21 18:08:55 hpcnode82 autode.log.log[122155] INFO Copying back tmp_orca.xyz
2024-03-21 18:08:55 hpcnode82 autode.log.log[122155] INFO Removing temporary directory
2024-03-21 18:08:55 hpcnode82 autode.log.log[122155] INFO Keeping input files
2024-03-21 18:08:55 hpcnode82 autode.log.log[122155] INFO Setting output file lines
2024-03-21 18:08:55 hpcnode82 autode.log.log[122155] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 18:08:55 hpcnode82 autode.log.log[122155] INFO Getting gradients from tmp_orca.out
2024-03-21 18:08:55 hpcnode82 autode.log.log[122155] INFO Getting energy from tmp_orca.out
2024-03-21 18:08:55 hpcnode82 autode.log.log[122155] INFO Checking for tmp_orca.out normal termination
2024-03-21 18:08:55 hpcnode82 autode.log.log[122155] INFO orca terminated normally
2024-03-21 18:08:55 hpcnode82 autode.log.log[122155] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-21 18:08:56 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-21 18:08:56 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-21 18:08:56 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-21 18:08:56 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-21 18:08:56 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *30* training data
2024-03-21 18:11:40 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 2.7 m
2024-03-21 18:11:40 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129050] INFO Running an extra 36.5 fs of MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129050] INFO Running MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129050] INFO Using 1 core(s) for MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129050] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129048] INFO Running an extra 36.5 fs of MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129048] INFO Running MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129048] INFO Using 1 core(s) for MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129048] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129054] INFO Running an extra 36.5 fs of MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129054] INFO Running MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129054] INFO Using 1 core(s) for MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129054] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129052] INFO Running an extra 36.5 fs of MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129052] INFO Running MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129052] INFO Using 1 core(s) for MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129052] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129055] INFO Running an extra 36.5 fs of MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129055] INFO Running MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129055] INFO Using 1 core(s) for MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129055] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129049] INFO Running an extra 36.5 fs of MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129049] INFO Running MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129049] INFO Using 1 core(s) for MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129049] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129053] INFO Running an extra 36.5 fs of MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129053] INFO Running MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129053] INFO Using 1 core(s) for MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129053] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129051] INFO Running an extra 36.5 fs of MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129051] INFO Running MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129051] INFO Using 1 core(s) for MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129051] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129045] INFO Running an extra 36.5 fs of MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129045] INFO Running MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129045] INFO Using 1 core(s) for MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129045] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129047] INFO Running an extra 36.5 fs of MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129047] INFO Running MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129047] INFO Using 1 core(s) for MLP MD
2024-03-21 18:11:43 hpcnode82 mlptrain.log[129047] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-21 18:15:24 hpcnode82 mlptrain.log[129049] INFO Running 77 steps with a timestep of 0.5 fs
2024-03-21 18:15:25 hpcnode82 mlptrain.log[129054] INFO Running 77 steps with a timestep of 0.5 fs
2024-03-21 18:15:27 hpcnode82 mlptrain.log[129053] INFO Running 77 steps with a timestep of 0.5 fs
2024-03-21 18:15:28 hpcnode82 mlptrain.log[129055] INFO Running 77 steps with a timestep of 0.5 fs
2024-03-21 18:15:30 hpcnode82 mlptrain.log[129048] INFO Running 77 steps with a timestep of 0.5 fs
2024-03-21 18:15:30 hpcnode82 mlptrain.log[129051] INFO Running 77 steps with a timestep of 0.5 fs
2024-03-21 18:15:32 hpcnode82 mlptrain.log[129052] INFO Running 77 steps with a timestep of 0.5 fs
2024-03-21 18:15:32 hpcnode82 mlptrain.log[129045] INFO Running 77 steps with a timestep of 0.5 fs
2024-03-21 18:15:34 hpcnode82 mlptrain.log[129050] INFO Running 77 steps with a timestep of 0.5 fs
2024-03-21 18:15:34 hpcnode82 mlptrain.log[129047] INFO Running 77 steps with a timestep of 0.5 fs
2024-03-21 18:15:41 hpcnode82 mlptrain.log[129054] INFO Running MLP MD
2024-03-21 18:15:41 hpcnode82 mlptrain.log[129054] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:41 hpcnode82 mlptrain.log[129054] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:41 hpcnode82 mlptrain.log[129049] INFO Running MLP MD
2024-03-21 18:15:41 hpcnode82 mlptrain.log[129049] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:41 hpcnode82 mlptrain.log[129049] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:43 hpcnode82 mlptrain.log[129053] INFO Running MLP MD
2024-03-21 18:15:43 hpcnode82 mlptrain.log[129053] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:43 hpcnode82 mlptrain.log[129053] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:44 hpcnode82 mlptrain.log[129055] INFO Running MLP MD
2024-03-21 18:15:44 hpcnode82 mlptrain.log[129055] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:44 hpcnode82 mlptrain.log[129055] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:44 hpcnode82 mlptrain.log[129054] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 18:15:45 hpcnode82 mlptrain.log[129054] INFO Running MLP MD
2024-03-21 18:15:45 hpcnode82 mlptrain.log[129054] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:45 hpcnode82 mlptrain.log[129054] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:45 hpcnode82 mlptrain.log[129049] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 18:15:46 hpcnode82 mlptrain.log[129051] INFO Running MLP MD
2024-03-21 18:15:46 hpcnode82 mlptrain.log[129048] INFO Running MLP MD
2024-03-21 18:15:46 hpcnode82 mlptrain.log[129051] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:46 hpcnode82 mlptrain.log[129051] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:46 hpcnode82 mlptrain.log[129048] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:46 hpcnode82 mlptrain.log[129048] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:46 hpcnode82 mlptrain.log[129049] INFO Running MLP MD
2024-03-21 18:15:46 hpcnode82 mlptrain.log[129049] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:46 hpcnode82 mlptrain.log[129049] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:47 hpcnode82 mlptrain.log[129055] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 18:15:47 hpcnode82 mlptrain.log[129053] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 18:15:47 hpcnode82 mlptrain.log[129055] INFO Running MLP MD
2024-03-21 18:15:47 hpcnode82 mlptrain.log[129055] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:47 hpcnode82 mlptrain.log[129055] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:47 hpcnode82 mlptrain.log[129052] INFO Running MLP MD
2024-03-21 18:15:47 hpcnode82 mlptrain.log[129052] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:47 hpcnode82 mlptrain.log[129052] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:47 hpcnode82 mlptrain.log[129053] INFO Running MLP MD
2024-03-21 18:15:47 hpcnode82 mlptrain.log[129053] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:47 hpcnode82 mlptrain.log[129053] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:47 hpcnode82 mlptrain.log[129054] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 18:15:48 hpcnode82 mlptrain.log[129045] INFO Running MLP MD
2024-03-21 18:15:48 hpcnode82 mlptrain.log[129045] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:48 hpcnode82 mlptrain.log[129045] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:49 hpcnode82 mlptrain.log[129051] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 18:15:49 hpcnode82 mlptrain.log[129048] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 18:15:49 hpcnode82 mlptrain.log[129051] INFO Running MLP MD
2024-03-21 18:15:49 hpcnode82 mlptrain.log[129051] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:49 hpcnode82 mlptrain.log[129051] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:49 hpcnode82 mlptrain.log[129049] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 18:15:49 hpcnode82 mlptrain.log[129050] INFO Running MLP MD
2024-03-21 18:15:49 hpcnode82 mlptrain.log[129050] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:49 hpcnode82 mlptrain.log[129050] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:49 hpcnode82 mlptrain.log[129054] INFO Running MLP MD
2024-03-21 18:15:50 hpcnode82 mlptrain.log[129054] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:50 hpcnode82 mlptrain.log[129054] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:50 hpcnode82 mlptrain.log[129048] INFO Running MLP MD
2024-03-21 18:15:50 hpcnode82 mlptrain.log[129048] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:50 hpcnode82 mlptrain.log[129048] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:50 hpcnode82 mlptrain.log[129055] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 18:15:50 hpcnode82 mlptrain.log[129053] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 18:15:50 hpcnode82 mlptrain.log[129047] INFO Running MLP MD
2024-03-21 18:15:50 hpcnode82 mlptrain.log[129047] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:50 hpcnode82 mlptrain.log[129047] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:51 hpcnode82 mlptrain.log[129052] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 18:15:51 hpcnode82 mlptrain.log[129045] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129052] INFO Running MLP MD
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129052] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129052] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129049] INFO Running MLP MD
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129049] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129049] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129045] INFO Running MLP MD
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129045] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129045] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129055] INFO Running MLP MD
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129055] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129055] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129051] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129053] INFO Running MLP MD
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129053] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:52 hpcnode82 mlptrain.log[129053] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:53 hpcnode82 mlptrain.log[129050] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 18:15:53 hpcnode82 mlptrain.log[129048] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 18:15:53 hpcnode82 mlptrain.log[129054] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 18:15:53 hpcnode82 mlptrain.log[129050] INFO Running MLP MD
2024-03-21 18:15:53 hpcnode82 mlptrain.log[129050] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:53 hpcnode82 mlptrain.log[129050] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:54 hpcnode82 mlptrain.log[129047] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 18:15:54 hpcnode82 mlptrain.log[129051] INFO Running MLP MD
2024-03-21 18:15:54 hpcnode82 mlptrain.log[129051] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:54 hpcnode82 mlptrain.log[129051] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:54 hpcnode82 mlptrain.log[129047] INFO Running MLP MD
2024-03-21 18:15:54 hpcnode82 mlptrain.log[129047] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:54 hpcnode82 mlptrain.log[129047] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:55 hpcnode82 mlptrain.log[129045] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 18:15:55 hpcnode82 mlptrain.log[129052] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 18:15:55 hpcnode82 mlptrain.log[129048] INFO Running MLP MD
2024-03-21 18:15:55 hpcnode82 mlptrain.log[129048] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:55 hpcnode82 mlptrain.log[129048] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:55 hpcnode82 mlptrain.log[129055] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 18:15:56 hpcnode82 mlptrain.log[129049] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 18:15:56 hpcnode82 mlptrain.log[129053] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 18:15:56 hpcnode82 mlptrain.log[129050] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 18:15:57 hpcnode82 mlptrain.log[129045] INFO Running MLP MD
2024-03-21 18:15:57 hpcnode82 mlptrain.log[129045] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:57 hpcnode82 mlptrain.log[129045] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:57 hpcnode82 mlptrain.log[129052] INFO Running MLP MD
2024-03-21 18:15:57 hpcnode82 mlptrain.log[129052] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:57 hpcnode82 mlptrain.log[129052] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:57 hpcnode82 mlptrain.log[129051] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 18:15:57 hpcnode82 mlptrain.log[129047] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 18:15:58 hpcnode82 mlptrain.log[129048] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 18:15:58 hpcnode82 mlptrain.log[129050] INFO Running MLP MD
2024-03-21 18:15:58 hpcnode82 mlptrain.log[129050] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:58 hpcnode82 mlptrain.log[129050] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:15:59 hpcnode82 mlptrain.log[129054] INFO Running MLP MD
2024-03-21 18:15:59 hpcnode82 mlptrain.log[129054] INFO Using 1 core(s) for MLP MD
2024-03-21 18:15:59 hpcnode82 mlptrain.log[129054] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:00 hpcnode82 mlptrain.log[129047] INFO Running MLP MD
2024-03-21 18:16:00 hpcnode82 mlptrain.log[129047] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:00 hpcnode82 mlptrain.log[129047] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:01 hpcnode82 mlptrain.log[129052] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 18:16:01 hpcnode82 mlptrain.log[129045] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 18:16:01 hpcnode82 mlptrain.log[129055] INFO Running MLP MD
2024-03-21 18:16:01 hpcnode82 mlptrain.log[129055] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:01 hpcnode82 mlptrain.log[129055] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:01 hpcnode82 mlptrain.log[129053] INFO Running MLP MD
2024-03-21 18:16:01 hpcnode82 mlptrain.log[129053] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:01 hpcnode82 mlptrain.log[129053] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:02 hpcnode82 mlptrain.log[129049] INFO Running MLP MD
2024-03-21 18:16:02 hpcnode82 mlptrain.log[129049] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:02 hpcnode82 mlptrain.log[129049] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:02 hpcnode82 mlptrain.log[129054] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 18:16:02 hpcnode82 mlptrain.log[129050] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 18:16:03 hpcnode82 mlptrain.log[129051] INFO Running MLP MD
2024-03-21 18:16:03 hpcnode82 mlptrain.log[129051] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:03 hpcnode82 mlptrain.log[129051] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:03 hpcnode82 mlptrain.log[129047] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 18:16:03 hpcnode82 mlptrain.log[129055] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 18:16:04 hpcnode82 mlptrain.log[129053] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 18:16:04 hpcnode82 mlptrain.log[129048] INFO Running MLP MD
2024-03-21 18:16:04 hpcnode82 mlptrain.log[129048] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:04 hpcnode82 mlptrain.log[129048] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:05 hpcnode82 mlptrain.log[129049] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 18:16:06 hpcnode82 mlptrain.log[129051] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 18:16:06 hpcnode82 mlptrain.log[129052] INFO Running MLP MD
2024-03-21 18:16:06 hpcnode82 mlptrain.log[129052] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:06 hpcnode82 mlptrain.log[129052] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:06 hpcnode82 mlptrain.log[129045] INFO Running MLP MD
2024-03-21 18:16:06 hpcnode82 mlptrain.log[129045] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:06 hpcnode82 mlptrain.log[129045] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:07 hpcnode82 mlptrain.log[129048] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 18:16:07 hpcnode82 mlptrain.log[129050] INFO Running MLP MD
2024-03-21 18:16:07 hpcnode82 mlptrain.log[129050] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:07 hpcnode82 mlptrain.log[129050] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:09 hpcnode82 mlptrain.log[129047] INFO Running MLP MD
2024-03-21 18:16:09 hpcnode82 mlptrain.log[129047] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:09 hpcnode82 mlptrain.log[129047] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:10 hpcnode82 mlptrain.log[129052] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 18:16:10 hpcnode82 mlptrain.log[129045] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 18:16:10 hpcnode82 mlptrain.log[129050] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 18:16:12 hpcnode82 mlptrain.log[129047] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 18:16:14 hpcnode82 mlptrain.log[129054] INFO Running MLP MD
2024-03-21 18:16:14 hpcnode82 mlptrain.log[129054] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:14 hpcnode82 mlptrain.log[129054] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:16 hpcnode82 mlptrain.log[129055] INFO Running MLP MD
2024-03-21 18:16:16 hpcnode82 mlptrain.log[129055] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:16 hpcnode82 mlptrain.log[129055] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:16 hpcnode82 mlptrain.log[129053] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 18:16:17 hpcnode82 mlptrain.log[129054] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 18:16:17 hpcnode82 mlptrain.log[129053] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 18:16:17 hpcnode82 autode.log.log[129053] INFO Calculation is in the gas phase
2024-03-21 18:16:17 hpcnode82 autode.log.log[129053] INFO Running calculation tmp_orca
2024-03-21 18:16:17 hpcnode82 autode.log.log[129053] INFO Generating input file(s) for tmp_orca
2024-03-21 18:16:17 hpcnode82 autode.log.log[129053] INFO No calculations have been performed here yet
2024-03-21 18:16:17 hpcnode82 autode.log.log[129053] INFO Running tmp_orca.inp using orca
2024-03-21 18:16:17 hpcnode82 autode.log.log[129053] INFO Setting the availability of ORCA
2024-03-21 18:16:17 hpcnode82 autode.log.log[129053] INFO ORCA is available
2024-03-21 18:16:17 hpcnode82 autode.log.log[129053] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp7nrbpdhq
2024-03-21 18:16:17 hpcnode82 autode.log.log[129053] INFO Copying ['tmp_orca.inp']
2024-03-21 18:16:17 hpcnode82 autode.log.log[129053] INFO Function   ...running
2024-03-21 18:16:18 hpcnode82 mlptrain.log[129049] INFO Running MLP MD
2024-03-21 18:16:18 hpcnode82 mlptrain.log[129049] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:18 hpcnode82 mlptrain.log[129049] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:18 hpcnode82 mlptrain.log[129051] INFO Running MLP MD
2024-03-21 18:16:18 hpcnode82 mlptrain.log[129051] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:18 hpcnode82 mlptrain.log[129051] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:19 hpcnode82 mlptrain.log[129055] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 18:16:20 hpcnode82 mlptrain.log[129048] INFO Running MLP MD
2024-03-21 18:16:20 hpcnode82 mlptrain.log[129048] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:20 hpcnode82 mlptrain.log[129048] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:21 hpcnode82 mlptrain.log[129051] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 18:16:22 hpcnode82 mlptrain.log[129052] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 18:16:22 hpcnode82 autode.log.log[129052] INFO Calculation is in the gas phase
2024-03-21 18:16:22 hpcnode82 autode.log.log[129052] INFO Running calculation tmp_orca
2024-03-21 18:16:22 hpcnode82 autode.log.log[129052] INFO Generating input file(s) for tmp_orca
2024-03-21 18:16:22 hpcnode82 autode.log.log[129052] INFO No calculations have been performed here yet
2024-03-21 18:16:22 hpcnode82 autode.log.log[129052] INFO Running tmp_orca.inp using orca
2024-03-21 18:16:22 hpcnode82 autode.log.log[129052] INFO Setting the availability of ORCA
2024-03-21 18:16:22 hpcnode82 autode.log.log[129052] INFO ORCA is available
2024-03-21 18:16:22 hpcnode82 autode.log.log[129052] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmph7wg8xpk
2024-03-21 18:16:22 hpcnode82 autode.log.log[129052] INFO Copying ['tmp_orca.inp']
2024-03-21 18:16:22 hpcnode82 autode.log.log[129052] INFO Function   ...running
2024-03-21 18:16:22 hpcnode82 mlptrain.log[129049] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 18:16:22 hpcnode82 mlptrain.log[129045] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 18:16:22 hpcnode82 autode.log.log[129045] INFO Calculation is in the gas phase
2024-03-21 18:16:22 hpcnode82 autode.log.log[129045] INFO Running calculation tmp_orca
2024-03-21 18:16:22 hpcnode82 autode.log.log[129045] INFO Generating input file(s) for tmp_orca
2024-03-21 18:16:22 hpcnode82 autode.log.log[129045] INFO No calculations have been performed here yet
2024-03-21 18:16:22 hpcnode82 autode.log.log[129045] INFO Running tmp_orca.inp using orca
2024-03-21 18:16:22 hpcnode82 autode.log.log[129045] INFO Setting the availability of ORCA
2024-03-21 18:16:22 hpcnode82 autode.log.log[129045] INFO ORCA is available
2024-03-21 18:16:22 hpcnode82 autode.log.log[129045] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpjhfgqcwa
2024-03-21 18:16:22 hpcnode82 autode.log.log[129045] INFO Copying ['tmp_orca.inp']
2024-03-21 18:16:22 hpcnode82 autode.log.log[129045] INFO Function   ...running
2024-03-21 18:16:23 hpcnode82 mlptrain.log[129050] INFO Running MLP MD
2024-03-21 18:16:23 hpcnode82 mlptrain.log[129050] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:23 hpcnode82 mlptrain.log[129050] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:23 hpcnode82 mlptrain.log[129048] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 18:16:24 hpcnode82 mlptrain.log[129047] INFO Running MLP MD
2024-03-21 18:16:24 hpcnode82 mlptrain.log[129047] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:24 hpcnode82 mlptrain.log[129047] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:26 hpcnode82 mlptrain.log[129050] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 18:16:28 hpcnode82 mlptrain.log[129047] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 18:16:33 hpcnode82 mlptrain.log[129054] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 18:16:34 hpcnode82 mlptrain.log[129055] INFO Running MLP MD
2024-03-21 18:16:34 hpcnode82 mlptrain.log[129055] INFO Using 1 core(s) for MLP MD
2024-03-21 18:16:34 hpcnode82 mlptrain.log[129055] INFO Initialising initial velocities for 300.0 K
2024-03-21 18:16:35 hpcnode82 mlptrain.log[129054] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 18:16:35 hpcnode82 autode.log.log[129054] INFO Calculation is in the gas phase
2024-03-21 18:16:35 hpcnode82 autode.log.log[129054] INFO Running calculation tmp_orca
2024-03-21 18:16:35 hpcnode82 autode.log.log[129054] INFO Generating input file(s) for tmp_orca
2024-03-21 18:16:35 hpcnode82 autode.log.log[129054] INFO No calculations have been performed here yet
2024-03-21 18:16:35 hpcnode82 autode.log.log[129054] INFO Running tmp_orca.inp using orca
2024-03-21 18:16:35 hpcnode82 autode.log.log[129054] INFO Setting the availability of ORCA
2024-03-21 18:16:35 hpcnode82 autode.log.log[129054] INFO ORCA is available
2024-03-21 18:16:35 hpcnode82 autode.log.log[129054] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpkdc29pjk
2024-03-21 18:16:35 hpcnode82 autode.log.log[129054] INFO Copying ['tmp_orca.inp']
2024-03-21 18:16:35 hpcnode82 autode.log.log[129054] INFO Function   ...running
2024-03-21 18:16:37 hpcnode82 mlptrain.log[129051] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 18:16:37 hpcnode82 mlptrain.log[129055] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 18:16:38 hpcnode82 mlptrain.log[129049] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 18:16:38 hpcnode82 mlptrain.log[129051] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 18:16:38 hpcnode82 autode.log.log[129051] INFO Calculation is in the gas phase
2024-03-21 18:16:38 hpcnode82 autode.log.log[129051] INFO Running calculation tmp_orca
2024-03-21 18:16:38 hpcnode82 autode.log.log[129051] INFO Generating input file(s) for tmp_orca
2024-03-21 18:16:38 hpcnode82 autode.log.log[129051] INFO No calculations have been performed here yet
2024-03-21 18:16:38 hpcnode82 autode.log.log[129051] INFO Running tmp_orca.inp using orca
2024-03-21 18:16:38 hpcnode82 autode.log.log[129051] INFO Setting the availability of ORCA
2024-03-21 18:16:38 hpcnode82 autode.log.log[129051] INFO ORCA is available
2024-03-21 18:16:38 hpcnode82 autode.log.log[129051] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpxc86_nlr
2024-03-21 18:16:38 hpcnode82 autode.log.log[129051] INFO Copying ['tmp_orca.inp']
2024-03-21 18:16:38 hpcnode82 autode.log.log[129051] INFO Function   ...running
2024-03-21 18:16:38 hpcnode82 mlptrain.log[129049] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 18:16:38 hpcnode82 autode.log.log[129049] INFO Calculation is in the gas phase
2024-03-21 18:16:38 hpcnode82 autode.log.log[129049] INFO Running calculation tmp_orca
2024-03-21 18:16:38 hpcnode82 autode.log.log[129049] INFO Generating input file(s) for tmp_orca
2024-03-21 18:16:38 hpcnode82 autode.log.log[129049] INFO No calculations have been performed here yet
2024-03-21 18:16:38 hpcnode82 autode.log.log[129049] INFO Running tmp_orca.inp using orca
2024-03-21 18:16:38 hpcnode82 autode.log.log[129049] INFO Setting the availability of ORCA
2024-03-21 18:16:38 hpcnode82 autode.log.log[129049] INFO ORCA is available
2024-03-21 18:16:38 hpcnode82 autode.log.log[129049] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp9fistgz6
2024-03-21 18:16:38 hpcnode82 autode.log.log[129049] INFO Copying ['tmp_orca.inp']
2024-03-21 18:16:38 hpcnode82 autode.log.log[129049] INFO Function   ...running
2024-03-21 18:16:40 hpcnode82 mlptrain.log[129048] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 18:16:41 hpcnode82 mlptrain.log[129050] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 18:16:43 hpcnode82 mlptrain.log[129047] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 18:16:46 hpcnode82 mlptrain.log[129047] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 18:16:46 hpcnode82 autode.log.log[129047] INFO Calculation is in the gas phase
2024-03-21 18:16:46 hpcnode82 autode.log.log[129047] INFO Running calculation tmp_orca
2024-03-21 18:16:46 hpcnode82 autode.log.log[129047] INFO Generating input file(s) for tmp_orca
2024-03-21 18:16:46 hpcnode82 autode.log.log[129047] INFO No calculations have been performed here yet
2024-03-21 18:16:46 hpcnode82 autode.log.log[129047] INFO Running tmp_orca.inp using orca
2024-03-21 18:16:46 hpcnode82 autode.log.log[129047] INFO Setting the availability of ORCA
2024-03-21 18:16:46 hpcnode82 autode.log.log[129047] INFO ORCA is available
2024-03-21 18:16:46 hpcnode82 autode.log.log[129047] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpufqqx5r_
2024-03-21 18:16:46 hpcnode82 autode.log.log[129047] INFO Copying ['tmp_orca.inp']
2024-03-21 18:16:46 hpcnode82 autode.log.log[129047] INFO Function   ...running
2024-03-21 18:16:46 hpcnode82 mlptrain.log[129048] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 18:16:46 hpcnode82 autode.log.log[129048] INFO Calculation is in the gas phase
2024-03-21 18:16:46 hpcnode82 autode.log.log[129048] INFO Running calculation tmp_orca
2024-03-21 18:16:46 hpcnode82 autode.log.log[129048] INFO Generating input file(s) for tmp_orca
2024-03-21 18:16:46 hpcnode82 autode.log.log[129048] INFO No calculations have been performed here yet
2024-03-21 18:16:46 hpcnode82 autode.log.log[129048] INFO Running tmp_orca.inp using orca
2024-03-21 18:16:46 hpcnode82 autode.log.log[129048] INFO Setting the availability of ORCA
2024-03-21 18:16:46 hpcnode82 autode.log.log[129048] INFO ORCA is available
2024-03-21 18:16:46 hpcnode82 autode.log.log[129048] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp1os8srkj
2024-03-21 18:16:46 hpcnode82 autode.log.log[129048] INFO Copying ['tmp_orca.inp']
2024-03-21 18:16:46 hpcnode82 autode.log.log[129048] INFO Function   ...running
2024-03-21 18:16:49 hpcnode82 mlptrain.log[129050] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 18:16:49 hpcnode82 autode.log.log[129050] INFO Calculation is in the gas phase
2024-03-21 18:16:49 hpcnode82 autode.log.log[129050] INFO Running calculation tmp_orca
2024-03-21 18:16:49 hpcnode82 autode.log.log[129050] INFO Generating input file(s) for tmp_orca
2024-03-21 18:16:49 hpcnode82 autode.log.log[129050] INFO No calculations have been performed here yet
2024-03-21 18:16:49 hpcnode82 autode.log.log[129050] INFO Running tmp_orca.inp using orca
2024-03-21 18:16:49 hpcnode82 autode.log.log[129050] INFO Setting the availability of ORCA
2024-03-21 18:16:49 hpcnode82 autode.log.log[129050] INFO ORCA is available
2024-03-21 18:16:49 hpcnode82 autode.log.log[129050] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp8qh5tg07
2024-03-21 18:16:49 hpcnode82 autode.log.log[129050] INFO Copying ['tmp_orca.inp']
2024-03-21 18:16:49 hpcnode82 autode.log.log[129050] INFO Function   ...running
2024-03-21 18:16:58 hpcnode82 mlptrain.log[129055] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 18:17:10 hpcnode82 mlptrain.log[129055] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 18:17:10 hpcnode82 autode.log.log[129055] INFO Calculation is in the gas phase
2024-03-21 18:17:10 hpcnode82 autode.log.log[129055] INFO Running calculation tmp_orca
2024-03-21 18:17:10 hpcnode82 autode.log.log[129055] INFO Generating input file(s) for tmp_orca
2024-03-21 18:17:10 hpcnode82 autode.log.log[129055] INFO No calculations have been performed here yet
2024-03-21 18:17:10 hpcnode82 autode.log.log[129055] INFO Running tmp_orca.inp using orca
2024-03-21 18:17:10 hpcnode82 autode.log.log[129055] INFO Setting the availability of ORCA
2024-03-21 18:17:10 hpcnode82 autode.log.log[129055] INFO ORCA is available
2024-03-21 18:17:10 hpcnode82 autode.log.log[129055] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmphpr_vw3x
2024-03-21 18:17:10 hpcnode82 autode.log.log[129055] INFO Copying ['tmp_orca.inp']
2024-03-21 18:17:10 hpcnode82 autode.log.log[129055] INFO Function   ...running
2024-03-21 19:11:14 hpcnode82 autode.log.log[129051] INFO            ...done
2024-03-21 19:11:14 hpcnode82 autode.log.log[129051] INFO Copying back tmp_orca.inp
2024-03-21 19:11:14 hpcnode82 autode.log.log[129051] INFO Copying back tmp_orca.out
2024-03-21 19:11:14 hpcnode82 autode.log.log[129051] INFO Copying back tmp_orca.xyz
2024-03-21 19:11:14 hpcnode82 autode.log.log[129051] INFO Removing temporary directory
2024-03-21 19:11:14 hpcnode82 autode.log.log[129051] INFO Keeping input files
2024-03-21 19:11:14 hpcnode82 autode.log.log[129051] INFO Setting output file lines
2024-03-21 19:11:14 hpcnode82 autode.log.log[129051] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 19:11:14 hpcnode82 autode.log.log[129051] INFO Getting gradients from tmp_orca.out
2024-03-21 19:11:14 hpcnode82 autode.log.log[129051] INFO Getting energy from tmp_orca.out
2024-03-21 19:11:14 hpcnode82 autode.log.log[129051] INFO Checking for tmp_orca.out normal termination
2024-03-21 19:11:14 hpcnode82 autode.log.log[129051] INFO orca terminated normally
2024-03-21 19:11:14 hpcnode82 autode.log.log[129051] INFO Getting atomic charges from tmp_orca.out
2024-03-21 19:12:26 hpcnode82 autode.log.log[129054] INFO            ...done
2024-03-21 19:12:26 hpcnode82 autode.log.log[129054] INFO Copying back tmp_orca.inp
2024-03-21 19:12:26 hpcnode82 autode.log.log[129054] INFO Copying back tmp_orca.out
2024-03-21 19:12:26 hpcnode82 autode.log.log[129054] INFO Copying back tmp_orca.xyz
2024-03-21 19:12:26 hpcnode82 autode.log.log[129054] INFO Removing temporary directory
2024-03-21 19:12:26 hpcnode82 autode.log.log[129054] INFO Keeping input files
2024-03-21 19:12:26 hpcnode82 autode.log.log[129054] INFO Setting output file lines
2024-03-21 19:12:26 hpcnode82 autode.log.log[129054] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 19:12:26 hpcnode82 autode.log.log[129054] INFO Getting gradients from tmp_orca.out
2024-03-21 19:12:26 hpcnode82 autode.log.log[129054] INFO Getting energy from tmp_orca.out
2024-03-21 19:12:26 hpcnode82 autode.log.log[129054] INFO Checking for tmp_orca.out normal termination
2024-03-21 19:12:26 hpcnode82 autode.log.log[129054] INFO orca terminated normally
2024-03-21 19:12:26 hpcnode82 autode.log.log[129054] INFO Getting atomic charges from tmp_orca.out
2024-03-21 19:12:40 hpcnode82 autode.log.log[129047] INFO            ...done
2024-03-21 19:12:40 hpcnode82 autode.log.log[129047] INFO Copying back tmp_orca.inp
2024-03-21 19:12:40 hpcnode82 autode.log.log[129047] INFO Copying back tmp_orca.out
2024-03-21 19:12:40 hpcnode82 autode.log.log[129047] INFO Copying back tmp_orca.xyz
2024-03-21 19:12:40 hpcnode82 autode.log.log[129047] INFO Removing temporary directory
2024-03-21 19:12:40 hpcnode82 autode.log.log[129047] INFO Keeping input files
2024-03-21 19:12:40 hpcnode82 autode.log.log[129047] INFO Setting output file lines
2024-03-21 19:12:40 hpcnode82 autode.log.log[129047] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 19:12:40 hpcnode82 autode.log.log[129047] INFO Getting gradients from tmp_orca.out
2024-03-21 19:12:40 hpcnode82 autode.log.log[129047] INFO Getting energy from tmp_orca.out
2024-03-21 19:12:40 hpcnode82 autode.log.log[129047] INFO Checking for tmp_orca.out normal termination
2024-03-21 19:12:40 hpcnode82 autode.log.log[129047] INFO orca terminated normally
2024-03-21 19:12:40 hpcnode82 autode.log.log[129047] INFO Getting atomic charges from tmp_orca.out
2024-03-21 19:14:11 hpcnode82 autode.log.log[129049] INFO            ...done
2024-03-21 19:14:11 hpcnode82 autode.log.log[129049] INFO Copying back tmp_orca.inp
2024-03-21 19:14:11 hpcnode82 autode.log.log[129049] INFO Copying back tmp_orca.out
2024-03-21 19:14:11 hpcnode82 autode.log.log[129049] INFO Copying back tmp_orca.xyz
2024-03-21 19:14:11 hpcnode82 autode.log.log[129049] INFO Removing temporary directory
2024-03-21 19:14:11 hpcnode82 autode.log.log[129049] INFO Keeping input files
2024-03-21 19:14:11 hpcnode82 autode.log.log[129049] INFO Setting output file lines
2024-03-21 19:14:11 hpcnode82 autode.log.log[129049] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 19:14:11 hpcnode82 autode.log.log[129049] INFO Getting gradients from tmp_orca.out
2024-03-21 19:14:11 hpcnode82 autode.log.log[129049] INFO Getting energy from tmp_orca.out
2024-03-21 19:14:11 hpcnode82 autode.log.log[129049] INFO Checking for tmp_orca.out normal termination
2024-03-21 19:14:11 hpcnode82 autode.log.log[129049] INFO orca terminated normally
2024-03-21 19:14:11 hpcnode82 autode.log.log[129049] INFO Getting atomic charges from tmp_orca.out
2024-03-21 19:14:18 hpcnode82 autode.log.log[129048] INFO            ...done
2024-03-21 19:14:18 hpcnode82 autode.log.log[129048] INFO Copying back tmp_orca.inp
2024-03-21 19:14:18 hpcnode82 autode.log.log[129048] INFO Copying back tmp_orca.out
2024-03-21 19:14:18 hpcnode82 autode.log.log[129048] INFO Copying back tmp_orca.xyz
2024-03-21 19:14:18 hpcnode82 autode.log.log[129048] INFO Removing temporary directory
2024-03-21 19:14:18 hpcnode82 autode.log.log[129048] INFO Keeping input files
2024-03-21 19:14:18 hpcnode82 autode.log.log[129048] INFO Setting output file lines
2024-03-21 19:14:18 hpcnode82 autode.log.log[129048] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 19:14:18 hpcnode82 autode.log.log[129048] INFO Getting gradients from tmp_orca.out
2024-03-21 19:14:18 hpcnode82 autode.log.log[129048] INFO Getting energy from tmp_orca.out
2024-03-21 19:14:18 hpcnode82 autode.log.log[129048] INFO Checking for tmp_orca.out normal termination
2024-03-21 19:14:18 hpcnode82 autode.log.log[129048] INFO orca terminated normally
2024-03-21 19:14:18 hpcnode82 autode.log.log[129048] INFO Getting atomic charges from tmp_orca.out
2024-03-21 19:14:23 hpcnode82 autode.log.log[129050] INFO            ...done
2024-03-21 19:14:23 hpcnode82 autode.log.log[129050] INFO Copying back tmp_orca.inp
2024-03-21 19:14:23 hpcnode82 autode.log.log[129050] INFO Copying back tmp_orca.out
2024-03-21 19:14:23 hpcnode82 autode.log.log[129050] INFO Copying back tmp_orca.xyz
2024-03-21 19:14:23 hpcnode82 autode.log.log[129050] INFO Removing temporary directory
2024-03-21 19:14:23 hpcnode82 autode.log.log[129050] INFO Keeping input files
2024-03-21 19:14:23 hpcnode82 autode.log.log[129050] INFO Setting output file lines
2024-03-21 19:14:23 hpcnode82 autode.log.log[129050] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 19:14:23 hpcnode82 autode.log.log[129050] INFO Getting gradients from tmp_orca.out
2024-03-21 19:14:23 hpcnode82 autode.log.log[129050] INFO Getting energy from tmp_orca.out
2024-03-21 19:14:23 hpcnode82 autode.log.log[129050] INFO Checking for tmp_orca.out normal termination
2024-03-21 19:14:23 hpcnode82 autode.log.log[129050] INFO orca terminated normally
2024-03-21 19:14:23 hpcnode82 autode.log.log[129050] INFO Getting atomic charges from tmp_orca.out
2024-03-21 19:15:45 hpcnode82 autode.log.log[129055] INFO            ...done
2024-03-21 19:15:45 hpcnode82 autode.log.log[129055] INFO Copying back tmp_orca.inp
2024-03-21 19:15:45 hpcnode82 autode.log.log[129055] INFO Copying back tmp_orca.out
2024-03-21 19:15:45 hpcnode82 autode.log.log[129055] INFO Copying back tmp_orca.xyz
2024-03-21 19:15:45 hpcnode82 autode.log.log[129055] INFO Removing temporary directory
2024-03-21 19:15:45 hpcnode82 autode.log.log[129055] INFO Keeping input files
2024-03-21 19:15:45 hpcnode82 autode.log.log[129055] INFO Setting output file lines
2024-03-21 19:15:45 hpcnode82 autode.log.log[129055] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 19:15:45 hpcnode82 autode.log.log[129055] INFO Getting gradients from tmp_orca.out
2024-03-21 19:15:45 hpcnode82 autode.log.log[129055] INFO Getting energy from tmp_orca.out
2024-03-21 19:15:45 hpcnode82 autode.log.log[129055] INFO Checking for tmp_orca.out normal termination
2024-03-21 19:15:45 hpcnode82 autode.log.log[129055] INFO orca terminated normally
2024-03-21 19:15:45 hpcnode82 autode.log.log[129055] INFO Getting atomic charges from tmp_orca.out
2024-03-21 19:15:48 hpcnode82 autode.log.log[129053] INFO            ...done
2024-03-21 19:15:48 hpcnode82 autode.log.log[129053] INFO Copying back tmp_orca.inp
2024-03-21 19:15:48 hpcnode82 autode.log.log[129053] INFO Copying back tmp_orca.out
2024-03-21 19:15:48 hpcnode82 autode.log.log[129053] INFO Copying back tmp_orca.xyz
2024-03-21 19:15:48 hpcnode82 autode.log.log[129053] INFO Removing temporary directory
2024-03-21 19:15:48 hpcnode82 autode.log.log[129053] INFO Keeping input files
2024-03-21 19:15:48 hpcnode82 autode.log.log[129053] INFO Setting output file lines
2024-03-21 19:15:48 hpcnode82 autode.log.log[129053] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 19:15:48 hpcnode82 autode.log.log[129053] INFO Getting gradients from tmp_orca.out
2024-03-21 19:15:48 hpcnode82 autode.log.log[129053] INFO Getting energy from tmp_orca.out
2024-03-21 19:15:48 hpcnode82 autode.log.log[129053] INFO Checking for tmp_orca.out normal termination
2024-03-21 19:15:48 hpcnode82 autode.log.log[129053] INFO orca terminated normally
2024-03-21 19:15:48 hpcnode82 autode.log.log[129053] INFO Getting atomic charges from tmp_orca.out
2024-03-21 19:16:26 hpcnode82 autode.log.log[129052] INFO            ...done
2024-03-21 19:16:26 hpcnode82 autode.log.log[129052] INFO Copying back tmp_orca.inp
2024-03-21 19:16:26 hpcnode82 autode.log.log[129052] INFO Copying back tmp_orca.out
2024-03-21 19:16:26 hpcnode82 autode.log.log[129052] INFO Copying back tmp_orca.xyz
2024-03-21 19:16:26 hpcnode82 autode.log.log[129052] INFO Removing temporary directory
2024-03-21 19:16:26 hpcnode82 autode.log.log[129052] INFO Keeping input files
2024-03-21 19:16:26 hpcnode82 autode.log.log[129052] INFO Setting output file lines
2024-03-21 19:16:26 hpcnode82 autode.log.log[129052] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 19:16:26 hpcnode82 autode.log.log[129052] INFO Getting gradients from tmp_orca.out
2024-03-21 19:16:26 hpcnode82 autode.log.log[129052] INFO Getting energy from tmp_orca.out
2024-03-21 19:16:26 hpcnode82 autode.log.log[129052] INFO Checking for tmp_orca.out normal termination
2024-03-21 19:16:26 hpcnode82 autode.log.log[129052] INFO orca terminated normally
2024-03-21 19:16:26 hpcnode82 autode.log.log[129052] INFO Getting atomic charges from tmp_orca.out
2024-03-21 19:16:40 hpcnode82 autode.log.log[129045] INFO            ...done
2024-03-21 19:16:40 hpcnode82 autode.log.log[129045] INFO Copying back tmp_orca.inp
2024-03-21 19:16:40 hpcnode82 autode.log.log[129045] INFO Copying back tmp_orca.out
2024-03-21 19:16:40 hpcnode82 autode.log.log[129045] INFO Copying back tmp_orca.xyz
2024-03-21 19:16:40 hpcnode82 autode.log.log[129045] INFO Removing temporary directory
2024-03-21 19:16:40 hpcnode82 autode.log.log[129045] INFO Keeping input files
2024-03-21 19:16:40 hpcnode82 autode.log.log[129045] INFO Setting output file lines
2024-03-21 19:16:40 hpcnode82 autode.log.log[129045] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 19:16:40 hpcnode82 autode.log.log[129045] INFO Getting gradients from tmp_orca.out
2024-03-21 19:16:40 hpcnode82 autode.log.log[129045] INFO Getting energy from tmp_orca.out
2024-03-21 19:16:40 hpcnode82 autode.log.log[129045] INFO Checking for tmp_orca.out normal termination
2024-03-21 19:16:40 hpcnode82 autode.log.log[129045] INFO orca terminated normally
2024-03-21 19:16:40 hpcnode82 autode.log.log[129045] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-21 19:16:41 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-21 19:16:41 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-21 19:16:41 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-21 19:16:41 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-21 19:16:41 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *40* training data
2024-03-21 19:19:39 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 3.0 m
2024-03-21 19:19:39 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134923] INFO Running an extra 145.0 fs of MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134923] INFO Running MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134923] INFO Using 1 core(s) for MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134923] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134925] INFO Running an extra 145.0 fs of MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134925] INFO Running MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134925] INFO Using 1 core(s) for MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134925] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134921] INFO Running an extra 145.0 fs of MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134921] INFO Running MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134921] INFO Using 1 core(s) for MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134921] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134927] INFO Running an extra 145.0 fs of MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134927] INFO Running MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134927] INFO Using 1 core(s) for MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134927] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134928] INFO Running an extra 145.0 fs of MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134928] INFO Running MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134928] INFO Using 1 core(s) for MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134928] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134926] INFO Running an extra 145.0 fs of MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134926] INFO Running MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134926] INFO Using 1 core(s) for MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134926] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134920] INFO Running an extra 145.0 fs of MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134920] INFO Running MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134929] INFO Running an extra 145.0 fs of MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134929] INFO Running MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134920] INFO Using 1 core(s) for MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134920] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134929] INFO Using 1 core(s) for MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134929] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134924] INFO Running an extra 145.0 fs of MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134924] INFO Running MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134924] INFO Using 1 core(s) for MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134924] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134922] INFO Running an extra 145.0 fs of MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134922] INFO Running MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134922] INFO Using 1 core(s) for MLP MD
2024-03-21 19:19:43 hpcnode82 mlptrain.log[134922] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-21 19:23:34 hpcnode82 mlptrain.log[134922] INFO Running 294 steps with a timestep of 0.5 fs
2024-03-21 19:23:34 hpcnode82 mlptrain.log[134921] INFO Running 294 steps with a timestep of 0.5 fs
2024-03-21 19:23:35 hpcnode82 mlptrain.log[134927] INFO Running 294 steps with a timestep of 0.5 fs
2024-03-21 19:23:35 hpcnode82 mlptrain.log[134929] INFO Running 294 steps with a timestep of 0.5 fs
2024-03-21 19:23:35 hpcnode82 mlptrain.log[134926] INFO Running 294 steps with a timestep of 0.5 fs
2024-03-21 19:23:35 hpcnode82 mlptrain.log[134923] INFO Running 294 steps with a timestep of 0.5 fs
2024-03-21 19:23:35 hpcnode82 mlptrain.log[134920] INFO Running 294 steps with a timestep of 0.5 fs
2024-03-21 19:23:35 hpcnode82 mlptrain.log[134928] INFO Running 294 steps with a timestep of 0.5 fs
2024-03-21 19:23:35 hpcnode82 mlptrain.log[134925] INFO Running 294 steps with a timestep of 0.5 fs
2024-03-21 19:23:35 hpcnode82 mlptrain.log[134924] INFO Running 294 steps with a timestep of 0.5 fs
2024-03-21 19:24:01 hpcnode82 mlptrain.log[134921] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 19:24:02 hpcnode82 mlptrain.log[134923] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 19:24:02 hpcnode82 mlptrain.log[134926] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 19:24:02 hpcnode82 mlptrain.log[134929] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 19:24:02 hpcnode82 autode.log.log[134929] INFO Calculation is in the gas phase
2024-03-21 19:24:02 hpcnode82 autode.log.log[134929] INFO Running calculation tmp_orca
2024-03-21 19:24:02 hpcnode82 autode.log.log[134929] INFO Generating input file(s) for tmp_orca
2024-03-21 19:24:02 hpcnode82 autode.log.log[134929] INFO No calculations have been performed here yet
2024-03-21 19:24:02 hpcnode82 autode.log.log[134929] INFO Running tmp_orca.inp using orca
2024-03-21 19:24:02 hpcnode82 autode.log.log[134929] INFO Setting the availability of ORCA
2024-03-21 19:24:02 hpcnode82 autode.log.log[134929] INFO ORCA is available
2024-03-21 19:24:02 hpcnode82 autode.log.log[134929] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp2h0t8fu3
2024-03-21 19:24:02 hpcnode82 autode.log.log[134929] INFO Copying ['tmp_orca.inp']
2024-03-21 19:24:02 hpcnode82 autode.log.log[134929] INFO Function   ...running
2024-03-21 19:24:02 hpcnode82 mlptrain.log[134922] INFO Running MLP MD
2024-03-21 19:24:02 hpcnode82 mlptrain.log[134922] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:02 hpcnode82 mlptrain.log[134922] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:02 hpcnode82 mlptrain.log[134920] INFO Running MLP MD
2024-03-21 19:24:02 hpcnode82 mlptrain.log[134920] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:02 hpcnode82 mlptrain.log[134920] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:02 hpcnode82 mlptrain.log[134924] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 19:24:02 hpcnode82 mlptrain.log[134928] INFO Running MLP MD
2024-03-21 19:24:02 hpcnode82 mlptrain.log[134928] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:02 hpcnode82 mlptrain.log[134928] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:03 hpcnode82 mlptrain.log[134925] INFO Running MLP MD
2024-03-21 19:24:03 hpcnode82 mlptrain.log[134925] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:03 hpcnode82 mlptrain.log[134925] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:03 hpcnode82 mlptrain.log[134927] INFO Running MLP MD
2024-03-21 19:24:03 hpcnode82 mlptrain.log[134927] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:03 hpcnode82 mlptrain.log[134927] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:04 hpcnode82 mlptrain.log[134926] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 19:24:04 hpcnode82 autode.log.log[134926] INFO Calculation is in the gas phase
2024-03-21 19:24:04 hpcnode82 autode.log.log[134926] INFO Running calculation tmp_orca
2024-03-21 19:24:04 hpcnode82 autode.log.log[134926] INFO Generating input file(s) for tmp_orca
2024-03-21 19:24:04 hpcnode82 autode.log.log[134926] INFO No calculations have been performed here yet
2024-03-21 19:24:04 hpcnode82 autode.log.log[134926] INFO Running tmp_orca.inp using orca
2024-03-21 19:24:04 hpcnode82 autode.log.log[134926] INFO Setting the availability of ORCA
2024-03-21 19:24:04 hpcnode82 autode.log.log[134926] INFO ORCA is available
2024-03-21 19:24:04 hpcnode82 autode.log.log[134926] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpx3l7s23t
2024-03-21 19:24:04 hpcnode82 autode.log.log[134926] INFO Copying ['tmp_orca.inp']
2024-03-21 19:24:04 hpcnode82 autode.log.log[134926] INFO Function   ...running
2024-03-21 19:24:05 hpcnode82 mlptrain.log[134921] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 19:24:05 hpcnode82 autode.log.log[134921] INFO Calculation is in the gas phase
2024-03-21 19:24:05 hpcnode82 autode.log.log[134921] INFO Running calculation tmp_orca
2024-03-21 19:24:05 hpcnode82 autode.log.log[134921] INFO Generating input file(s) for tmp_orca
2024-03-21 19:24:05 hpcnode82 autode.log.log[134921] INFO No calculations have been performed here yet
2024-03-21 19:24:05 hpcnode82 autode.log.log[134921] INFO Running tmp_orca.inp using orca
2024-03-21 19:24:05 hpcnode82 autode.log.log[134921] INFO Setting the availability of ORCA
2024-03-21 19:24:05 hpcnode82 autode.log.log[134921] INFO ORCA is available
2024-03-21 19:24:05 hpcnode82 autode.log.log[134921] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpwq6ftl26
2024-03-21 19:24:05 hpcnode82 autode.log.log[134921] INFO Copying ['tmp_orca.inp']
2024-03-21 19:24:05 hpcnode82 autode.log.log[134921] INFO Function   ...running
2024-03-21 19:24:06 hpcnode82 mlptrain.log[134928] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 19:24:06 hpcnode82 mlptrain.log[134922] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 19:24:06 hpcnode82 mlptrain.log[134920] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 19:24:06 hpcnode82 mlptrain.log[134927] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 19:24:06 hpcnode82 mlptrain.log[134925] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 19:24:06 hpcnode82 mlptrain.log[134928] INFO Running MLP MD
2024-03-21 19:24:06 hpcnode82 mlptrain.log[134928] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:06 hpcnode82 mlptrain.log[134928] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:07 hpcnode82 mlptrain.log[134922] INFO Running MLP MD
2024-03-21 19:24:07 hpcnode82 mlptrain.log[134922] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:07 hpcnode82 mlptrain.log[134922] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:07 hpcnode82 mlptrain.log[134920] INFO Running MLP MD
2024-03-21 19:24:07 hpcnode82 mlptrain.log[134920] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:07 hpcnode82 mlptrain.log[134920] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:07 hpcnode82 mlptrain.log[134927] INFO Running MLP MD
2024-03-21 19:24:07 hpcnode82 mlptrain.log[134927] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:07 hpcnode82 mlptrain.log[134927] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:07 hpcnode82 mlptrain.log[134925] INFO Running MLP MD
2024-03-21 19:24:07 hpcnode82 mlptrain.log[134925] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:07 hpcnode82 mlptrain.log[134925] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:09 hpcnode82 mlptrain.log[134924] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 19:24:09 hpcnode82 autode.log.log[134924] INFO Calculation is in the gas phase
2024-03-21 19:24:09 hpcnode82 autode.log.log[134924] INFO Running calculation tmp_orca
2024-03-21 19:24:09 hpcnode82 autode.log.log[134924] INFO Generating input file(s) for tmp_orca
2024-03-21 19:24:09 hpcnode82 autode.log.log[134924] INFO No calculations have been performed here yet
2024-03-21 19:24:09 hpcnode82 autode.log.log[134924] INFO Running tmp_orca.inp using orca
2024-03-21 19:24:09 hpcnode82 autode.log.log[134924] INFO Setting the availability of ORCA
2024-03-21 19:24:09 hpcnode82 autode.log.log[134924] INFO ORCA is available
2024-03-21 19:24:09 hpcnode82 autode.log.log[134924] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpv9xdtkrb
2024-03-21 19:24:09 hpcnode82 autode.log.log[134924] INFO Copying ['tmp_orca.inp']
2024-03-21 19:24:09 hpcnode82 autode.log.log[134924] INFO Function   ...running
2024-03-21 19:24:09 hpcnode82 mlptrain.log[134928] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 19:24:09 hpcnode82 mlptrain.log[134922] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 19:24:10 hpcnode82 mlptrain.log[134920] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 19:24:10 hpcnode82 mlptrain.log[134927] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 19:24:10 hpcnode82 mlptrain.log[134925] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 19:24:10 hpcnode82 mlptrain.log[134923] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 19:24:10 hpcnode82 autode.log.log[134923] INFO Calculation is in the gas phase
2024-03-21 19:24:10 hpcnode82 autode.log.log[134923] INFO Running calculation tmp_orca
2024-03-21 19:24:10 hpcnode82 autode.log.log[134923] INFO Generating input file(s) for tmp_orca
2024-03-21 19:24:10 hpcnode82 autode.log.log[134923] INFO No calculations have been performed here yet
2024-03-21 19:24:10 hpcnode82 autode.log.log[134923] INFO Running tmp_orca.inp using orca
2024-03-21 19:24:10 hpcnode82 autode.log.log[134923] INFO Setting the availability of ORCA
2024-03-21 19:24:10 hpcnode82 autode.log.log[134923] INFO ORCA is available
2024-03-21 19:24:10 hpcnode82 autode.log.log[134923] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpivjrzi3r
2024-03-21 19:24:10 hpcnode82 autode.log.log[134923] INFO Copying ['tmp_orca.inp']
2024-03-21 19:24:10 hpcnode82 autode.log.log[134923] INFO Function   ...running
2024-03-21 19:24:12 hpcnode82 mlptrain.log[134928] INFO Running MLP MD
2024-03-21 19:24:12 hpcnode82 mlptrain.log[134928] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:12 hpcnode82 mlptrain.log[134928] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:12 hpcnode82 mlptrain.log[134922] INFO Running MLP MD
2024-03-21 19:24:12 hpcnode82 mlptrain.log[134922] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:12 hpcnode82 mlptrain.log[134922] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:12 hpcnode82 mlptrain.log[134920] INFO Running MLP MD
2024-03-21 19:24:12 hpcnode82 mlptrain.log[134920] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:12 hpcnode82 mlptrain.log[134920] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:12 hpcnode82 mlptrain.log[134927] INFO Running MLP MD
2024-03-21 19:24:12 hpcnode82 mlptrain.log[134927] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:12 hpcnode82 mlptrain.log[134927] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:13 hpcnode82 mlptrain.log[134925] INFO Running MLP MD
2024-03-21 19:24:13 hpcnode82 mlptrain.log[134925] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:13 hpcnode82 mlptrain.log[134925] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:15 hpcnode82 mlptrain.log[134928] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 19:24:16 hpcnode82 mlptrain.log[134927] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 19:24:16 hpcnode82 mlptrain.log[134922] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 19:24:16 hpcnode82 mlptrain.log[134920] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 19:24:16 hpcnode82 mlptrain.log[134925] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 19:24:21 hpcnode82 mlptrain.log[134928] INFO Running MLP MD
2024-03-21 19:24:21 hpcnode82 mlptrain.log[134928] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:21 hpcnode82 mlptrain.log[134928] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:21 hpcnode82 mlptrain.log[134927] INFO Running MLP MD
2024-03-21 19:24:21 hpcnode82 mlptrain.log[134927] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:21 hpcnode82 mlptrain.log[134927] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:21 hpcnode82 mlptrain.log[134920] INFO Running MLP MD
2024-03-21 19:24:21 hpcnode82 mlptrain.log[134920] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:21 hpcnode82 mlptrain.log[134920] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:21 hpcnode82 mlptrain.log[134922] INFO Running MLP MD
2024-03-21 19:24:21 hpcnode82 mlptrain.log[134922] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:21 hpcnode82 mlptrain.log[134922] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:22 hpcnode82 mlptrain.log[134925] INFO Running MLP MD
2024-03-21 19:24:22 hpcnode82 mlptrain.log[134925] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:22 hpcnode82 mlptrain.log[134925] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:24 hpcnode82 mlptrain.log[134927] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 19:24:24 hpcnode82 mlptrain.log[134928] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 19:24:24 hpcnode82 mlptrain.log[134920] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 19:24:25 hpcnode82 mlptrain.log[134922] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 19:24:26 hpcnode82 mlptrain.log[134925] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 19:24:36 hpcnode82 mlptrain.log[134928] INFO Running MLP MD
2024-03-21 19:24:36 hpcnode82 mlptrain.log[134928] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:36 hpcnode82 mlptrain.log[134928] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:37 hpcnode82 mlptrain.log[134927] INFO Running MLP MD
2024-03-21 19:24:37 hpcnode82 mlptrain.log[134927] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:37 hpcnode82 mlptrain.log[134927] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:37 hpcnode82 mlptrain.log[134920] INFO Running MLP MD
2024-03-21 19:24:37 hpcnode82 mlptrain.log[134920] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:37 hpcnode82 mlptrain.log[134920] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:37 hpcnode82 mlptrain.log[134922] INFO Running MLP MD
2024-03-21 19:24:37 hpcnode82 mlptrain.log[134922] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:37 hpcnode82 mlptrain.log[134922] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:38 hpcnode82 mlptrain.log[134925] INFO Running MLP MD
2024-03-21 19:24:38 hpcnode82 mlptrain.log[134925] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:38 hpcnode82 mlptrain.log[134925] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:39 hpcnode82 mlptrain.log[134928] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 19:24:40 hpcnode82 mlptrain.log[134927] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 19:24:40 hpcnode82 mlptrain.log[134920] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 19:24:41 hpcnode82 mlptrain.log[134922] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 19:24:41 hpcnode82 mlptrain.log[134925] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 19:24:55 hpcnode82 mlptrain.log[134928] INFO Running MLP MD
2024-03-21 19:24:55 hpcnode82 mlptrain.log[134928] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:55 hpcnode82 mlptrain.log[134928] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:56 hpcnode82 mlptrain.log[134927] INFO Running MLP MD
2024-03-21 19:24:56 hpcnode82 mlptrain.log[134927] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:56 hpcnode82 mlptrain.log[134927] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:56 hpcnode82 mlptrain.log[134920] INFO Running MLP MD
2024-03-21 19:24:56 hpcnode82 mlptrain.log[134920] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:56 hpcnode82 mlptrain.log[134920] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:57 hpcnode82 mlptrain.log[134922] INFO Running MLP MD
2024-03-21 19:24:57 hpcnode82 mlptrain.log[134922] INFO Using 1 core(s) for MLP MD
2024-03-21 19:24:57 hpcnode82 mlptrain.log[134922] INFO Initialising initial velocities for 300.0 K
2024-03-21 19:24:57 hpcnode82 mlptrain.log[134925] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 19:24:58 hpcnode82 mlptrain.log[134928] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 19:24:58 hpcnode82 mlptrain.log[134925] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 19:24:58 hpcnode82 autode.log.log[134925] INFO Calculation is in the gas phase
2024-03-21 19:24:58 hpcnode82 autode.log.log[134925] INFO Running calculation tmp_orca
2024-03-21 19:24:58 hpcnode82 autode.log.log[134925] INFO Generating input file(s) for tmp_orca
2024-03-21 19:24:58 hpcnode82 autode.log.log[134925] INFO No calculations have been performed here yet
2024-03-21 19:24:58 hpcnode82 autode.log.log[134925] INFO Running tmp_orca.inp using orca
2024-03-21 19:24:58 hpcnode82 autode.log.log[134925] INFO Setting the availability of ORCA
2024-03-21 19:24:58 hpcnode82 autode.log.log[134925] INFO ORCA is available
2024-03-21 19:24:58 hpcnode82 autode.log.log[134925] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp401o3g1p
2024-03-21 19:24:58 hpcnode82 autode.log.log[134925] INFO Copying ['tmp_orca.inp']
2024-03-21 19:24:58 hpcnode82 autode.log.log[134925] INFO Function   ...running
2024-03-21 19:24:59 hpcnode82 mlptrain.log[134927] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 19:25:00 hpcnode82 mlptrain.log[134920] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 19:25:00 hpcnode82 mlptrain.log[134922] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 19:25:19 hpcnode82 mlptrain.log[134928] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 19:25:20 hpcnode82 mlptrain.log[134920] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 19:25:21 hpcnode82 mlptrain.log[134927] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 19:25:21 hpcnode82 mlptrain.log[134922] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 19:25:23 hpcnode82 mlptrain.log[134927] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 19:25:23 hpcnode82 autode.log.log[134927] INFO Calculation is in the gas phase
2024-03-21 19:25:23 hpcnode82 autode.log.log[134927] INFO Running calculation tmp_orca
2024-03-21 19:25:23 hpcnode82 autode.log.log[134927] INFO Generating input file(s) for tmp_orca
2024-03-21 19:25:23 hpcnode82 autode.log.log[134927] INFO No calculations have been performed here yet
2024-03-21 19:25:23 hpcnode82 autode.log.log[134927] INFO Running tmp_orca.inp using orca
2024-03-21 19:25:23 hpcnode82 autode.log.log[134927] INFO Setting the availability of ORCA
2024-03-21 19:25:23 hpcnode82 autode.log.log[134927] INFO ORCA is available
2024-03-21 19:25:23 hpcnode82 autode.log.log[134927] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp8v6s1kkj
2024-03-21 19:25:23 hpcnode82 autode.log.log[134927] INFO Copying ['tmp_orca.inp']
2024-03-21 19:25:23 hpcnode82 autode.log.log[134927] INFO Function   ...running
2024-03-21 19:25:27 hpcnode82 mlptrain.log[134928] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 19:25:27 hpcnode82 autode.log.log[134928] INFO Calculation is in the gas phase
2024-03-21 19:25:27 hpcnode82 autode.log.log[134928] INFO Running calculation tmp_orca
2024-03-21 19:25:27 hpcnode82 autode.log.log[134928] INFO Generating input file(s) for tmp_orca
2024-03-21 19:25:27 hpcnode82 autode.log.log[134928] INFO No calculations have been performed here yet
2024-03-21 19:25:27 hpcnode82 autode.log.log[134928] INFO Running tmp_orca.inp using orca
2024-03-21 19:25:27 hpcnode82 autode.log.log[134928] INFO Setting the availability of ORCA
2024-03-21 19:25:27 hpcnode82 autode.log.log[134928] INFO ORCA is available
2024-03-21 19:25:27 hpcnode82 autode.log.log[134928] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpb7rf0ntr
2024-03-21 19:25:27 hpcnode82 autode.log.log[134928] INFO Copying ['tmp_orca.inp']
2024-03-21 19:25:27 hpcnode82 autode.log.log[134928] INFO Function   ...running
2024-03-21 19:25:30 hpcnode82 mlptrain.log[134922] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 19:25:30 hpcnode82 autode.log.log[134922] INFO Calculation is in the gas phase
2024-03-21 19:25:30 hpcnode82 autode.log.log[134922] INFO Running calculation tmp_orca
2024-03-21 19:25:30 hpcnode82 autode.log.log[134922] INFO Generating input file(s) for tmp_orca
2024-03-21 19:25:30 hpcnode82 autode.log.log[134922] INFO No calculations have been performed here yet
2024-03-21 19:25:30 hpcnode82 autode.log.log[134922] INFO Running tmp_orca.inp using orca
2024-03-21 19:25:30 hpcnode82 autode.log.log[134922] INFO Setting the availability of ORCA
2024-03-21 19:25:30 hpcnode82 autode.log.log[134922] INFO ORCA is available
2024-03-21 19:25:30 hpcnode82 autode.log.log[134922] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpj2fpq6ko
2024-03-21 19:25:30 hpcnode82 autode.log.log[134922] INFO Copying ['tmp_orca.inp']
2024-03-21 19:25:30 hpcnode82 autode.log.log[134922] INFO Function   ...running
2024-03-21 19:25:31 hpcnode82 mlptrain.log[134920] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 19:25:31 hpcnode82 autode.log.log[134920] INFO Calculation is in the gas phase
2024-03-21 19:25:31 hpcnode82 autode.log.log[134920] INFO Running calculation tmp_orca
2024-03-21 19:25:31 hpcnode82 autode.log.log[134920] INFO Generating input file(s) for tmp_orca
2024-03-21 19:25:31 hpcnode82 autode.log.log[134920] INFO No calculations have been performed here yet
2024-03-21 19:25:31 hpcnode82 autode.log.log[134920] INFO Running tmp_orca.inp using orca
2024-03-21 19:25:31 hpcnode82 autode.log.log[134920] INFO Setting the availability of ORCA
2024-03-21 19:25:31 hpcnode82 autode.log.log[134920] INFO ORCA is available
2024-03-21 19:25:31 hpcnode82 autode.log.log[134920] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp9it6gz8w
2024-03-21 19:25:31 hpcnode82 autode.log.log[134920] INFO Copying ['tmp_orca.inp']
2024-03-21 19:25:31 hpcnode82 autode.log.log[134920] INFO Function   ...running
2024-03-21 20:14:14 hpcnode82 autode.log.log[134929] INFO            ...done
2024-03-21 20:14:14 hpcnode82 autode.log.log[134929] INFO Copying back tmp_orca.inp
2024-03-21 20:14:14 hpcnode82 autode.log.log[134929] INFO Copying back tmp_orca.out
2024-03-21 20:14:14 hpcnode82 autode.log.log[134929] INFO Copying back tmp_orca.xyz
2024-03-21 20:14:14 hpcnode82 autode.log.log[134929] INFO Removing temporary directory
2024-03-21 20:14:14 hpcnode82 autode.log.log[134929] INFO Keeping input files
2024-03-21 20:14:14 hpcnode82 autode.log.log[134929] INFO Setting output file lines
2024-03-21 20:14:14 hpcnode82 autode.log.log[134929] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 20:14:14 hpcnode82 autode.log.log[134929] INFO Getting gradients from tmp_orca.out
2024-03-21 20:14:14 hpcnode82 autode.log.log[134929] INFO Getting energy from tmp_orca.out
2024-03-21 20:14:14 hpcnode82 autode.log.log[134929] INFO Checking for tmp_orca.out normal termination
2024-03-21 20:14:14 hpcnode82 autode.log.log[134929] INFO orca terminated normally
2024-03-21 20:14:14 hpcnode82 autode.log.log[134929] INFO Getting atomic charges from tmp_orca.out
2024-03-21 20:15:08 hpcnode82 autode.log.log[134923] INFO            ...done
2024-03-21 20:15:08 hpcnode82 autode.log.log[134923] INFO Copying back tmp_orca.inp
2024-03-21 20:15:08 hpcnode82 autode.log.log[134923] INFO Copying back tmp_orca.out
2024-03-21 20:15:08 hpcnode82 autode.log.log[134923] INFO Copying back tmp_orca.xyz
2024-03-21 20:15:08 hpcnode82 autode.log.log[134923] INFO Removing temporary directory
2024-03-21 20:15:08 hpcnode82 autode.log.log[134923] INFO Keeping input files
2024-03-21 20:15:08 hpcnode82 autode.log.log[134923] INFO Setting output file lines
2024-03-21 20:15:08 hpcnode82 autode.log.log[134923] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 20:15:08 hpcnode82 autode.log.log[134923] INFO Getting gradients from tmp_orca.out
2024-03-21 20:15:08 hpcnode82 autode.log.log[134923] INFO Getting energy from tmp_orca.out
2024-03-21 20:15:08 hpcnode82 autode.log.log[134923] INFO Checking for tmp_orca.out normal termination
2024-03-21 20:15:08 hpcnode82 autode.log.log[134923] INFO orca terminated normally
2024-03-21 20:15:08 hpcnode82 autode.log.log[134923] INFO Getting atomic charges from tmp_orca.out
2024-03-21 20:16:46 hpcnode82 autode.log.log[134921] INFO            ...done
2024-03-21 20:16:46 hpcnode82 autode.log.log[134921] INFO Copying back tmp_orca.inp
2024-03-21 20:16:46 hpcnode82 autode.log.log[134921] INFO Copying back tmp_orca.out
2024-03-21 20:16:46 hpcnode82 autode.log.log[134921] INFO Copying back tmp_orca.xyz
2024-03-21 20:16:46 hpcnode82 autode.log.log[134921] INFO Removing temporary directory
2024-03-21 20:16:46 hpcnode82 autode.log.log[134921] INFO Keeping input files
2024-03-21 20:16:46 hpcnode82 autode.log.log[134921] INFO Setting output file lines
2024-03-21 20:16:46 hpcnode82 autode.log.log[134921] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 20:16:46 hpcnode82 autode.log.log[134921] INFO Getting gradients from tmp_orca.out
2024-03-21 20:16:46 hpcnode82 autode.log.log[134921] INFO Getting energy from tmp_orca.out
2024-03-21 20:16:46 hpcnode82 autode.log.log[134921] INFO Checking for tmp_orca.out normal termination
2024-03-21 20:16:46 hpcnode82 autode.log.log[134921] INFO orca terminated normally
2024-03-21 20:16:46 hpcnode82 autode.log.log[134921] INFO Getting atomic charges from tmp_orca.out
2024-03-21 20:17:14 hpcnode82 autode.log.log[134926] INFO            ...done
2024-03-21 20:17:14 hpcnode82 autode.log.log[134926] INFO Copying back tmp_orca.inp
2024-03-21 20:17:14 hpcnode82 autode.log.log[134926] INFO Copying back tmp_orca.out
2024-03-21 20:17:14 hpcnode82 autode.log.log[134926] INFO Copying back tmp_orca.xyz
2024-03-21 20:17:14 hpcnode82 autode.log.log[134926] INFO Removing temporary directory
2024-03-21 20:17:14 hpcnode82 autode.log.log[134926] INFO Keeping input files
2024-03-21 20:17:14 hpcnode82 autode.log.log[134926] INFO Setting output file lines
2024-03-21 20:17:14 hpcnode82 autode.log.log[134926] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 20:17:14 hpcnode82 autode.log.log[134926] INFO Getting gradients from tmp_orca.out
2024-03-21 20:17:14 hpcnode82 autode.log.log[134926] INFO Getting energy from tmp_orca.out
2024-03-21 20:17:14 hpcnode82 autode.log.log[134926] INFO Checking for tmp_orca.out normal termination
2024-03-21 20:17:14 hpcnode82 autode.log.log[134926] INFO orca terminated normally
2024-03-21 20:17:14 hpcnode82 autode.log.log[134926] INFO Getting atomic charges from tmp_orca.out
2024-03-21 20:17:41 hpcnode82 autode.log.log[134925] INFO            ...done
2024-03-21 20:17:41 hpcnode82 autode.log.log[134925] INFO Copying back tmp_orca.inp
2024-03-21 20:17:41 hpcnode82 autode.log.log[134925] INFO Copying back tmp_orca.out
2024-03-21 20:17:41 hpcnode82 autode.log.log[134925] INFO Copying back tmp_orca.xyz
2024-03-21 20:17:41 hpcnode82 autode.log.log[134925] INFO Removing temporary directory
2024-03-21 20:17:41 hpcnode82 autode.log.log[134925] INFO Keeping input files
2024-03-21 20:17:41 hpcnode82 autode.log.log[134925] INFO Setting output file lines
2024-03-21 20:17:41 hpcnode82 autode.log.log[134925] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 20:17:41 hpcnode82 autode.log.log[134925] INFO Getting gradients from tmp_orca.out
2024-03-21 20:17:41 hpcnode82 autode.log.log[134925] INFO Getting energy from tmp_orca.out
2024-03-21 20:17:41 hpcnode82 autode.log.log[134925] INFO Checking for tmp_orca.out normal termination
2024-03-21 20:17:41 hpcnode82 autode.log.log[134925] INFO orca terminated normally
2024-03-21 20:17:41 hpcnode82 autode.log.log[134925] INFO Getting atomic charges from tmp_orca.out
2024-03-21 20:17:50 hpcnode82 autode.log.log[134920] INFO            ...done
2024-03-21 20:17:50 hpcnode82 autode.log.log[134920] INFO Copying back tmp_orca.inp
2024-03-21 20:17:50 hpcnode82 autode.log.log[134920] INFO Copying back tmp_orca.out
2024-03-21 20:17:50 hpcnode82 autode.log.log[134920] INFO Copying back tmp_orca.xyz
2024-03-21 20:17:50 hpcnode82 autode.log.log[134920] INFO Removing temporary directory
2024-03-21 20:17:50 hpcnode82 autode.log.log[134920] INFO Keeping input files
2024-03-21 20:17:50 hpcnode82 autode.log.log[134920] INFO Setting output file lines
2024-03-21 20:17:50 hpcnode82 autode.log.log[134920] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 20:17:50 hpcnode82 autode.log.log[134920] INFO Getting gradients from tmp_orca.out
2024-03-21 20:17:50 hpcnode82 autode.log.log[134920] INFO Getting energy from tmp_orca.out
2024-03-21 20:17:50 hpcnode82 autode.log.log[134920] INFO Checking for tmp_orca.out normal termination
2024-03-21 20:17:50 hpcnode82 autode.log.log[134920] INFO orca terminated normally
2024-03-21 20:17:50 hpcnode82 autode.log.log[134920] INFO Getting atomic charges from tmp_orca.out
2024-03-21 20:17:55 hpcnode82 autode.log.log[134928] INFO            ...done
2024-03-21 20:17:55 hpcnode82 autode.log.log[134928] INFO Copying back tmp_orca.inp
2024-03-21 20:17:55 hpcnode82 autode.log.log[134928] INFO Copying back tmp_orca.out
2024-03-21 20:17:55 hpcnode82 autode.log.log[134928] INFO Copying back tmp_orca.xyz
2024-03-21 20:17:55 hpcnode82 autode.log.log[134928] INFO Removing temporary directory
2024-03-21 20:17:55 hpcnode82 autode.log.log[134928] INFO Keeping input files
2024-03-21 20:17:55 hpcnode82 autode.log.log[134928] INFO Setting output file lines
2024-03-21 20:17:55 hpcnode82 autode.log.log[134928] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 20:17:55 hpcnode82 autode.log.log[134928] INFO Getting gradients from tmp_orca.out
2024-03-21 20:17:55 hpcnode82 autode.log.log[134928] INFO Getting energy from tmp_orca.out
2024-03-21 20:17:55 hpcnode82 autode.log.log[134928] INFO Checking for tmp_orca.out normal termination
2024-03-21 20:17:55 hpcnode82 autode.log.log[134928] INFO orca terminated normally
2024-03-21 20:17:55 hpcnode82 autode.log.log[134928] INFO Getting atomic charges from tmp_orca.out
2024-03-21 20:18:05 hpcnode82 autode.log.log[134924] INFO            ...done
2024-03-21 20:18:05 hpcnode82 autode.log.log[134924] INFO Copying back tmp_orca.inp
2024-03-21 20:18:05 hpcnode82 autode.log.log[134924] INFO Copying back tmp_orca.out
2024-03-21 20:18:05 hpcnode82 autode.log.log[134924] INFO Copying back tmp_orca.xyz
2024-03-21 20:18:05 hpcnode82 autode.log.log[134924] INFO Removing temporary directory
2024-03-21 20:18:05 hpcnode82 autode.log.log[134924] INFO Keeping input files
2024-03-21 20:18:05 hpcnode82 autode.log.log[134924] INFO Setting output file lines
2024-03-21 20:18:05 hpcnode82 autode.log.log[134924] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 20:18:05 hpcnode82 autode.log.log[134924] INFO Getting gradients from tmp_orca.out
2024-03-21 20:18:05 hpcnode82 autode.log.log[134924] INFO Getting energy from tmp_orca.out
2024-03-21 20:18:05 hpcnode82 autode.log.log[134924] INFO Checking for tmp_orca.out normal termination
2024-03-21 20:18:05 hpcnode82 autode.log.log[134924] INFO orca terminated normally
2024-03-21 20:18:05 hpcnode82 autode.log.log[134924] INFO Getting atomic charges from tmp_orca.out
2024-03-21 20:18:07 hpcnode82 autode.log.log[134927] INFO            ...done
2024-03-21 20:18:07 hpcnode82 autode.log.log[134927] INFO Copying back tmp_orca.inp
2024-03-21 20:18:07 hpcnode82 autode.log.log[134927] INFO Copying back tmp_orca.out
2024-03-21 20:18:07 hpcnode82 autode.log.log[134927] INFO Copying back tmp_orca.xyz
2024-03-21 20:18:07 hpcnode82 autode.log.log[134927] INFO Removing temporary directory
2024-03-21 20:18:07 hpcnode82 autode.log.log[134927] INFO Keeping input files
2024-03-21 20:18:07 hpcnode82 autode.log.log[134927] INFO Setting output file lines
2024-03-21 20:18:07 hpcnode82 autode.log.log[134927] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 20:18:07 hpcnode82 autode.log.log[134927] INFO Getting gradients from tmp_orca.out
2024-03-21 20:18:07 hpcnode82 autode.log.log[134927] INFO Getting energy from tmp_orca.out
2024-03-21 20:18:07 hpcnode82 autode.log.log[134927] INFO Checking for tmp_orca.out normal termination
2024-03-21 20:18:07 hpcnode82 autode.log.log[134927] INFO orca terminated normally
2024-03-21 20:18:07 hpcnode82 autode.log.log[134927] INFO Getting atomic charges from tmp_orca.out
2024-03-21 20:19:46 hpcnode82 autode.log.log[134922] INFO            ...done
2024-03-21 20:19:46 hpcnode82 autode.log.log[134922] INFO Copying back tmp_orca.inp
2024-03-21 20:19:46 hpcnode82 autode.log.log[134922] INFO Copying back tmp_orca.out
2024-03-21 20:19:46 hpcnode82 autode.log.log[134922] INFO Copying back tmp_orca.xyz
2024-03-21 20:19:46 hpcnode82 autode.log.log[134922] INFO Removing temporary directory
2024-03-21 20:19:46 hpcnode82 autode.log.log[134922] INFO Keeping input files
2024-03-21 20:19:46 hpcnode82 autode.log.log[134922] INFO Setting output file lines
2024-03-21 20:19:46 hpcnode82 autode.log.log[134922] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 20:19:46 hpcnode82 autode.log.log[134922] INFO Getting gradients from tmp_orca.out
2024-03-21 20:19:46 hpcnode82 autode.log.log[134922] INFO Getting energy from tmp_orca.out
2024-03-21 20:19:46 hpcnode82 autode.log.log[134922] INFO Checking for tmp_orca.out normal termination
2024-03-21 20:19:46 hpcnode82 autode.log.log[134922] INFO orca terminated normally
2024-03-21 20:19:46 hpcnode82 autode.log.log[134922] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-21 20:19:47 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-21 20:19:47 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-21 20:19:47 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-21 20:19:47 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-21 20:19:47 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *50* training data
2024-03-21 20:22:51 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 3.1 m
2024-03-21 20:22:51 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140396] INFO Running an extra 117.0 fs of MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140396] INFO Running MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140396] INFO Using 1 core(s) for MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140396] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140391] INFO Running an extra 117.0 fs of MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140391] INFO Running MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140391] INFO Using 1 core(s) for MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140391] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140395] INFO Running an extra 117.0 fs of MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140395] INFO Running MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140395] INFO Using 1 core(s) for MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140395] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140392] INFO Running an extra 117.0 fs of MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140392] INFO Running MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140392] INFO Using 1 core(s) for MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140392] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140394] INFO Running an extra 117.0 fs of MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140394] INFO Running MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140394] INFO Using 1 core(s) for MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140394] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140399] INFO Running an extra 117.0 fs of MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140399] INFO Running MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140398] INFO Running an extra 117.0 fs of MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140398] INFO Running MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140399] INFO Using 1 core(s) for MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140399] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140398] INFO Using 1 core(s) for MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140398] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140393] INFO Running an extra 117.0 fs of MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140393] INFO Running MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140393] INFO Using 1 core(s) for MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140393] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140397] INFO Running an extra 117.0 fs of MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140397] INFO Running MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140397] INFO Using 1 core(s) for MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140397] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140390] INFO Running an extra 117.0 fs of MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140390] INFO Running MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140390] INFO Using 1 core(s) for MLP MD
2024-03-21 20:22:54 hpcnode82 mlptrain.log[140390] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-21 20:26:29 hpcnode82 mlptrain.log[140393] INFO Running 238 steps with a timestep of 0.5 fs
2024-03-21 20:26:29 hpcnode82 mlptrain.log[140395] INFO Running 238 steps with a timestep of 0.5 fs
2024-03-21 20:26:29 hpcnode82 mlptrain.log[140391] INFO Running 238 steps with a timestep of 0.5 fs
2024-03-21 20:26:29 hpcnode82 mlptrain.log[140398] INFO Running 238 steps with a timestep of 0.5 fs
2024-03-21 20:26:30 hpcnode82 mlptrain.log[140392] INFO Running 238 steps with a timestep of 0.5 fs
2024-03-21 20:26:30 hpcnode82 mlptrain.log[140397] INFO Running 238 steps with a timestep of 0.5 fs
2024-03-21 20:26:30 hpcnode82 mlptrain.log[140394] INFO Running 238 steps with a timestep of 0.5 fs
2024-03-21 20:26:30 hpcnode82 mlptrain.log[140390] INFO Running 238 steps with a timestep of 0.5 fs
2024-03-21 20:26:35 hpcnode82 mlptrain.log[140399] INFO Running 238 steps with a timestep of 0.5 fs
2024-03-21 20:26:39 hpcnode82 mlptrain.log[140396] INFO Running 238 steps with a timestep of 0.5 fs
2024-03-21 20:26:52 hpcnode82 mlptrain.log[140395] INFO Running MLP MD
2024-03-21 20:26:52 hpcnode82 mlptrain.log[140395] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:52 hpcnode82 mlptrain.log[140395] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:52 hpcnode82 mlptrain.log[140393] INFO Running MLP MD
2024-03-21 20:26:52 hpcnode82 mlptrain.log[140393] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:52 hpcnode82 mlptrain.log[140393] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:52 hpcnode82 mlptrain.log[140398] INFO Running MLP MD
2024-03-21 20:26:52 hpcnode82 mlptrain.log[140398] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:52 hpcnode82 mlptrain.log[140398] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:52 hpcnode82 mlptrain.log[140391] INFO Running MLP MD
2024-03-21 20:26:52 hpcnode82 mlptrain.log[140391] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:52 hpcnode82 mlptrain.log[140391] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:52 hpcnode82 mlptrain.log[140397] INFO Running MLP MD
2024-03-21 20:26:53 hpcnode82 mlptrain.log[140397] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:53 hpcnode82 mlptrain.log[140397] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:53 hpcnode82 mlptrain.log[140394] INFO Running MLP MD
2024-03-21 20:26:53 hpcnode82 mlptrain.log[140394] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:53 hpcnode82 mlptrain.log[140394] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:53 hpcnode82 mlptrain.log[140390] INFO Running MLP MD
2024-03-21 20:26:53 hpcnode82 mlptrain.log[140392] INFO Running MLP MD
2024-03-21 20:26:53 hpcnode82 mlptrain.log[140390] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:53 hpcnode82 mlptrain.log[140390] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:53 hpcnode82 mlptrain.log[140392] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:53 hpcnode82 mlptrain.log[140392] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:55 hpcnode82 mlptrain.log[140395] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 20:26:55 hpcnode82 mlptrain.log[140393] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 20:26:55 hpcnode82 mlptrain.log[140398] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 20:26:55 hpcnode82 mlptrain.log[140391] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140397] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140394] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140395] INFO Running MLP MD
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140395] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140395] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140393] INFO Running MLP MD
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140393] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140393] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140392] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140390] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140398] INFO Running MLP MD
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140398] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140398] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140391] INFO Running MLP MD
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140391] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:56 hpcnode82 mlptrain.log[140391] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:57 hpcnode82 mlptrain.log[140397] INFO Running MLP MD
2024-03-21 20:26:57 hpcnode82 mlptrain.log[140397] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:57 hpcnode82 mlptrain.log[140397] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:57 hpcnode82 mlptrain.log[140394] INFO Running MLP MD
2024-03-21 20:26:57 hpcnode82 mlptrain.log[140394] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:57 hpcnode82 mlptrain.log[140394] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:57 hpcnode82 mlptrain.log[140392] INFO Running MLP MD
2024-03-21 20:26:57 hpcnode82 mlptrain.log[140392] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:57 hpcnode82 mlptrain.log[140392] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:57 hpcnode82 mlptrain.log[140390] INFO Running MLP MD
2024-03-21 20:26:57 hpcnode82 mlptrain.log[140390] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:57 hpcnode82 mlptrain.log[140390] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:58 hpcnode82 mlptrain.log[140399] INFO Running MLP MD
2024-03-21 20:26:58 hpcnode82 mlptrain.log[140399] INFO Using 1 core(s) for MLP MD
2024-03-21 20:26:58 hpcnode82 mlptrain.log[140399] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:26:59 hpcnode82 mlptrain.log[140391] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 20:26:59 hpcnode82 mlptrain.log[140395] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 20:26:59 hpcnode82 mlptrain.log[140393] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 20:26:59 hpcnode82 mlptrain.log[140398] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 20:26:59 hpcnode82 mlptrain.log[140397] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 20:26:59 hpcnode82 mlptrain.log[140394] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 20:27:00 hpcnode82 mlptrain.log[140392] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 20:27:00 hpcnode82 mlptrain.log[140390] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140395] INFO Running MLP MD
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140395] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140395] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140393] INFO Running MLP MD
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140393] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140393] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140391] INFO Running MLP MD
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140391] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140391] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140398] INFO Running MLP MD
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140396] INFO Running MLP MD
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140398] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140398] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140396] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140396] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140397] INFO Running MLP MD
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140397] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:01 hpcnode82 mlptrain.log[140397] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:02 hpcnode82 mlptrain.log[140394] INFO Running MLP MD
2024-03-21 20:27:02 hpcnode82 mlptrain.log[140394] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:02 hpcnode82 mlptrain.log[140394] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:02 hpcnode82 mlptrain.log[140399] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 20:27:02 hpcnode82 mlptrain.log[140392] INFO Running MLP MD
2024-03-21 20:27:02 hpcnode82 mlptrain.log[140392] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:02 hpcnode82 mlptrain.log[140392] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:02 hpcnode82 mlptrain.log[140390] INFO Running MLP MD
2024-03-21 20:27:02 hpcnode82 mlptrain.log[140390] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:02 hpcnode82 mlptrain.log[140390] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:03 hpcnode82 mlptrain.log[140399] INFO Running MLP MD
2024-03-21 20:27:03 hpcnode82 mlptrain.log[140399] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:03 hpcnode82 mlptrain.log[140399] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:04 hpcnode82 mlptrain.log[140391] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 20:27:04 hpcnode82 mlptrain.log[140396] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 20:27:05 hpcnode82 mlptrain.log[140395] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 20:27:05 hpcnode82 mlptrain.log[140393] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 20:27:05 hpcnode82 mlptrain.log[140398] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 20:27:05 hpcnode82 mlptrain.log[140397] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 20:27:05 hpcnode82 mlptrain.log[140394] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 20:27:05 hpcnode82 mlptrain.log[140399] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 20:27:05 hpcnode82 mlptrain.log[140396] INFO Running MLP MD
2024-03-21 20:27:05 hpcnode82 mlptrain.log[140396] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:05 hpcnode82 mlptrain.log[140396] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:05 hpcnode82 mlptrain.log[140392] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 20:27:06 hpcnode82 mlptrain.log[140390] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 20:27:07 hpcnode82 mlptrain.log[140399] INFO Running MLP MD
2024-03-21 20:27:07 hpcnode82 mlptrain.log[140399] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:07 hpcnode82 mlptrain.log[140399] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:08 hpcnode82 mlptrain.log[140396] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140391] INFO Running MLP MD
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140391] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140391] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140393] INFO Running MLP MD
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140393] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140393] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140395] INFO Running MLP MD
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140395] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140395] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140397] INFO Running MLP MD
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140397] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140397] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140398] INFO Running MLP MD
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140398] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140398] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140396] INFO Running MLP MD
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140396] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:10 hpcnode82 mlptrain.log[140396] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:11 hpcnode82 mlptrain.log[140394] INFO Running MLP MD
2024-03-21 20:27:11 hpcnode82 mlptrain.log[140394] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:11 hpcnode82 mlptrain.log[140394] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:11 hpcnode82 mlptrain.log[140399] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 20:27:11 hpcnode82 mlptrain.log[140392] INFO Running MLP MD
2024-03-21 20:27:11 hpcnode82 mlptrain.log[140392] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:11 hpcnode82 mlptrain.log[140392] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:11 hpcnode82 mlptrain.log[140390] INFO Running MLP MD
2024-03-21 20:27:11 hpcnode82 mlptrain.log[140390] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:11 hpcnode82 mlptrain.log[140390] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:13 hpcnode82 mlptrain.log[140391] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 20:27:13 hpcnode82 mlptrain.log[140397] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 20:27:13 hpcnode82 mlptrain.log[140394] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 20:27:13 hpcnode82 mlptrain.log[140393] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 20:27:14 hpcnode82 mlptrain.log[140395] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 20:27:14 hpcnode82 mlptrain.log[140398] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 20:27:14 hpcnode82 mlptrain.log[140396] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 20:27:14 hpcnode82 mlptrain.log[140392] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 20:27:15 hpcnode82 mlptrain.log[140390] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 20:27:16 hpcnode82 mlptrain.log[140399] INFO Running MLP MD
2024-03-21 20:27:16 hpcnode82 mlptrain.log[140399] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:16 hpcnode82 mlptrain.log[140399] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:19 hpcnode82 mlptrain.log[140399] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 20:27:20 hpcnode82 mlptrain.log[140396] INFO Running MLP MD
2024-03-21 20:27:20 hpcnode82 mlptrain.log[140396] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:20 hpcnode82 mlptrain.log[140396] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:23 hpcnode82 mlptrain.log[140396] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 20:27:25 hpcnode82 mlptrain.log[140393] INFO Running MLP MD
2024-03-21 20:27:25 hpcnode82 mlptrain.log[140393] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:25 hpcnode82 mlptrain.log[140393] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:25 hpcnode82 mlptrain.log[140391] INFO Running MLP MD
2024-03-21 20:27:25 hpcnode82 mlptrain.log[140391] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:25 hpcnode82 mlptrain.log[140391] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:26 hpcnode82 mlptrain.log[140397] INFO Running MLP MD
2024-03-21 20:27:26 hpcnode82 mlptrain.log[140397] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:26 hpcnode82 mlptrain.log[140397] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:26 hpcnode82 mlptrain.log[140394] INFO Running MLP MD
2024-03-21 20:27:26 hpcnode82 mlptrain.log[140394] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:26 hpcnode82 mlptrain.log[140394] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:26 hpcnode82 mlptrain.log[140395] INFO Running MLP MD
2024-03-21 20:27:26 hpcnode82 mlptrain.log[140395] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:26 hpcnode82 mlptrain.log[140395] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:26 hpcnode82 mlptrain.log[140398] INFO Running MLP MD
2024-03-21 20:27:26 hpcnode82 mlptrain.log[140398] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:26 hpcnode82 mlptrain.log[140398] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:26 hpcnode82 mlptrain.log[140392] INFO Running MLP MD
2024-03-21 20:27:26 hpcnode82 mlptrain.log[140392] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:26 hpcnode82 mlptrain.log[140392] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:27 hpcnode82 mlptrain.log[140390] INFO Running MLP MD
2024-03-21 20:27:27 hpcnode82 mlptrain.log[140390] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:27 hpcnode82 mlptrain.log[140390] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:28 hpcnode82 mlptrain.log[140391] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 20:27:28 hpcnode82 mlptrain.log[140394] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 20:27:29 hpcnode82 mlptrain.log[140393] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 20:27:29 hpcnode82 mlptrain.log[140397] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 20:27:29 hpcnode82 mlptrain.log[140395] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 20:27:29 hpcnode82 mlptrain.log[140398] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 20:27:29 hpcnode82 mlptrain.log[140392] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 20:27:30 hpcnode82 mlptrain.log[140390] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 20:27:32 hpcnode82 mlptrain.log[140399] INFO Running MLP MD
2024-03-21 20:27:32 hpcnode82 mlptrain.log[140399] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:32 hpcnode82 mlptrain.log[140399] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:34 hpcnode82 mlptrain.log[140399] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 20:27:35 hpcnode82 mlptrain.log[140396] INFO Running MLP MD
2024-03-21 20:27:35 hpcnode82 mlptrain.log[140396] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:35 hpcnode82 mlptrain.log[140396] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:39 hpcnode82 mlptrain.log[140396] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 20:27:44 hpcnode82 mlptrain.log[140391] INFO Running MLP MD
2024-03-21 20:27:44 hpcnode82 mlptrain.log[140391] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:44 hpcnode82 mlptrain.log[140391] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:44 hpcnode82 mlptrain.log[140393] INFO Running MLP MD
2024-03-21 20:27:44 hpcnode82 mlptrain.log[140393] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:44 hpcnode82 mlptrain.log[140393] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:44 hpcnode82 mlptrain.log[140394] INFO Running MLP MD
2024-03-21 20:27:44 hpcnode82 mlptrain.log[140394] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:44 hpcnode82 mlptrain.log[140394] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:44 hpcnode82 mlptrain.log[140397] INFO Running MLP MD
2024-03-21 20:27:44 hpcnode82 mlptrain.log[140397] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:44 hpcnode82 mlptrain.log[140397] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:44 hpcnode82 mlptrain.log[140395] INFO Running MLP MD
2024-03-21 20:27:44 hpcnode82 mlptrain.log[140395] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:44 hpcnode82 mlptrain.log[140395] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:45 hpcnode82 mlptrain.log[140392] INFO Running MLP MD
2024-03-21 20:27:45 hpcnode82 mlptrain.log[140392] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:45 hpcnode82 mlptrain.log[140392] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:45 hpcnode82 mlptrain.log[140398] INFO Running MLP MD
2024-03-21 20:27:45 hpcnode82 mlptrain.log[140398] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:45 hpcnode82 mlptrain.log[140398] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:46 hpcnode82 mlptrain.log[140390] INFO Running MLP MD
2024-03-21 20:27:46 hpcnode82 mlptrain.log[140390] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:46 hpcnode82 mlptrain.log[140390] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:47 hpcnode82 mlptrain.log[140391] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 20:27:48 hpcnode82 mlptrain.log[140393] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 20:27:48 hpcnode82 mlptrain.log[140397] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 20:27:48 hpcnode82 mlptrain.log[140394] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 20:27:48 hpcnode82 mlptrain.log[140395] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 20:27:48 hpcnode82 mlptrain.log[140398] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 20:27:48 hpcnode82 mlptrain.log[140392] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 20:27:49 hpcnode82 mlptrain.log[140390] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 20:27:50 hpcnode82 mlptrain.log[140399] INFO Running MLP MD
2024-03-21 20:27:50 hpcnode82 mlptrain.log[140399] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:50 hpcnode82 mlptrain.log[140399] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:54 hpcnode82 mlptrain.log[140399] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 20:27:55 hpcnode82 mlptrain.log[140396] INFO Running MLP MD
2024-03-21 20:27:55 hpcnode82 mlptrain.log[140396] INFO Using 1 core(s) for MLP MD
2024-03-21 20:27:55 hpcnode82 mlptrain.log[140396] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:27:58 hpcnode82 mlptrain.log[140396] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 20:28:07 hpcnode82 mlptrain.log[140391] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 20:28:08 hpcnode82 mlptrain.log[140394] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 20:28:08 hpcnode82 mlptrain.log[140395] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 20:28:08 hpcnode82 mlptrain.log[140393] INFO Running MLP MD
2024-03-21 20:28:08 hpcnode82 mlptrain.log[140393] INFO Using 1 core(s) for MLP MD
2024-03-21 20:28:08 hpcnode82 mlptrain.log[140393] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:28:08 hpcnode82 mlptrain.log[140397] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 20:28:08 hpcnode82 mlptrain.log[140392] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 20:28:08 hpcnode82 mlptrain.log[140398] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 20:28:08 hpcnode82 autode.log.log[140398] INFO Calculation is in the gas phase
2024-03-21 20:28:08 hpcnode82 autode.log.log[140398] INFO Running calculation tmp_orca
2024-03-21 20:28:08 hpcnode82 autode.log.log[140398] INFO Generating input file(s) for tmp_orca
2024-03-21 20:28:08 hpcnode82 autode.log.log[140398] INFO No calculations have been performed here yet
2024-03-21 20:28:08 hpcnode82 autode.log.log[140398] INFO Running tmp_orca.inp using orca
2024-03-21 20:28:08 hpcnode82 autode.log.log[140398] INFO Setting the availability of ORCA
2024-03-21 20:28:08 hpcnode82 autode.log.log[140398] INFO ORCA is available
2024-03-21 20:28:08 hpcnode82 autode.log.log[140398] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp0dpr79uq
2024-03-21 20:28:08 hpcnode82 autode.log.log[140398] INFO Copying ['tmp_orca.inp']
2024-03-21 20:28:08 hpcnode82 autode.log.log[140398] INFO Function   ...running
2024-03-21 20:28:09 hpcnode82 mlptrain.log[140394] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 20:28:09 hpcnode82 autode.log.log[140394] INFO Calculation is in the gas phase
2024-03-21 20:28:09 hpcnode82 autode.log.log[140394] INFO Running calculation tmp_orca
2024-03-21 20:28:09 hpcnode82 autode.log.log[140394] INFO Generating input file(s) for tmp_orca
2024-03-21 20:28:09 hpcnode82 autode.log.log[140394] INFO No calculations have been performed here yet
2024-03-21 20:28:09 hpcnode82 autode.log.log[140394] INFO Running tmp_orca.inp using orca
2024-03-21 20:28:09 hpcnode82 autode.log.log[140394] INFO Setting the availability of ORCA
2024-03-21 20:28:09 hpcnode82 autode.log.log[140394] INFO ORCA is available
2024-03-21 20:28:09 hpcnode82 autode.log.log[140394] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp7slie_wg
2024-03-21 20:28:09 hpcnode82 autode.log.log[140394] INFO Copying ['tmp_orca.inp']
2024-03-21 20:28:09 hpcnode82 autode.log.log[140394] INFO Function   ...running
2024-03-21 20:28:10 hpcnode82 mlptrain.log[140390] INFO Running MLP MD
2024-03-21 20:28:10 hpcnode82 mlptrain.log[140390] INFO Using 1 core(s) for MLP MD
2024-03-21 20:28:10 hpcnode82 mlptrain.log[140390] INFO Initialising initial velocities for 300.0 K
2024-03-21 20:28:11 hpcnode82 mlptrain.log[140395] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 20:28:11 hpcnode82 autode.log.log[140395] INFO Calculation is in the gas phase
2024-03-21 20:28:11 hpcnode82 autode.log.log[140395] INFO Running calculation tmp_orca
2024-03-21 20:28:11 hpcnode82 autode.log.log[140395] INFO Generating input file(s) for tmp_orca
2024-03-21 20:28:11 hpcnode82 autode.log.log[140395] INFO No calculations have been performed here yet
2024-03-21 20:28:11 hpcnode82 autode.log.log[140395] INFO Running tmp_orca.inp using orca
2024-03-21 20:28:11 hpcnode82 autode.log.log[140395] INFO Setting the availability of ORCA
2024-03-21 20:28:11 hpcnode82 autode.log.log[140395] INFO ORCA is available
2024-03-21 20:28:11 hpcnode82 autode.log.log[140395] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpbbo3_2d5
2024-03-21 20:28:11 hpcnode82 autode.log.log[140395] INFO Copying ['tmp_orca.inp']
2024-03-21 20:28:11 hpcnode82 autode.log.log[140395] INFO Function   ...running
2024-03-21 20:28:11 hpcnode82 mlptrain.log[140393] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 20:28:12 hpcnode82 mlptrain.log[140397] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 20:28:12 hpcnode82 autode.log.log[140397] INFO Calculation is in the gas phase
2024-03-21 20:28:12 hpcnode82 autode.log.log[140397] INFO Running calculation tmp_orca
2024-03-21 20:28:12 hpcnode82 autode.log.log[140397] INFO Generating input file(s) for tmp_orca
2024-03-21 20:28:12 hpcnode82 autode.log.log[140397] INFO No calculations have been performed here yet
2024-03-21 20:28:12 hpcnode82 autode.log.log[140397] INFO Running tmp_orca.inp using orca
2024-03-21 20:28:12 hpcnode82 autode.log.log[140397] INFO Setting the availability of ORCA
2024-03-21 20:28:12 hpcnode82 autode.log.log[140397] INFO ORCA is available
2024-03-21 20:28:12 hpcnode82 autode.log.log[140397] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpnwdimhv_
2024-03-21 20:28:12 hpcnode82 autode.log.log[140397] INFO Copying ['tmp_orca.inp']
2024-03-21 20:28:12 hpcnode82 autode.log.log[140397] INFO Function   ...running
2024-03-21 20:28:12 hpcnode82 mlptrain.log[140391] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 20:28:12 hpcnode82 autode.log.log[140391] INFO Calculation is in the gas phase
2024-03-21 20:28:12 hpcnode82 autode.log.log[140391] INFO Running calculation tmp_orca
2024-03-21 20:28:12 hpcnode82 autode.log.log[140391] INFO Generating input file(s) for tmp_orca
2024-03-21 20:28:12 hpcnode82 autode.log.log[140391] INFO No calculations have been performed here yet
2024-03-21 20:28:12 hpcnode82 autode.log.log[140391] INFO Running tmp_orca.inp using orca
2024-03-21 20:28:12 hpcnode82 autode.log.log[140391] INFO Setting the availability of ORCA
2024-03-21 20:28:12 hpcnode82 autode.log.log[140391] INFO ORCA is available
2024-03-21 20:28:12 hpcnode82 autode.log.log[140391] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpuvyasgph
2024-03-21 20:28:12 hpcnode82 autode.log.log[140391] INFO Copying ['tmp_orca.inp']
2024-03-21 20:28:12 hpcnode82 autode.log.log[140391] INFO Function   ...running
2024-03-21 20:28:13 hpcnode82 mlptrain.log[140399] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 20:28:13 hpcnode82 mlptrain.log[140390] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 20:28:19 hpcnode82 mlptrain.log[140396] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 20:28:21 hpcnode82 mlptrain.log[140392] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 20:28:21 hpcnode82 autode.log.log[140392] INFO Calculation is in the gas phase
2024-03-21 20:28:21 hpcnode82 autode.log.log[140392] INFO Running calculation tmp_orca
2024-03-21 20:28:21 hpcnode82 autode.log.log[140392] INFO Generating input file(s) for tmp_orca
2024-03-21 20:28:21 hpcnode82 autode.log.log[140392] INFO No calculations have been performed here yet
2024-03-21 20:28:21 hpcnode82 autode.log.log[140392] INFO Running tmp_orca.inp using orca
2024-03-21 20:28:21 hpcnode82 autode.log.log[140392] INFO Setting the availability of ORCA
2024-03-21 20:28:21 hpcnode82 autode.log.log[140392] INFO ORCA is available
2024-03-21 20:28:21 hpcnode82 autode.log.log[140392] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpjcxf83v0
2024-03-21 20:28:21 hpcnode82 autode.log.log[140392] INFO Copying ['tmp_orca.inp']
2024-03-21 20:28:21 hpcnode82 autode.log.log[140392] INFO Function   ...running
2024-03-21 20:28:22 hpcnode82 mlptrain.log[140396] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 20:28:22 hpcnode82 autode.log.log[140396] INFO Calculation is in the gas phase
2024-03-21 20:28:22 hpcnode82 autode.log.log[140396] INFO Running calculation tmp_orca
2024-03-21 20:28:22 hpcnode82 autode.log.log[140396] INFO Generating input file(s) for tmp_orca
2024-03-21 20:28:22 hpcnode82 autode.log.log[140396] INFO No calculations have been performed here yet
2024-03-21 20:28:22 hpcnode82 autode.log.log[140396] INFO Running tmp_orca.inp using orca
2024-03-21 20:28:22 hpcnode82 autode.log.log[140396] INFO Setting the availability of ORCA
2024-03-21 20:28:22 hpcnode82 autode.log.log[140396] INFO ORCA is available
2024-03-21 20:28:22 hpcnode82 autode.log.log[140396] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmphuzb1w9g
2024-03-21 20:28:22 hpcnode82 autode.log.log[140396] INFO Copying ['tmp_orca.inp']
2024-03-21 20:28:22 hpcnode82 autode.log.log[140396] INFO Function   ...running
2024-03-21 20:28:25 hpcnode82 mlptrain.log[140399] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 20:28:25 hpcnode82 autode.log.log[140399] INFO Calculation is in the gas phase
2024-03-21 20:28:25 hpcnode82 autode.log.log[140399] INFO Running calculation tmp_orca
2024-03-21 20:28:25 hpcnode82 autode.log.log[140399] INFO Generating input file(s) for tmp_orca
2024-03-21 20:28:25 hpcnode82 autode.log.log[140399] INFO No calculations have been performed here yet
2024-03-21 20:28:25 hpcnode82 autode.log.log[140399] INFO Running tmp_orca.inp using orca
2024-03-21 20:28:25 hpcnode82 autode.log.log[140399] INFO Setting the availability of ORCA
2024-03-21 20:28:25 hpcnode82 autode.log.log[140399] INFO ORCA is available
2024-03-21 20:28:25 hpcnode82 autode.log.log[140399] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp9g6xx7yn
2024-03-21 20:28:25 hpcnode82 autode.log.log[140399] INFO Copying ['tmp_orca.inp']
2024-03-21 20:28:25 hpcnode82 autode.log.log[140399] INFO Function   ...running
2024-03-21 20:28:39 hpcnode82 mlptrain.log[140393] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 20:28:39 hpcnode82 mlptrain.log[140390] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 20:28:48 hpcnode82 mlptrain.log[140393] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 20:28:48 hpcnode82 autode.log.log[140393] INFO Calculation is in the gas phase
2024-03-21 20:28:48 hpcnode82 autode.log.log[140393] INFO Running calculation tmp_orca
2024-03-21 20:28:48 hpcnode82 autode.log.log[140393] INFO Generating input file(s) for tmp_orca
2024-03-21 20:28:48 hpcnode82 autode.log.log[140393] INFO No calculations have been performed here yet
2024-03-21 20:28:48 hpcnode82 autode.log.log[140393] INFO Running tmp_orca.inp using orca
2024-03-21 20:28:48 hpcnode82 autode.log.log[140393] INFO Setting the availability of ORCA
2024-03-21 20:28:48 hpcnode82 autode.log.log[140393] INFO ORCA is available
2024-03-21 20:28:48 hpcnode82 autode.log.log[140393] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpgctyabgn
2024-03-21 20:28:48 hpcnode82 autode.log.log[140393] INFO Copying ['tmp_orca.inp']
2024-03-21 20:28:48 hpcnode82 autode.log.log[140393] INFO Function   ...running
2024-03-21 20:28:59 hpcnode82 mlptrain.log[140390] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 20:28:59 hpcnode82 autode.log.log[140390] INFO Calculation is in the gas phase
2024-03-21 20:28:59 hpcnode82 autode.log.log[140390] INFO Running calculation tmp_orca
2024-03-21 20:28:59 hpcnode82 autode.log.log[140390] INFO Generating input file(s) for tmp_orca
2024-03-21 20:28:59 hpcnode82 autode.log.log[140390] INFO No calculations have been performed here yet
2024-03-21 20:28:59 hpcnode82 autode.log.log[140390] INFO Running tmp_orca.inp using orca
2024-03-21 20:28:59 hpcnode82 autode.log.log[140390] INFO Setting the availability of ORCA
2024-03-21 20:28:59 hpcnode82 autode.log.log[140390] INFO ORCA is available
2024-03-21 20:28:59 hpcnode82 autode.log.log[140390] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp_bfcjx_d
2024-03-21 20:28:59 hpcnode82 autode.log.log[140390] INFO Copying ['tmp_orca.inp']
2024-03-21 20:28:59 hpcnode82 autode.log.log[140390] INFO Function   ...running
2024-03-21 21:16:16 hpcnode82 autode.log.log[140395] INFO            ...done
2024-03-21 21:16:16 hpcnode82 autode.log.log[140395] INFO Copying back tmp_orca.inp
2024-03-21 21:16:16 hpcnode82 autode.log.log[140395] INFO Copying back tmp_orca.out
2024-03-21 21:16:16 hpcnode82 autode.log.log[140395] INFO Copying back tmp_orca.xyz
2024-03-21 21:16:16 hpcnode82 autode.log.log[140395] INFO Removing temporary directory
2024-03-21 21:16:16 hpcnode82 autode.log.log[140395] INFO Keeping input files
2024-03-21 21:16:16 hpcnode82 autode.log.log[140395] INFO Setting output file lines
2024-03-21 21:16:16 hpcnode82 autode.log.log[140395] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 21:16:16 hpcnode82 autode.log.log[140395] INFO Getting gradients from tmp_orca.out
2024-03-21 21:16:16 hpcnode82 autode.log.log[140395] INFO Getting energy from tmp_orca.out
2024-03-21 21:16:16 hpcnode82 autode.log.log[140395] INFO Checking for tmp_orca.out normal termination
2024-03-21 21:16:16 hpcnode82 autode.log.log[140395] INFO orca terminated normally
2024-03-21 21:16:16 hpcnode82 autode.log.log[140395] INFO Getting atomic charges from tmp_orca.out
2024-03-21 21:16:51 hpcnode82 autode.log.log[140394] INFO            ...done
2024-03-21 21:16:51 hpcnode82 autode.log.log[140394] INFO Copying back tmp_orca.inp
2024-03-21 21:16:51 hpcnode82 autode.log.log[140394] INFO Copying back tmp_orca.out
2024-03-21 21:16:51 hpcnode82 autode.log.log[140394] INFO Copying back tmp_orca.xyz
2024-03-21 21:16:51 hpcnode82 autode.log.log[140394] INFO Removing temporary directory
2024-03-21 21:16:51 hpcnode82 autode.log.log[140394] INFO Keeping input files
2024-03-21 21:16:51 hpcnode82 autode.log.log[140394] INFO Setting output file lines
2024-03-21 21:16:51 hpcnode82 autode.log.log[140394] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 21:16:51 hpcnode82 autode.log.log[140394] INFO Getting gradients from tmp_orca.out
2024-03-21 21:16:51 hpcnode82 autode.log.log[140394] INFO Getting energy from tmp_orca.out
2024-03-21 21:16:51 hpcnode82 autode.log.log[140394] INFO Checking for tmp_orca.out normal termination
2024-03-21 21:16:51 hpcnode82 autode.log.log[140394] INFO orca terminated normally
2024-03-21 21:16:51 hpcnode82 autode.log.log[140394] INFO Getting atomic charges from tmp_orca.out
2024-03-21 21:16:53 hpcnode82 autode.log.log[140397] INFO            ...done
2024-03-21 21:16:53 hpcnode82 autode.log.log[140397] INFO Copying back tmp_orca.inp
2024-03-21 21:16:53 hpcnode82 autode.log.log[140397] INFO Copying back tmp_orca.out
2024-03-21 21:16:53 hpcnode82 autode.log.log[140397] INFO Copying back tmp_orca.xyz
2024-03-21 21:16:53 hpcnode82 autode.log.log[140397] INFO Removing temporary directory
2024-03-21 21:16:53 hpcnode82 autode.log.log[140397] INFO Keeping input files
2024-03-21 21:16:53 hpcnode82 autode.log.log[140397] INFO Setting output file lines
2024-03-21 21:16:53 hpcnode82 autode.log.log[140397] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 21:16:53 hpcnode82 autode.log.log[140397] INFO Getting gradients from tmp_orca.out
2024-03-21 21:16:53 hpcnode82 autode.log.log[140397] INFO Getting energy from tmp_orca.out
2024-03-21 21:16:53 hpcnode82 autode.log.log[140397] INFO Checking for tmp_orca.out normal termination
2024-03-21 21:16:53 hpcnode82 autode.log.log[140397] INFO orca terminated normally
2024-03-21 21:16:53 hpcnode82 autode.log.log[140397] INFO Getting atomic charges from tmp_orca.out
2024-03-21 21:17:30 hpcnode82 autode.log.log[140398] INFO            ...done
2024-03-21 21:17:30 hpcnode82 autode.log.log[140398] INFO Copying back tmp_orca.inp
2024-03-21 21:17:30 hpcnode82 autode.log.log[140398] INFO Copying back tmp_orca.out
2024-03-21 21:17:30 hpcnode82 autode.log.log[140398] INFO Copying back tmp_orca.xyz
2024-03-21 21:17:30 hpcnode82 autode.log.log[140398] INFO Removing temporary directory
2024-03-21 21:17:30 hpcnode82 autode.log.log[140398] INFO Keeping input files
2024-03-21 21:17:30 hpcnode82 autode.log.log[140398] INFO Setting output file lines
2024-03-21 21:17:30 hpcnode82 autode.log.log[140398] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 21:17:30 hpcnode82 autode.log.log[140398] INFO Getting gradients from tmp_orca.out
2024-03-21 21:17:30 hpcnode82 autode.log.log[140398] INFO Getting energy from tmp_orca.out
2024-03-21 21:17:30 hpcnode82 autode.log.log[140398] INFO Checking for tmp_orca.out normal termination
2024-03-21 21:17:30 hpcnode82 autode.log.log[140398] INFO orca terminated normally
2024-03-21 21:17:30 hpcnode82 autode.log.log[140398] INFO Getting atomic charges from tmp_orca.out
2024-03-21 21:17:37 hpcnode82 autode.log.log[140396] INFO            ...done
2024-03-21 21:17:37 hpcnode82 autode.log.log[140396] INFO Copying back tmp_orca.inp
2024-03-21 21:17:37 hpcnode82 autode.log.log[140396] INFO Copying back tmp_orca.out
2024-03-21 21:17:37 hpcnode82 autode.log.log[140396] INFO Copying back tmp_orca.xyz
2024-03-21 21:17:37 hpcnode82 autode.log.log[140396] INFO Removing temporary directory
2024-03-21 21:17:37 hpcnode82 autode.log.log[140396] INFO Keeping input files
2024-03-21 21:17:37 hpcnode82 autode.log.log[140396] INFO Setting output file lines
2024-03-21 21:17:37 hpcnode82 autode.log.log[140396] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 21:17:37 hpcnode82 autode.log.log[140396] INFO Getting gradients from tmp_orca.out
2024-03-21 21:17:37 hpcnode82 autode.log.log[140396] INFO Getting energy from tmp_orca.out
2024-03-21 21:17:37 hpcnode82 autode.log.log[140396] INFO Checking for tmp_orca.out normal termination
2024-03-21 21:17:37 hpcnode82 autode.log.log[140396] INFO orca terminated normally
2024-03-21 21:17:37 hpcnode82 autode.log.log[140396] INFO Getting atomic charges from tmp_orca.out
2024-03-21 21:18:00 hpcnode82 autode.log.log[140399] INFO            ...done
2024-03-21 21:18:00 hpcnode82 autode.log.log[140399] INFO Copying back tmp_orca.inp
2024-03-21 21:18:00 hpcnode82 autode.log.log[140399] INFO Copying back tmp_orca.out
2024-03-21 21:18:00 hpcnode82 autode.log.log[140399] INFO Copying back tmp_orca.xyz
2024-03-21 21:18:00 hpcnode82 autode.log.log[140399] INFO Removing temporary directory
2024-03-21 21:18:00 hpcnode82 autode.log.log[140399] INFO Keeping input files
2024-03-21 21:18:00 hpcnode82 autode.log.log[140399] INFO Setting output file lines
2024-03-21 21:18:00 hpcnode82 autode.log.log[140399] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 21:18:00 hpcnode82 autode.log.log[140399] INFO Getting gradients from tmp_orca.out
2024-03-21 21:18:00 hpcnode82 autode.log.log[140399] INFO Getting energy from tmp_orca.out
2024-03-21 21:18:00 hpcnode82 autode.log.log[140399] INFO Checking for tmp_orca.out normal termination
2024-03-21 21:18:00 hpcnode82 autode.log.log[140399] INFO orca terminated normally
2024-03-21 21:18:00 hpcnode82 autode.log.log[140399] INFO Getting atomic charges from tmp_orca.out
2024-03-21 21:18:00 hpcnode82 autode.log.log[140393] INFO            ...done
2024-03-21 21:18:00 hpcnode82 autode.log.log[140393] INFO Copying back tmp_orca.inp
2024-03-21 21:18:00 hpcnode82 autode.log.log[140393] INFO Copying back tmp_orca.out
2024-03-21 21:18:00 hpcnode82 autode.log.log[140393] INFO Copying back tmp_orca.xyz
2024-03-21 21:18:00 hpcnode82 autode.log.log[140393] INFO Removing temporary directory
2024-03-21 21:18:00 hpcnode82 autode.log.log[140393] INFO Keeping input files
2024-03-21 21:18:00 hpcnode82 autode.log.log[140393] INFO Setting output file lines
2024-03-21 21:18:00 hpcnode82 autode.log.log[140393] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 21:18:00 hpcnode82 autode.log.log[140393] INFO Getting gradients from tmp_orca.out
2024-03-21 21:18:00 hpcnode82 autode.log.log[140393] INFO Getting energy from tmp_orca.out
2024-03-21 21:18:00 hpcnode82 autode.log.log[140393] INFO Checking for tmp_orca.out normal termination
2024-03-21 21:18:00 hpcnode82 autode.log.log[140393] INFO orca terminated normally
2024-03-21 21:18:00 hpcnode82 autode.log.log[140393] INFO Getting atomic charges from tmp_orca.out
2024-03-21 21:18:04 hpcnode82 autode.log.log[140391] INFO            ...done
2024-03-21 21:18:04 hpcnode82 autode.log.log[140391] INFO Copying back tmp_orca.inp
2024-03-21 21:18:04 hpcnode82 autode.log.log[140391] INFO Copying back tmp_orca.out
2024-03-21 21:18:04 hpcnode82 autode.log.log[140391] INFO Copying back tmp_orca.xyz
2024-03-21 21:18:04 hpcnode82 autode.log.log[140391] INFO Removing temporary directory
2024-03-21 21:18:04 hpcnode82 autode.log.log[140391] INFO Keeping input files
2024-03-21 21:18:04 hpcnode82 autode.log.log[140391] INFO Setting output file lines
2024-03-21 21:18:04 hpcnode82 autode.log.log[140391] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 21:18:04 hpcnode82 autode.log.log[140391] INFO Getting gradients from tmp_orca.out
2024-03-21 21:18:04 hpcnode82 autode.log.log[140391] INFO Getting energy from tmp_orca.out
2024-03-21 21:18:04 hpcnode82 autode.log.log[140391] INFO Checking for tmp_orca.out normal termination
2024-03-21 21:18:04 hpcnode82 autode.log.log[140391] INFO orca terminated normally
2024-03-21 21:18:04 hpcnode82 autode.log.log[140391] INFO Getting atomic charges from tmp_orca.out
2024-03-21 21:18:38 hpcnode82 autode.log.log[140392] INFO            ...done
2024-03-21 21:18:38 hpcnode82 autode.log.log[140392] INFO Copying back tmp_orca.inp
2024-03-21 21:18:38 hpcnode82 autode.log.log[140392] INFO Copying back tmp_orca.out
2024-03-21 21:18:38 hpcnode82 autode.log.log[140392] INFO Copying back tmp_orca.xyz
2024-03-21 21:18:38 hpcnode82 autode.log.log[140392] INFO Removing temporary directory
2024-03-21 21:18:38 hpcnode82 autode.log.log[140392] INFO Keeping input files
2024-03-21 21:18:38 hpcnode82 autode.log.log[140392] INFO Setting output file lines
2024-03-21 21:18:38 hpcnode82 autode.log.log[140392] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 21:18:38 hpcnode82 autode.log.log[140392] INFO Getting gradients from tmp_orca.out
2024-03-21 21:18:38 hpcnode82 autode.log.log[140392] INFO Getting energy from tmp_orca.out
2024-03-21 21:18:38 hpcnode82 autode.log.log[140392] INFO Checking for tmp_orca.out normal termination
2024-03-21 21:18:38 hpcnode82 autode.log.log[140392] INFO orca terminated normally
2024-03-21 21:18:38 hpcnode82 autode.log.log[140392] INFO Getting atomic charges from tmp_orca.out
2024-03-21 21:18:53 hpcnode82 autode.log.log[140390] INFO            ...done
2024-03-21 21:18:53 hpcnode82 autode.log.log[140390] INFO Copying back tmp_orca.inp
2024-03-21 21:18:53 hpcnode82 autode.log.log[140390] INFO Copying back tmp_orca.out
2024-03-21 21:18:53 hpcnode82 autode.log.log[140390] INFO Copying back tmp_orca.xyz
2024-03-21 21:18:53 hpcnode82 autode.log.log[140390] INFO Removing temporary directory
2024-03-21 21:18:53 hpcnode82 autode.log.log[140390] INFO Keeping input files
2024-03-21 21:18:53 hpcnode82 autode.log.log[140390] INFO Setting output file lines
2024-03-21 21:18:53 hpcnode82 autode.log.log[140390] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 21:18:53 hpcnode82 autode.log.log[140390] INFO Getting gradients from tmp_orca.out
2024-03-21 21:18:53 hpcnode82 autode.log.log[140390] INFO Getting energy from tmp_orca.out
2024-03-21 21:18:53 hpcnode82 autode.log.log[140390] INFO Checking for tmp_orca.out normal termination
2024-03-21 21:18:53 hpcnode82 autode.log.log[140390] INFO orca terminated normally
2024-03-21 21:18:53 hpcnode82 autode.log.log[140390] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-21 21:18:54 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-21 21:18:54 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-21 21:18:54 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-21 21:18:54 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-21 21:18:54 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *60* training data
2024-03-21 21:21:58 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 3.1 m
2024-03-21 21:21:58 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145458] INFO Running an extra 498.0 fs of MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145458] INFO Running MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145458] INFO Using 1 core(s) for MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145458] INFO Initialising initial velocities for 300.0 K
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145459] INFO Running an extra 498.0 fs of MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145459] INFO Running MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145459] INFO Using 1 core(s) for MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145459] INFO Initialising initial velocities for 300.0 K
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145463] INFO Running an extra 498.0 fs of MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145463] INFO Running MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145463] INFO Using 1 core(s) for MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145463] INFO Initialising initial velocities for 300.0 K
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145460] INFO Running an extra 498.0 fs of MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145460] INFO Running MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145460] INFO Using 1 core(s) for MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145460] INFO Initialising initial velocities for 300.0 K
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145461] INFO Running an extra 498.0 fs of MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145461] INFO Running MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145461] INFO Using 1 core(s) for MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145461] INFO Initialising initial velocities for 300.0 K
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145456] INFO Running an extra 498.0 fs of MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145456] INFO Running MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145456] INFO Using 1 core(s) for MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145456] INFO Initialising initial velocities for 300.0 K
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145454] INFO Running an extra 498.0 fs of MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145454] INFO Running MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145454] INFO Using 1 core(s) for MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145454] INFO Initialising initial velocities for 300.0 K
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145455] INFO Running an extra 498.0 fs of MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145455] INFO Running MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145455] INFO Using 1 core(s) for MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145455] INFO Initialising initial velocities for 300.0 K
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145462] INFO Running an extra 498.0 fs of MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145462] INFO Running MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145462] INFO Using 1 core(s) for MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145462] INFO Initialising initial velocities for 300.0 K
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145457] INFO Running an extra 498.0 fs of MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145457] INFO Running MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145457] INFO Using 1 core(s) for MLP MD
2024-03-21 21:22:01 hpcnode82 mlptrain.log[145457] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-21 21:25:34 hpcnode82 mlptrain.log[145460] INFO Running 1000 steps with a timestep of 0.5 fs
2024-03-21 21:25:34 hpcnode82 mlptrain.log[145462] INFO Running 1000 steps with a timestep of 0.5 fs
2024-03-21 21:25:35 hpcnode82 mlptrain.log[145455] INFO Running 1000 steps with a timestep of 0.5 fs
2024-03-21 21:25:35 hpcnode82 mlptrain.log[145459] INFO Running 1000 steps with a timestep of 0.5 fs
2024-03-21 21:25:35 hpcnode82 mlptrain.log[145454] INFO Running 1000 steps with a timestep of 0.5 fs
2024-03-21 21:25:36 hpcnode82 mlptrain.log[145458] INFO Running 1000 steps with a timestep of 0.5 fs
2024-03-21 21:25:36 hpcnode82 mlptrain.log[145457] INFO Running 1000 steps with a timestep of 0.5 fs
2024-03-21 21:25:37 hpcnode82 mlptrain.log[145456] INFO Running 1000 steps with a timestep of 0.5 fs
2024-03-21 21:25:44 hpcnode82 mlptrain.log[145461] INFO Running 1000 steps with a timestep of 0.5 fs
2024-03-21 21:25:45 hpcnode82 mlptrain.log[145463] INFO Running 1000 steps with a timestep of 0.5 fs
2024-03-21 21:26:17 hpcnode82 mlptrain.log[145459] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 21:26:18 hpcnode82 mlptrain.log[145462] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 21:26:18 hpcnode82 autode.log.log[145462] INFO Calculation is in the gas phase
2024-03-21 21:26:18 hpcnode82 autode.log.log[145462] INFO Running calculation tmp_orca
2024-03-21 21:26:18 hpcnode82 autode.log.log[145462] INFO Generating input file(s) for tmp_orca
2024-03-21 21:26:18 hpcnode82 autode.log.log[145462] INFO No calculations have been performed here yet
2024-03-21 21:26:18 hpcnode82 autode.log.log[145462] INFO Running tmp_orca.inp using orca
2024-03-21 21:26:18 hpcnode82 autode.log.log[145462] INFO Setting the availability of ORCA
2024-03-21 21:26:18 hpcnode82 autode.log.log[145462] INFO ORCA is available
2024-03-21 21:26:18 hpcnode82 autode.log.log[145462] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpayrh424s
2024-03-21 21:26:18 hpcnode82 autode.log.log[145462] INFO Copying ['tmp_orca.inp']
2024-03-21 21:26:18 hpcnode82 autode.log.log[145462] INFO Function   ...running
2024-03-21 21:26:19 hpcnode82 mlptrain.log[145454] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 21:26:19 hpcnode82 mlptrain.log[145456] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 21:26:20 hpcnode82 mlptrain.log[145457] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 21:26:20 hpcnode82 mlptrain.log[145455] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 21:26:20 hpcnode82 mlptrain.log[145460] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 21:26:21 hpcnode82 mlptrain.log[145458] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 21:26:27 hpcnode82 mlptrain.log[145461] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 21:26:29 hpcnode82 mlptrain.log[145454] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 21:26:29 hpcnode82 autode.log.log[145454] INFO Calculation is in the gas phase
2024-03-21 21:26:29 hpcnode82 autode.log.log[145454] INFO Running calculation tmp_orca
2024-03-21 21:26:29 hpcnode82 autode.log.log[145454] INFO Generating input file(s) for tmp_orca
2024-03-21 21:26:29 hpcnode82 autode.log.log[145454] INFO No calculations have been performed here yet
2024-03-21 21:26:29 hpcnode82 autode.log.log[145454] INFO Running tmp_orca.inp using orca
2024-03-21 21:26:29 hpcnode82 autode.log.log[145454] INFO Setting the availability of ORCA
2024-03-21 21:26:29 hpcnode82 autode.log.log[145454] INFO ORCA is available
2024-03-21 21:26:29 hpcnode82 autode.log.log[145454] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpjzqv0k9b
2024-03-21 21:26:29 hpcnode82 autode.log.log[145454] INFO Copying ['tmp_orca.inp']
2024-03-21 21:26:29 hpcnode82 autode.log.log[145454] INFO Function   ...running
2024-03-21 21:26:29 hpcnode82 mlptrain.log[145463] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 21:26:29 hpcnode82 mlptrain.log[145455] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 21:26:29 hpcnode82 autode.log.log[145455] INFO Calculation is in the gas phase
2024-03-21 21:26:29 hpcnode82 autode.log.log[145455] INFO Running calculation tmp_orca
2024-03-21 21:26:29 hpcnode82 autode.log.log[145455] INFO Generating input file(s) for tmp_orca
2024-03-21 21:26:29 hpcnode82 autode.log.log[145455] INFO No calculations have been performed here yet
2024-03-21 21:26:29 hpcnode82 autode.log.log[145455] INFO Running tmp_orca.inp using orca
2024-03-21 21:26:29 hpcnode82 autode.log.log[145455] INFO Setting the availability of ORCA
2024-03-21 21:26:29 hpcnode82 autode.log.log[145455] INFO ORCA is available
2024-03-21 21:26:29 hpcnode82 autode.log.log[145455] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp3vjv9b6i
2024-03-21 21:26:29 hpcnode82 autode.log.log[145455] INFO Copying ['tmp_orca.inp']
2024-03-21 21:26:29 hpcnode82 autode.log.log[145455] INFO Function   ...running
2024-03-21 21:26:31 hpcnode82 mlptrain.log[145460] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 21:26:31 hpcnode82 autode.log.log[145460] INFO Calculation is in the gas phase
2024-03-21 21:26:31 hpcnode82 autode.log.log[145460] INFO Running calculation tmp_orca
2024-03-21 21:26:31 hpcnode82 autode.log.log[145460] INFO Generating input file(s) for tmp_orca
2024-03-21 21:26:31 hpcnode82 autode.log.log[145460] INFO No calculations have been performed here yet
2024-03-21 21:26:31 hpcnode82 autode.log.log[145460] INFO Running tmp_orca.inp using orca
2024-03-21 21:26:31 hpcnode82 autode.log.log[145460] INFO Setting the availability of ORCA
2024-03-21 21:26:31 hpcnode82 autode.log.log[145460] INFO ORCA is available
2024-03-21 21:26:31 hpcnode82 autode.log.log[145460] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp6klvj7xv
2024-03-21 21:26:31 hpcnode82 autode.log.log[145460] INFO Copying ['tmp_orca.inp']
2024-03-21 21:26:31 hpcnode82 autode.log.log[145460] INFO Function   ...running
2024-03-21 21:26:38 hpcnode82 mlptrain.log[145459] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 21:26:38 hpcnode82 autode.log.log[145459] INFO Calculation is in the gas phase
2024-03-21 21:26:38 hpcnode82 autode.log.log[145459] INFO Running calculation tmp_orca
2024-03-21 21:26:38 hpcnode82 autode.log.log[145459] INFO Generating input file(s) for tmp_orca
2024-03-21 21:26:38 hpcnode82 autode.log.log[145459] INFO No calculations have been performed here yet
2024-03-21 21:26:38 hpcnode82 autode.log.log[145459] INFO Running tmp_orca.inp using orca
2024-03-21 21:26:38 hpcnode82 autode.log.log[145459] INFO Setting the availability of ORCA
2024-03-21 21:26:38 hpcnode82 autode.log.log[145459] INFO ORCA is available
2024-03-21 21:26:38 hpcnode82 autode.log.log[145459] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpe1jfifky
2024-03-21 21:26:38 hpcnode82 autode.log.log[145459] INFO Copying ['tmp_orca.inp']
2024-03-21 21:26:38 hpcnode82 autode.log.log[145459] INFO Function   ...running
2024-03-21 21:26:39 hpcnode82 mlptrain.log[145458] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 21:26:39 hpcnode82 autode.log.log[145458] INFO Calculation is in the gas phase
2024-03-21 21:26:39 hpcnode82 autode.log.log[145458] INFO Running calculation tmp_orca
2024-03-21 21:26:39 hpcnode82 autode.log.log[145458] INFO Generating input file(s) for tmp_orca
2024-03-21 21:26:39 hpcnode82 autode.log.log[145458] INFO No calculations have been performed here yet
2024-03-21 21:26:39 hpcnode82 autode.log.log[145458] INFO Running tmp_orca.inp using orca
2024-03-21 21:26:39 hpcnode82 autode.log.log[145458] INFO Setting the availability of ORCA
2024-03-21 21:26:39 hpcnode82 autode.log.log[145458] INFO ORCA is available
2024-03-21 21:26:39 hpcnode82 autode.log.log[145458] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpl4oztaar
2024-03-21 21:26:39 hpcnode82 autode.log.log[145458] INFO Copying ['tmp_orca.inp']
2024-03-21 21:26:39 hpcnode82 autode.log.log[145458] INFO Function   ...running
2024-03-21 21:26:40 hpcnode82 mlptrain.log[145457] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 21:26:40 hpcnode82 autode.log.log[145457] INFO Calculation is in the gas phase
2024-03-21 21:26:40 hpcnode82 autode.log.log[145457] INFO Running calculation tmp_orca
2024-03-21 21:26:40 hpcnode82 autode.log.log[145457] INFO Generating input file(s) for tmp_orca
2024-03-21 21:26:40 hpcnode82 autode.log.log[145457] INFO No calculations have been performed here yet
2024-03-21 21:26:40 hpcnode82 autode.log.log[145457] INFO Running tmp_orca.inp using orca
2024-03-21 21:26:40 hpcnode82 autode.log.log[145457] INFO Setting the availability of ORCA
2024-03-21 21:26:40 hpcnode82 autode.log.log[145457] INFO ORCA is available
2024-03-21 21:26:40 hpcnode82 autode.log.log[145457] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmppaozu1ql
2024-03-21 21:26:40 hpcnode82 autode.log.log[145457] INFO Copying ['tmp_orca.inp']
2024-03-21 21:26:40 hpcnode82 autode.log.log[145457] INFO Function   ...running
2024-03-21 21:26:48 hpcnode82 mlptrain.log[145461] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 21:26:48 hpcnode82 autode.log.log[145461] INFO Calculation is in the gas phase
2024-03-21 21:26:48 hpcnode82 autode.log.log[145461] INFO Running calculation tmp_orca
2024-03-21 21:26:48 hpcnode82 autode.log.log[145461] INFO Generating input file(s) for tmp_orca
2024-03-21 21:26:48 hpcnode82 autode.log.log[145461] INFO No calculations have been performed here yet
2024-03-21 21:26:48 hpcnode82 autode.log.log[145461] INFO Running tmp_orca.inp using orca
2024-03-21 21:26:48 hpcnode82 autode.log.log[145461] INFO Setting the availability of ORCA
2024-03-21 21:26:48 hpcnode82 autode.log.log[145461] INFO ORCA is available
2024-03-21 21:26:48 hpcnode82 autode.log.log[145461] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpp5q2gktm
2024-03-21 21:26:48 hpcnode82 autode.log.log[145461] INFO Copying ['tmp_orca.inp']
2024-03-21 21:26:48 hpcnode82 autode.log.log[145461] INFO Function   ...running
2024-03-21 21:26:49 hpcnode82 mlptrain.log[145463] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 21:26:49 hpcnode82 autode.log.log[145463] INFO Calculation is in the gas phase
2024-03-21 21:26:49 hpcnode82 autode.log.log[145463] INFO Running calculation tmp_orca
2024-03-21 21:26:49 hpcnode82 autode.log.log[145463] INFO Generating input file(s) for tmp_orca
2024-03-21 21:26:49 hpcnode82 autode.log.log[145463] INFO No calculations have been performed here yet
2024-03-21 21:26:49 hpcnode82 autode.log.log[145463] INFO Running tmp_orca.inp using orca
2024-03-21 21:26:49 hpcnode82 autode.log.log[145463] INFO Setting the availability of ORCA
2024-03-21 21:26:49 hpcnode82 autode.log.log[145463] INFO ORCA is available
2024-03-21 21:26:49 hpcnode82 autode.log.log[145463] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpeq9i8skc
2024-03-21 21:26:49 hpcnode82 autode.log.log[145463] INFO Copying ['tmp_orca.inp']
2024-03-21 21:26:49 hpcnode82 autode.log.log[145463] INFO Function   ...running
2024-03-21 21:26:58 hpcnode82 mlptrain.log[145456] ERROR Failed to backtrack to a suitable configuration
2024-03-21 22:12:16 hpcnode82 autode.log.log[145454] INFO            ...done
2024-03-21 22:12:16 hpcnode82 autode.log.log[145454] INFO Copying back tmp_orca.inp
2024-03-21 22:12:16 hpcnode82 autode.log.log[145454] INFO Copying back tmp_orca.out
2024-03-21 22:12:16 hpcnode82 autode.log.log[145454] INFO Copying back tmp_orca.xyz
2024-03-21 22:12:16 hpcnode82 autode.log.log[145454] INFO Removing temporary directory
2024-03-21 22:12:16 hpcnode82 autode.log.log[145454] INFO Keeping input files
2024-03-21 22:12:16 hpcnode82 autode.log.log[145454] INFO Setting output file lines
2024-03-21 22:12:16 hpcnode82 autode.log.log[145454] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 22:12:16 hpcnode82 autode.log.log[145454] INFO Getting gradients from tmp_orca.out
2024-03-21 22:12:16 hpcnode82 autode.log.log[145454] INFO Getting energy from tmp_orca.out
2024-03-21 22:12:16 hpcnode82 autode.log.log[145454] INFO Checking for tmp_orca.out normal termination
2024-03-21 22:12:16 hpcnode82 autode.log.log[145454] INFO orca terminated normally
2024-03-21 22:12:16 hpcnode82 autode.log.log[145454] INFO Getting atomic charges from tmp_orca.out
2024-03-21 22:12:33 hpcnode82 autode.log.log[145458] INFO            ...done
2024-03-21 22:12:33 hpcnode82 autode.log.log[145458] INFO Copying back tmp_orca.inp
2024-03-21 22:12:33 hpcnode82 autode.log.log[145458] INFO Copying back tmp_orca.out
2024-03-21 22:12:33 hpcnode82 autode.log.log[145458] INFO Copying back tmp_orca.xyz
2024-03-21 22:12:33 hpcnode82 autode.log.log[145458] INFO Removing temporary directory
2024-03-21 22:12:33 hpcnode82 autode.log.log[145458] INFO Keeping input files
2024-03-21 22:12:33 hpcnode82 autode.log.log[145458] INFO Setting output file lines
2024-03-21 22:12:33 hpcnode82 autode.log.log[145458] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 22:12:33 hpcnode82 autode.log.log[145458] INFO Getting gradients from tmp_orca.out
2024-03-21 22:12:33 hpcnode82 autode.log.log[145458] INFO Getting energy from tmp_orca.out
2024-03-21 22:12:33 hpcnode82 autode.log.log[145458] INFO Checking for tmp_orca.out normal termination
2024-03-21 22:12:33 hpcnode82 autode.log.log[145458] INFO orca terminated normally
2024-03-21 22:12:33 hpcnode82 autode.log.log[145458] INFO Getting atomic charges from tmp_orca.out
2024-03-21 22:13:01 hpcnode82 autode.log.log[145459] INFO            ...done
2024-03-21 22:13:01 hpcnode82 autode.log.log[145459] INFO Copying back tmp_orca.inp
2024-03-21 22:13:01 hpcnode82 autode.log.log[145459] INFO Copying back tmp_orca.out
2024-03-21 22:13:01 hpcnode82 autode.log.log[145459] INFO Copying back tmp_orca.xyz
2024-03-21 22:13:01 hpcnode82 autode.log.log[145459] INFO Removing temporary directory
2024-03-21 22:13:01 hpcnode82 autode.log.log[145459] INFO Keeping input files
2024-03-21 22:13:01 hpcnode82 autode.log.log[145459] INFO Setting output file lines
2024-03-21 22:13:01 hpcnode82 autode.log.log[145459] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 22:13:01 hpcnode82 autode.log.log[145459] INFO Getting gradients from tmp_orca.out
2024-03-21 22:13:01 hpcnode82 autode.log.log[145459] INFO Getting energy from tmp_orca.out
2024-03-21 22:13:01 hpcnode82 autode.log.log[145459] INFO Checking for tmp_orca.out normal termination
2024-03-21 22:13:01 hpcnode82 autode.log.log[145459] INFO orca terminated normally
2024-03-21 22:13:01 hpcnode82 autode.log.log[145459] INFO Getting atomic charges from tmp_orca.out
2024-03-21 22:13:04 hpcnode82 autode.log.log[145457] INFO            ...done
2024-03-21 22:13:04 hpcnode82 autode.log.log[145457] INFO Copying back tmp_orca.inp
2024-03-21 22:13:04 hpcnode82 autode.log.log[145457] INFO Copying back tmp_orca.out
2024-03-21 22:13:04 hpcnode82 autode.log.log[145457] INFO Copying back tmp_orca.xyz
2024-03-21 22:13:04 hpcnode82 autode.log.log[145457] INFO Removing temporary directory
2024-03-21 22:13:04 hpcnode82 autode.log.log[145457] INFO Keeping input files
2024-03-21 22:13:04 hpcnode82 autode.log.log[145457] INFO Setting output file lines
2024-03-21 22:13:04 hpcnode82 autode.log.log[145457] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 22:13:04 hpcnode82 autode.log.log[145457] INFO Getting gradients from tmp_orca.out
2024-03-21 22:13:04 hpcnode82 autode.log.log[145457] INFO Getting energy from tmp_orca.out
2024-03-21 22:13:04 hpcnode82 autode.log.log[145457] INFO Checking for tmp_orca.out normal termination
2024-03-21 22:13:04 hpcnode82 autode.log.log[145457] INFO orca terminated normally
2024-03-21 22:13:04 hpcnode82 autode.log.log[145457] INFO Getting atomic charges from tmp_orca.out
2024-03-21 22:13:05 hpcnode82 autode.log.log[145461] INFO            ...done
2024-03-21 22:13:05 hpcnode82 autode.log.log[145461] INFO Copying back tmp_orca.inp
2024-03-21 22:13:05 hpcnode82 autode.log.log[145461] INFO Copying back tmp_orca.out
2024-03-21 22:13:05 hpcnode82 autode.log.log[145461] INFO Copying back tmp_orca.xyz
2024-03-21 22:13:05 hpcnode82 autode.log.log[145461] INFO Removing temporary directory
2024-03-21 22:13:05 hpcnode82 autode.log.log[145461] INFO Keeping input files
2024-03-21 22:13:05 hpcnode82 autode.log.log[145461] INFO Setting output file lines
2024-03-21 22:13:05 hpcnode82 autode.log.log[145461] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 22:13:05 hpcnode82 autode.log.log[145461] INFO Getting gradients from tmp_orca.out
2024-03-21 22:13:05 hpcnode82 autode.log.log[145461] INFO Getting energy from tmp_orca.out
2024-03-21 22:13:05 hpcnode82 autode.log.log[145461] INFO Checking for tmp_orca.out normal termination
2024-03-21 22:13:05 hpcnode82 autode.log.log[145461] INFO orca terminated normally
2024-03-21 22:13:05 hpcnode82 autode.log.log[145461] INFO Getting atomic charges from tmp_orca.out
2024-03-21 22:13:19 hpcnode82 autode.log.log[145455] INFO            ...done
2024-03-21 22:13:19 hpcnode82 autode.log.log[145455] INFO Copying back tmp_orca.inp
2024-03-21 22:13:19 hpcnode82 autode.log.log[145455] INFO Copying back tmp_orca.out
2024-03-21 22:13:19 hpcnode82 autode.log.log[145455] INFO Copying back tmp_orca.xyz
2024-03-21 22:13:19 hpcnode82 autode.log.log[145455] INFO Removing temporary directory
2024-03-21 22:13:19 hpcnode82 autode.log.log[145455] INFO Keeping input files
2024-03-21 22:13:19 hpcnode82 autode.log.log[145455] INFO Setting output file lines
2024-03-21 22:13:19 hpcnode82 autode.log.log[145455] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 22:13:19 hpcnode82 autode.log.log[145455] INFO Getting gradients from tmp_orca.out
2024-03-21 22:13:19 hpcnode82 autode.log.log[145455] INFO Getting energy from tmp_orca.out
2024-03-21 22:13:19 hpcnode82 autode.log.log[145455] INFO Checking for tmp_orca.out normal termination
2024-03-21 22:13:19 hpcnode82 autode.log.log[145455] INFO orca terminated normally
2024-03-21 22:13:19 hpcnode82 autode.log.log[145455] INFO Getting atomic charges from tmp_orca.out
2024-03-21 22:15:12 hpcnode82 autode.log.log[145463] INFO            ...done
2024-03-21 22:15:12 hpcnode82 autode.log.log[145463] INFO Copying back tmp_orca.inp
2024-03-21 22:15:12 hpcnode82 autode.log.log[145463] INFO Copying back tmp_orca.out
2024-03-21 22:15:12 hpcnode82 autode.log.log[145463] INFO Copying back tmp_orca.xyz
2024-03-21 22:15:12 hpcnode82 autode.log.log[145463] INFO Removing temporary directory
2024-03-21 22:15:12 hpcnode82 autode.log.log[145463] INFO Keeping input files
2024-03-21 22:15:12 hpcnode82 autode.log.log[145463] INFO Setting output file lines
2024-03-21 22:15:12 hpcnode82 autode.log.log[145463] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 22:15:12 hpcnode82 autode.log.log[145463] INFO Getting gradients from tmp_orca.out
2024-03-21 22:15:12 hpcnode82 autode.log.log[145463] INFO Getting energy from tmp_orca.out
2024-03-21 22:15:12 hpcnode82 autode.log.log[145463] INFO Checking for tmp_orca.out normal termination
2024-03-21 22:15:12 hpcnode82 autode.log.log[145463] INFO orca terminated normally
2024-03-21 22:15:12 hpcnode82 autode.log.log[145463] INFO Getting atomic charges from tmp_orca.out
2024-03-21 22:16:04 hpcnode82 autode.log.log[145462] INFO            ...done
2024-03-21 22:16:04 hpcnode82 autode.log.log[145462] INFO Copying back tmp_orca.inp
2024-03-21 22:16:04 hpcnode82 autode.log.log[145462] INFO Copying back tmp_orca.out
2024-03-21 22:16:04 hpcnode82 autode.log.log[145462] INFO Copying back tmp_orca.xyz
2024-03-21 22:16:04 hpcnode82 autode.log.log[145462] INFO Removing temporary directory
2024-03-21 22:16:04 hpcnode82 autode.log.log[145462] INFO Keeping input files
2024-03-21 22:16:04 hpcnode82 autode.log.log[145462] INFO Setting output file lines
2024-03-21 22:16:04 hpcnode82 autode.log.log[145462] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 22:16:04 hpcnode82 autode.log.log[145462] INFO Getting gradients from tmp_orca.out
2024-03-21 22:16:04 hpcnode82 autode.log.log[145462] INFO Getting energy from tmp_orca.out
2024-03-21 22:16:04 hpcnode82 autode.log.log[145462] INFO Checking for tmp_orca.out normal termination
2024-03-21 22:16:04 hpcnode82 autode.log.log[145462] INFO orca terminated normally
2024-03-21 22:16:04 hpcnode82 autode.log.log[145462] INFO Getting atomic charges from tmp_orca.out
2024-03-21 22:16:29 hpcnode82 autode.log.log[145460] INFO            ...done
2024-03-21 22:16:29 hpcnode82 autode.log.log[145460] INFO Copying back tmp_orca.inp
2024-03-21 22:16:29 hpcnode82 autode.log.log[145460] INFO Copying back tmp_orca.out
2024-03-21 22:16:29 hpcnode82 autode.log.log[145460] INFO Copying back tmp_orca.xyz
2024-03-21 22:16:29 hpcnode82 autode.log.log[145460] INFO Removing temporary directory
2024-03-21 22:16:29 hpcnode82 autode.log.log[145460] INFO Keeping input files
2024-03-21 22:16:29 hpcnode82 autode.log.log[145460] INFO Setting output file lines
2024-03-21 22:16:29 hpcnode82 autode.log.log[145460] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 22:16:29 hpcnode82 autode.log.log[145460] INFO Getting gradients from tmp_orca.out
2024-03-21 22:16:29 hpcnode82 autode.log.log[145460] INFO Getting energy from tmp_orca.out
2024-03-21 22:16:29 hpcnode82 autode.log.log[145460] INFO Checking for tmp_orca.out normal termination
2024-03-21 22:16:29 hpcnode82 autode.log.log[145460] INFO orca terminated normally
2024-03-21 22:16:29 hpcnode82 autode.log.log[145460] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-21 22:16:30 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-21 22:16:30 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-21 22:16:30 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-21 22:16:30 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-21 22:16:30 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *69* training data
2024-03-21 22:19:42 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 3.2 m
2024-03-21 22:19:42 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-21 22:19:44 hpcnode82 mlptrain.log[150420] INFO Running an extra 235.0 fs of MD
2024-03-21 22:19:44 hpcnode82 mlptrain.log[150420] INFO Running MLP MD
2024-03-21 22:19:44 hpcnode82 mlptrain.log[150420] INFO Using 1 core(s) for MLP MD
2024-03-21 22:19:44 hpcnode82 mlptrain.log[150420] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:19:44 hpcnode82 mlptrain.log[150422] INFO Running an extra 235.0 fs of MD
2024-03-21 22:19:44 hpcnode82 mlptrain.log[150422] INFO Running MLP MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150422] INFO Using 1 core(s) for MLP MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150422] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150419] INFO Running an extra 235.0 fs of MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150419] INFO Running MLP MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150419] INFO Using 1 core(s) for MLP MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150419] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150426] INFO Running an extra 235.0 fs of MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150426] INFO Running MLP MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150426] INFO Using 1 core(s) for MLP MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150426] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150423] INFO Running an extra 235.0 fs of MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150423] INFO Running MLP MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150423] INFO Using 1 core(s) for MLP MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150423] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150421] INFO Running an extra 235.0 fs of MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150421] INFO Running MLP MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150421] INFO Using 1 core(s) for MLP MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150421] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150427] INFO Running an extra 235.0 fs of MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150427] INFO Running MLP MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150427] INFO Using 1 core(s) for MLP MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150427] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150425] INFO Running an extra 235.0 fs of MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150425] INFO Running MLP MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150425] INFO Using 1 core(s) for MLP MD
2024-03-21 22:19:45 hpcnode82 mlptrain.log[150425] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:19:46 hpcnode82 mlptrain.log[150418] INFO Running an extra 235.0 fs of MD
2024-03-21 22:19:46 hpcnode82 mlptrain.log[150418] INFO Running MLP MD
2024-03-21 22:19:46 hpcnode82 mlptrain.log[150418] INFO Using 1 core(s) for MLP MD
2024-03-21 22:19:46 hpcnode82 mlptrain.log[150418] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:19:46 hpcnode82 mlptrain.log[150424] INFO Running an extra 235.0 fs of MD
2024-03-21 22:19:46 hpcnode82 mlptrain.log[150424] INFO Running MLP MD
2024-03-21 22:19:46 hpcnode82 mlptrain.log[150424] INFO Using 1 core(s) for MLP MD
2024-03-21 22:19:46 hpcnode82 mlptrain.log[150424] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-21 22:23:19 hpcnode82 mlptrain.log[150426] INFO Running 474 steps with a timestep of 0.5 fs
2024-03-21 22:23:19 hpcnode82 mlptrain.log[150427] INFO Running 474 steps with a timestep of 0.5 fs
2024-03-21 22:23:19 hpcnode82 mlptrain.log[150425] INFO Running 474 steps with a timestep of 0.5 fs
2024-03-21 22:23:19 hpcnode82 mlptrain.log[150422] INFO Running 474 steps with a timestep of 0.5 fs
2024-03-21 22:23:21 hpcnode82 mlptrain.log[150420] INFO Running 474 steps with a timestep of 0.5 fs
2024-03-21 22:23:22 hpcnode82 mlptrain.log[150421] INFO Running 474 steps with a timestep of 0.5 fs
2024-03-21 22:23:22 hpcnode82 mlptrain.log[150418] INFO Running 474 steps with a timestep of 0.5 fs
2024-03-21 22:23:22 hpcnode82 mlptrain.log[150424] INFO Running 474 steps with a timestep of 0.5 fs
2024-03-21 22:23:24 hpcnode82 mlptrain.log[150419] INFO Running 474 steps with a timestep of 0.5 fs
2024-03-21 22:23:30 hpcnode82 mlptrain.log[150423] INFO Running 474 steps with a timestep of 0.5 fs
2024-03-21 22:23:48 hpcnode82 mlptrain.log[150426] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 22:23:49 hpcnode82 mlptrain.log[150425] INFO Running MLP MD
2024-03-21 22:23:49 hpcnode82 mlptrain.log[150422] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 22:23:49 hpcnode82 autode.log.log[150422] INFO Calculation is in the gas phase
2024-03-21 22:23:49 hpcnode82 autode.log.log[150422] INFO Running calculation tmp_orca
2024-03-21 22:23:49 hpcnode82 autode.log.log[150422] INFO Generating input file(s) for tmp_orca
2024-03-21 22:23:49 hpcnode82 autode.log.log[150422] INFO No calculations have been performed here yet
2024-03-21 22:23:49 hpcnode82 autode.log.log[150422] INFO Running tmp_orca.inp using orca
2024-03-21 22:23:49 hpcnode82 autode.log.log[150422] INFO Setting the availability of ORCA
2024-03-21 22:23:49 hpcnode82 autode.log.log[150422] INFO ORCA is available
2024-03-21 22:23:49 hpcnode82 autode.log.log[150422] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp6s_96iun
2024-03-21 22:23:49 hpcnode82 autode.log.log[150422] INFO Copying ['tmp_orca.inp']
2024-03-21 22:23:49 hpcnode82 autode.log.log[150422] INFO Function   ...running
2024-03-21 22:23:49 hpcnode82 mlptrain.log[150425] INFO Using 1 core(s) for MLP MD
2024-03-21 22:23:49 hpcnode82 mlptrain.log[150425] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:23:49 hpcnode82 mlptrain.log[150427] INFO Running MLP MD
2024-03-21 22:23:49 hpcnode82 mlptrain.log[150427] INFO Using 1 core(s) for MLP MD
2024-03-21 22:23:49 hpcnode82 mlptrain.log[150427] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:23:50 hpcnode82 mlptrain.log[150418] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 22:23:51 hpcnode82 mlptrain.log[150424] INFO Running MLP MD
2024-03-21 22:23:51 hpcnode82 mlptrain.log[150420] INFO Running MLP MD
2024-03-21 22:23:51 hpcnode82 mlptrain.log[150424] INFO Using 1 core(s) for MLP MD
2024-03-21 22:23:51 hpcnode82 mlptrain.log[150424] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:23:51 hpcnode82 mlptrain.log[150420] INFO Using 1 core(s) for MLP MD
2024-03-21 22:23:51 hpcnode82 mlptrain.log[150420] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:23:51 hpcnode82 mlptrain.log[150421] INFO Running MLP MD
2024-03-21 22:23:51 hpcnode82 mlptrain.log[150421] INFO Using 1 core(s) for MLP MD
2024-03-21 22:23:51 hpcnode82 mlptrain.log[150421] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:23:52 hpcnode82 mlptrain.log[150425] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 22:23:52 hpcnode82 mlptrain.log[150427] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 22:23:53 hpcnode82 mlptrain.log[150425] INFO Running MLP MD
2024-03-21 22:23:53 hpcnode82 mlptrain.log[150425] INFO Using 1 core(s) for MLP MD
2024-03-21 22:23:53 hpcnode82 mlptrain.log[150425] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:23:53 hpcnode82 mlptrain.log[150427] INFO Running MLP MD
2024-03-21 22:23:53 hpcnode82 mlptrain.log[150427] INFO Using 1 core(s) for MLP MD
2024-03-21 22:23:53 hpcnode82 mlptrain.log[150427] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:23:54 hpcnode82 mlptrain.log[150424] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 22:23:54 hpcnode82 mlptrain.log[150421] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 22:23:54 hpcnode82 mlptrain.log[150420] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 22:23:54 hpcnode82 mlptrain.log[150426] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 22:23:54 hpcnode82 autode.log.log[150426] INFO Calculation is in the gas phase
2024-03-21 22:23:54 hpcnode82 autode.log.log[150426] INFO Running calculation tmp_orca
2024-03-21 22:23:54 hpcnode82 autode.log.log[150426] INFO Generating input file(s) for tmp_orca
2024-03-21 22:23:54 hpcnode82 autode.log.log[150426] INFO No calculations have been performed here yet
2024-03-21 22:23:54 hpcnode82 autode.log.log[150426] INFO Running tmp_orca.inp using orca
2024-03-21 22:23:54 hpcnode82 autode.log.log[150426] INFO Setting the availability of ORCA
2024-03-21 22:23:54 hpcnode82 autode.log.log[150426] INFO ORCA is available
2024-03-21 22:23:54 hpcnode82 autode.log.log[150426] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp5mi6gguv
2024-03-21 22:23:54 hpcnode82 autode.log.log[150426] INFO Copying ['tmp_orca.inp']
2024-03-21 22:23:54 hpcnode82 autode.log.log[150426] INFO Function   ...running
2024-03-21 22:23:55 hpcnode82 mlptrain.log[150424] INFO Running MLP MD
2024-03-21 22:23:55 hpcnode82 mlptrain.log[150424] INFO Using 1 core(s) for MLP MD
2024-03-21 22:23:55 hpcnode82 mlptrain.log[150424] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:23:55 hpcnode82 mlptrain.log[150421] INFO Running MLP MD
2024-03-21 22:23:55 hpcnode82 mlptrain.log[150421] INFO Using 1 core(s) for MLP MD
2024-03-21 22:23:55 hpcnode82 mlptrain.log[150421] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:23:55 hpcnode82 mlptrain.log[150419] INFO Running MLP MD
2024-03-21 22:23:55 hpcnode82 mlptrain.log[150419] INFO Using 1 core(s) for MLP MD
2024-03-21 22:23:55 hpcnode82 mlptrain.log[150419] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:23:56 hpcnode82 mlptrain.log[150420] INFO Running MLP MD
2024-03-21 22:23:56 hpcnode82 mlptrain.log[150420] INFO Using 1 core(s) for MLP MD
2024-03-21 22:23:56 hpcnode82 mlptrain.log[150420] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:23:56 hpcnode82 mlptrain.log[150425] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 22:23:56 hpcnode82 mlptrain.log[150427] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 22:23:58 hpcnode82 mlptrain.log[150424] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 22:23:58 hpcnode82 mlptrain.log[150421] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 22:23:58 hpcnode82 mlptrain.log[150425] INFO Running MLP MD
2024-03-21 22:23:58 hpcnode82 mlptrain.log[150425] INFO Using 1 core(s) for MLP MD
2024-03-21 22:23:58 hpcnode82 mlptrain.log[150425] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:23:58 hpcnode82 mlptrain.log[150427] INFO Running MLP MD
2024-03-21 22:23:58 hpcnode82 mlptrain.log[150427] INFO Using 1 core(s) for MLP MD
2024-03-21 22:23:58 hpcnode82 mlptrain.log[150427] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:23:58 hpcnode82 mlptrain.log[150418] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 22:23:58 hpcnode82 autode.log.log[150418] INFO Calculation is in the gas phase
2024-03-21 22:23:58 hpcnode82 autode.log.log[150418] INFO Running calculation tmp_orca
2024-03-21 22:23:58 hpcnode82 autode.log.log[150418] INFO Generating input file(s) for tmp_orca
2024-03-21 22:23:58 hpcnode82 autode.log.log[150418] INFO No calculations have been performed here yet
2024-03-21 22:23:58 hpcnode82 autode.log.log[150418] INFO Running tmp_orca.inp using orca
2024-03-21 22:23:58 hpcnode82 autode.log.log[150418] INFO Setting the availability of ORCA
2024-03-21 22:23:58 hpcnode82 autode.log.log[150418] INFO ORCA is available
2024-03-21 22:23:58 hpcnode82 autode.log.log[150418] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpsxzm30ab
2024-03-21 22:23:58 hpcnode82 autode.log.log[150418] INFO Copying ['tmp_orca.inp']
2024-03-21 22:23:58 hpcnode82 autode.log.log[150418] INFO Function   ...running
2024-03-21 22:23:59 hpcnode82 mlptrain.log[150419] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 22:23:59 hpcnode82 mlptrain.log[150420] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 22:24:00 hpcnode82 mlptrain.log[150419] INFO Running MLP MD
2024-03-21 22:24:00 hpcnode82 mlptrain.log[150419] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:00 hpcnode82 mlptrain.log[150419] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:00 hpcnode82 mlptrain.log[150424] INFO Running MLP MD
2024-03-21 22:24:00 hpcnode82 mlptrain.log[150424] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:00 hpcnode82 mlptrain.log[150424] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:00 hpcnode82 mlptrain.log[150421] INFO Running MLP MD
2024-03-21 22:24:00 hpcnode82 mlptrain.log[150421] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:00 hpcnode82 mlptrain.log[150421] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:00 hpcnode82 mlptrain.log[150423] INFO Running MLP MD
2024-03-21 22:24:00 hpcnode82 mlptrain.log[150423] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:00 hpcnode82 mlptrain.log[150423] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:01 hpcnode82 mlptrain.log[150420] INFO Running MLP MD
2024-03-21 22:24:01 hpcnode82 mlptrain.log[150420] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:01 hpcnode82 mlptrain.log[150420] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:02 hpcnode82 mlptrain.log[150425] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 22:24:02 hpcnode82 mlptrain.log[150427] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 22:24:03 hpcnode82 mlptrain.log[150419] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 22:24:03 hpcnode82 mlptrain.log[150424] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 22:24:03 hpcnode82 mlptrain.log[150423] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 22:24:04 hpcnode82 mlptrain.log[150421] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 22:24:05 hpcnode82 mlptrain.log[150420] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 22:24:05 hpcnode82 mlptrain.log[150419] INFO Running MLP MD
2024-03-21 22:24:05 hpcnode82 mlptrain.log[150419] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:05 hpcnode82 mlptrain.log[150419] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:05 hpcnode82 mlptrain.log[150423] INFO Running MLP MD
2024-03-21 22:24:05 hpcnode82 mlptrain.log[150423] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:05 hpcnode82 mlptrain.log[150423] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:07 hpcnode82 mlptrain.log[150425] INFO Running MLP MD
2024-03-21 22:24:07 hpcnode82 mlptrain.log[150425] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:07 hpcnode82 mlptrain.log[150425] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:08 hpcnode82 mlptrain.log[150427] INFO Running MLP MD
2024-03-21 22:24:08 hpcnode82 mlptrain.log[150427] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:08 hpcnode82 mlptrain.log[150427] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:08 hpcnode82 mlptrain.log[150423] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 22:24:09 hpcnode82 mlptrain.log[150419] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 22:24:09 hpcnode82 mlptrain.log[150424] INFO Running MLP MD
2024-03-21 22:24:09 hpcnode82 mlptrain.log[150424] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:09 hpcnode82 mlptrain.log[150424] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:09 hpcnode82 mlptrain.log[150421] INFO Running MLP MD
2024-03-21 22:24:09 hpcnode82 mlptrain.log[150421] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:09 hpcnode82 mlptrain.log[150421] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:10 hpcnode82 mlptrain.log[150420] INFO Running MLP MD
2024-03-21 22:24:10 hpcnode82 mlptrain.log[150420] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:10 hpcnode82 mlptrain.log[150420] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:11 hpcnode82 mlptrain.log[150423] INFO Running MLP MD
2024-03-21 22:24:11 hpcnode82 mlptrain.log[150423] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:11 hpcnode82 mlptrain.log[150423] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:11 hpcnode82 mlptrain.log[150425] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 22:24:11 hpcnode82 mlptrain.log[150427] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 22:24:11 hpcnode82 mlptrain.log[150424] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 22:24:12 hpcnode82 mlptrain.log[150421] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 22:24:14 hpcnode82 mlptrain.log[150420] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 22:24:14 hpcnode82 mlptrain.log[150423] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 22:24:14 hpcnode82 mlptrain.log[150419] INFO Running MLP MD
2024-03-21 22:24:14 hpcnode82 mlptrain.log[150419] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:14 hpcnode82 mlptrain.log[150419] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:18 hpcnode82 mlptrain.log[150419] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 22:24:20 hpcnode82 mlptrain.log[150423] INFO Running MLP MD
2024-03-21 22:24:20 hpcnode82 mlptrain.log[150423] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:20 hpcnode82 mlptrain.log[150423] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:23 hpcnode82 mlptrain.log[150425] INFO Running MLP MD
2024-03-21 22:24:23 hpcnode82 mlptrain.log[150425] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:23 hpcnode82 mlptrain.log[150425] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:23 hpcnode82 mlptrain.log[150427] INFO Running MLP MD
2024-03-21 22:24:23 hpcnode82 mlptrain.log[150427] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:23 hpcnode82 mlptrain.log[150427] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:23 hpcnode82 mlptrain.log[150423] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 22:24:24 hpcnode82 mlptrain.log[150424] INFO Running MLP MD
2024-03-21 22:24:24 hpcnode82 mlptrain.log[150424] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:24 hpcnode82 mlptrain.log[150424] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:24 hpcnode82 mlptrain.log[150421] INFO Running MLP MD
2024-03-21 22:24:24 hpcnode82 mlptrain.log[150421] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:24 hpcnode82 mlptrain.log[150421] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:26 hpcnode82 mlptrain.log[150425] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 22:24:26 hpcnode82 mlptrain.log[150427] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 22:24:26 hpcnode82 mlptrain.log[150420] INFO Running MLP MD
2024-03-21 22:24:26 hpcnode82 mlptrain.log[150420] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:26 hpcnode82 mlptrain.log[150420] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:26 hpcnode82 mlptrain.log[150424] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 22:24:27 hpcnode82 mlptrain.log[150421] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 22:24:29 hpcnode82 mlptrain.log[150420] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 22:24:30 hpcnode82 mlptrain.log[150419] INFO Running MLP MD
2024-03-21 22:24:30 hpcnode82 mlptrain.log[150419] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:30 hpcnode82 mlptrain.log[150419] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:32 hpcnode82 mlptrain.log[150419] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 22:24:36 hpcnode82 mlptrain.log[150423] INFO Running MLP MD
2024-03-21 22:24:36 hpcnode82 mlptrain.log[150423] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:36 hpcnode82 mlptrain.log[150423] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:38 hpcnode82 mlptrain.log[150423] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 22:24:42 hpcnode82 mlptrain.log[150427] INFO Running MLP MD
2024-03-21 22:24:42 hpcnode82 mlptrain.log[150427] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:42 hpcnode82 mlptrain.log[150427] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:42 hpcnode82 mlptrain.log[150425] INFO Running MLP MD
2024-03-21 22:24:42 hpcnode82 mlptrain.log[150425] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:42 hpcnode82 mlptrain.log[150425] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:42 hpcnode82 mlptrain.log[150424] INFO Running MLP MD
2024-03-21 22:24:42 hpcnode82 mlptrain.log[150424] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:42 hpcnode82 mlptrain.log[150424] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:43 hpcnode82 mlptrain.log[150421] INFO Running MLP MD
2024-03-21 22:24:43 hpcnode82 mlptrain.log[150421] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:43 hpcnode82 mlptrain.log[150421] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:45 hpcnode82 mlptrain.log[150427] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 22:24:45 hpcnode82 mlptrain.log[150424] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 22:24:45 hpcnode82 mlptrain.log[150425] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 22:24:46 hpcnode82 mlptrain.log[150421] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 22:24:46 hpcnode82 mlptrain.log[150420] INFO Running MLP MD
2024-03-21 22:24:46 hpcnode82 mlptrain.log[150420] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:46 hpcnode82 mlptrain.log[150420] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:49 hpcnode82 mlptrain.log[150419] INFO Running MLP MD
2024-03-21 22:24:49 hpcnode82 mlptrain.log[150419] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:49 hpcnode82 mlptrain.log[150419] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:50 hpcnode82 mlptrain.log[150420] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 22:24:52 hpcnode82 mlptrain.log[150419] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 22:24:55 hpcnode82 mlptrain.log[150423] INFO Running MLP MD
2024-03-21 22:24:55 hpcnode82 mlptrain.log[150423] INFO Using 1 core(s) for MLP MD
2024-03-21 22:24:55 hpcnode82 mlptrain.log[150423] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:24:58 hpcnode82 mlptrain.log[150423] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 22:25:05 hpcnode82 mlptrain.log[150427] INFO Running MLP MD
2024-03-21 22:25:05 hpcnode82 mlptrain.log[150427] INFO Using 1 core(s) for MLP MD
2024-03-21 22:25:05 hpcnode82 mlptrain.log[150427] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:25:05 hpcnode82 mlptrain.log[150424] INFO Running MLP MD
2024-03-21 22:25:05 hpcnode82 mlptrain.log[150424] INFO Using 1 core(s) for MLP MD
2024-03-21 22:25:05 hpcnode82 mlptrain.log[150424] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:25:05 hpcnode82 mlptrain.log[150425] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 22:25:05 hpcnode82 autode.log.log[150425] INFO Calculation is in the gas phase
2024-03-21 22:25:05 hpcnode82 autode.log.log[150425] INFO Running calculation tmp_orca
2024-03-21 22:25:05 hpcnode82 autode.log.log[150425] INFO Generating input file(s) for tmp_orca
2024-03-21 22:25:05 hpcnode82 autode.log.log[150425] INFO No calculations have been performed here yet
2024-03-21 22:25:05 hpcnode82 autode.log.log[150425] INFO Running tmp_orca.inp using orca
2024-03-21 22:25:05 hpcnode82 autode.log.log[150425] INFO Setting the availability of ORCA
2024-03-21 22:25:05 hpcnode82 autode.log.log[150425] INFO ORCA is available
2024-03-21 22:25:05 hpcnode82 autode.log.log[150425] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmphoitq9yi
2024-03-21 22:25:05 hpcnode82 autode.log.log[150425] INFO Copying ['tmp_orca.inp']
2024-03-21 22:25:05 hpcnode82 autode.log.log[150425] INFO Function   ...running
2024-03-21 22:25:06 hpcnode82 mlptrain.log[150421] INFO Running MLP MD
2024-03-21 22:25:06 hpcnode82 mlptrain.log[150421] INFO Using 1 core(s) for MLP MD
2024-03-21 22:25:06 hpcnode82 mlptrain.log[150421] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:25:08 hpcnode82 mlptrain.log[150427] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 22:25:08 hpcnode82 mlptrain.log[150424] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 22:25:09 hpcnode82 mlptrain.log[150421] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 22:25:10 hpcnode82 mlptrain.log[150420] INFO Running MLP MD
2024-03-21 22:25:10 hpcnode82 mlptrain.log[150420] INFO Using 1 core(s) for MLP MD
2024-03-21 22:25:10 hpcnode82 mlptrain.log[150420] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:25:13 hpcnode82 mlptrain.log[150419] INFO Running MLP MD
2024-03-21 22:25:13 hpcnode82 mlptrain.log[150419] INFO Using 1 core(s) for MLP MD
2024-03-21 22:25:13 hpcnode82 mlptrain.log[150419] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:25:14 hpcnode82 mlptrain.log[150420] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 22:25:17 hpcnode82 mlptrain.log[150419] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 22:25:19 hpcnode82 mlptrain.log[150423] INFO Running MLP MD
2024-03-21 22:25:19 hpcnode82 mlptrain.log[150423] INFO Using 1 core(s) for MLP MD
2024-03-21 22:25:19 hpcnode82 mlptrain.log[150423] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:25:22 hpcnode82 mlptrain.log[150423] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 22:25:35 hpcnode82 mlptrain.log[150427] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 22:25:35 hpcnode82 autode.log.log[150427] INFO Calculation is in the gas phase
2024-03-21 22:25:35 hpcnode82 autode.log.log[150427] INFO Running calculation tmp_orca
2024-03-21 22:25:35 hpcnode82 autode.log.log[150427] INFO Generating input file(s) for tmp_orca
2024-03-21 22:25:35 hpcnode82 autode.log.log[150427] INFO No calculations have been performed here yet
2024-03-21 22:25:35 hpcnode82 autode.log.log[150427] INFO Running tmp_orca.inp using orca
2024-03-21 22:25:35 hpcnode82 autode.log.log[150427] INFO Setting the availability of ORCA
2024-03-21 22:25:35 hpcnode82 autode.log.log[150427] INFO ORCA is available
2024-03-21 22:25:35 hpcnode82 autode.log.log[150427] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpibkzqcxi
2024-03-21 22:25:35 hpcnode82 autode.log.log[150427] INFO Copying ['tmp_orca.inp']
2024-03-21 22:25:35 hpcnode82 autode.log.log[150427] INFO Function   ...running
2024-03-21 22:25:36 hpcnode82 mlptrain.log[150424] INFO Running MLP MD
2024-03-21 22:25:36 hpcnode82 mlptrain.log[150424] INFO Using 1 core(s) for MLP MD
2024-03-21 22:25:36 hpcnode82 mlptrain.log[150424] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:25:38 hpcnode82 mlptrain.log[150421] INFO Running MLP MD
2024-03-21 22:25:38 hpcnode82 mlptrain.log[150421] INFO Using 1 core(s) for MLP MD
2024-03-21 22:25:38 hpcnode82 mlptrain.log[150421] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:25:39 hpcnode82 mlptrain.log[150424] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-21 22:25:41 hpcnode82 mlptrain.log[150421] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-21 22:25:42 hpcnode82 mlptrain.log[150420] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 22:25:45 hpcnode82 mlptrain.log[150419] INFO Running MLP MD
2024-03-21 22:25:45 hpcnode82 mlptrain.log[150419] INFO Using 1 core(s) for MLP MD
2024-03-21 22:25:45 hpcnode82 mlptrain.log[150419] INFO Initialising initial velocities for 300.0 K
2024-03-21 22:25:48 hpcnode82 mlptrain.log[150419] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-21 22:25:49 hpcnode82 mlptrain.log[150420] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 22:25:49 hpcnode82 autode.log.log[150420] INFO Calculation is in the gas phase
2024-03-21 22:25:49 hpcnode82 autode.log.log[150420] INFO Running calculation tmp_orca
2024-03-21 22:25:49 hpcnode82 autode.log.log[150420] INFO Generating input file(s) for tmp_orca
2024-03-21 22:25:49 hpcnode82 autode.log.log[150420] INFO No calculations have been performed here yet
2024-03-21 22:25:49 hpcnode82 autode.log.log[150420] INFO Running tmp_orca.inp using orca
2024-03-21 22:25:49 hpcnode82 autode.log.log[150420] INFO Setting the availability of ORCA
2024-03-21 22:25:49 hpcnode82 autode.log.log[150420] INFO ORCA is available
2024-03-21 22:25:49 hpcnode82 autode.log.log[150420] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpf7oinvfq
2024-03-21 22:25:49 hpcnode82 autode.log.log[150420] INFO Copying ['tmp_orca.inp']
2024-03-21 22:25:49 hpcnode82 autode.log.log[150420] INFO Function   ...running
2024-03-21 22:25:49 hpcnode82 mlptrain.log[150423] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 22:26:04 hpcnode82 mlptrain.log[150423] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 22:26:04 hpcnode82 autode.log.log[150423] INFO Calculation is in the gas phase
2024-03-21 22:26:04 hpcnode82 autode.log.log[150423] INFO Running calculation tmp_orca
2024-03-21 22:26:04 hpcnode82 autode.log.log[150423] INFO Generating input file(s) for tmp_orca
2024-03-21 22:26:04 hpcnode82 autode.log.log[150423] INFO No calculations have been performed here yet
2024-03-21 22:26:04 hpcnode82 autode.log.log[150423] INFO Running tmp_orca.inp using orca
2024-03-21 22:26:04 hpcnode82 autode.log.log[150423] INFO Setting the availability of ORCA
2024-03-21 22:26:04 hpcnode82 autode.log.log[150423] INFO ORCA is available
2024-03-21 22:26:04 hpcnode82 autode.log.log[150423] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpk2y0c2_w
2024-03-21 22:26:04 hpcnode82 autode.log.log[150423] INFO Copying ['tmp_orca.inp']
2024-03-21 22:26:04 hpcnode82 autode.log.log[150423] INFO Function   ...running
2024-03-21 22:26:14 hpcnode82 mlptrain.log[150424] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 22:26:16 hpcnode82 mlptrain.log[150421] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 22:26:24 hpcnode82 mlptrain.log[150419] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 22:26:38 hpcnode82 mlptrain.log[150424] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 22:26:38 hpcnode82 autode.log.log[150424] INFO Calculation is in the gas phase
2024-03-21 22:26:38 hpcnode82 autode.log.log[150424] INFO Running calculation tmp_orca
2024-03-21 22:26:38 hpcnode82 autode.log.log[150424] INFO Generating input file(s) for tmp_orca
2024-03-21 22:26:38 hpcnode82 autode.log.log[150424] INFO No calculations have been performed here yet
2024-03-21 22:26:38 hpcnode82 autode.log.log[150424] INFO Running tmp_orca.inp using orca
2024-03-21 22:26:38 hpcnode82 autode.log.log[150424] INFO Setting the availability of ORCA
2024-03-21 22:26:38 hpcnode82 autode.log.log[150424] INFO ORCA is available
2024-03-21 22:26:38 hpcnode82 autode.log.log[150424] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp4q4itqxd
2024-03-21 22:26:38 hpcnode82 autode.log.log[150424] INFO Copying ['tmp_orca.inp']
2024-03-21 22:26:38 hpcnode82 autode.log.log[150424] INFO Function   ...running
2024-03-21 22:26:41 hpcnode82 mlptrain.log[150421] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 22:26:41 hpcnode82 autode.log.log[150421] INFO Calculation is in the gas phase
2024-03-21 22:26:41 hpcnode82 autode.log.log[150421] INFO Running calculation tmp_orca
2024-03-21 22:26:41 hpcnode82 autode.log.log[150421] INFO Generating input file(s) for tmp_orca
2024-03-21 22:26:41 hpcnode82 autode.log.log[150421] INFO No calculations have been performed here yet
2024-03-21 22:26:41 hpcnode82 autode.log.log[150421] INFO Running tmp_orca.inp using orca
2024-03-21 22:26:41 hpcnode82 autode.log.log[150421] INFO Setting the availability of ORCA
2024-03-21 22:26:41 hpcnode82 autode.log.log[150421] INFO ORCA is available
2024-03-21 22:26:41 hpcnode82 autode.log.log[150421] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpwfafktkm
2024-03-21 22:26:41 hpcnode82 autode.log.log[150421] INFO Copying ['tmp_orca.inp']
2024-03-21 22:26:41 hpcnode82 autode.log.log[150421] INFO Function   ...running
2024-03-21 22:26:45 hpcnode82 mlptrain.log[150419] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 22:26:45 hpcnode82 autode.log.log[150419] INFO Calculation is in the gas phase
2024-03-21 22:26:45 hpcnode82 autode.log.log[150419] INFO Running calculation tmp_orca
2024-03-21 22:26:45 hpcnode82 autode.log.log[150419] INFO Generating input file(s) for tmp_orca
2024-03-21 22:26:45 hpcnode82 autode.log.log[150419] INFO No calculations have been performed here yet
2024-03-21 22:26:45 hpcnode82 autode.log.log[150419] INFO Running tmp_orca.inp using orca
2024-03-21 22:26:45 hpcnode82 autode.log.log[150419] INFO Setting the availability of ORCA
2024-03-21 22:26:45 hpcnode82 autode.log.log[150419] INFO ORCA is available
2024-03-21 22:26:45 hpcnode82 autode.log.log[150419] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmps34yumdh
2024-03-21 22:26:45 hpcnode82 autode.log.log[150419] INFO Copying ['tmp_orca.inp']
2024-03-21 22:26:45 hpcnode82 autode.log.log[150419] INFO Function   ...running
2024-03-21 23:09:10 hpcnode82 autode.log.log[150426] INFO            ...done
2024-03-21 23:09:10 hpcnode82 autode.log.log[150426] INFO Copying back tmp_orca.inp
2024-03-21 23:09:10 hpcnode82 autode.log.log[150426] INFO Copying back tmp_orca.out
2024-03-21 23:09:10 hpcnode82 autode.log.log[150426] INFO Copying back tmp_orca.xyz
2024-03-21 23:09:10 hpcnode82 autode.log.log[150426] INFO Removing temporary directory
2024-03-21 23:09:10 hpcnode82 autode.log.log[150426] INFO Keeping input files
2024-03-21 23:09:10 hpcnode82 autode.log.log[150426] INFO Setting output file lines
2024-03-21 23:09:10 hpcnode82 autode.log.log[150426] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 23:09:10 hpcnode82 autode.log.log[150426] INFO Getting gradients from tmp_orca.out
2024-03-21 23:09:10 hpcnode82 autode.log.log[150426] INFO Getting energy from tmp_orca.out
2024-03-21 23:09:10 hpcnode82 autode.log.log[150426] INFO Checking for tmp_orca.out normal termination
2024-03-21 23:09:10 hpcnode82 autode.log.log[150426] INFO orca terminated normally
2024-03-21 23:09:10 hpcnode82 autode.log.log[150426] INFO Getting atomic charges from tmp_orca.out
2024-03-21 23:09:50 hpcnode82 autode.log.log[150420] INFO            ...done
2024-03-21 23:09:50 hpcnode82 autode.log.log[150420] INFO Copying back tmp_orca.inp
2024-03-21 23:09:50 hpcnode82 autode.log.log[150420] INFO Copying back tmp_orca.out
2024-03-21 23:09:50 hpcnode82 autode.log.log[150420] INFO Copying back tmp_orca.xyz
2024-03-21 23:09:50 hpcnode82 autode.log.log[150420] INFO Removing temporary directory
2024-03-21 23:09:50 hpcnode82 autode.log.log[150420] INFO Keeping input files
2024-03-21 23:09:50 hpcnode82 autode.log.log[150420] INFO Setting output file lines
2024-03-21 23:09:50 hpcnode82 autode.log.log[150420] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 23:09:50 hpcnode82 autode.log.log[150420] INFO Getting gradients from tmp_orca.out
2024-03-21 23:09:50 hpcnode82 autode.log.log[150420] INFO Getting energy from tmp_orca.out
2024-03-21 23:09:50 hpcnode82 autode.log.log[150420] INFO Checking for tmp_orca.out normal termination
2024-03-21 23:09:50 hpcnode82 autode.log.log[150420] INFO orca terminated normally
2024-03-21 23:09:50 hpcnode82 autode.log.log[150420] INFO Getting atomic charges from tmp_orca.out
2024-03-21 23:10:29 hpcnode82 autode.log.log[150418] INFO            ...done
2024-03-21 23:10:29 hpcnode82 autode.log.log[150418] INFO Copying back tmp_orca.inp
2024-03-21 23:10:29 hpcnode82 autode.log.log[150418] INFO Copying back tmp_orca.out
2024-03-21 23:10:29 hpcnode82 autode.log.log[150418] INFO Copying back tmp_orca.xyz
2024-03-21 23:10:29 hpcnode82 autode.log.log[150418] INFO Removing temporary directory
2024-03-21 23:10:29 hpcnode82 autode.log.log[150418] INFO Keeping input files
2024-03-21 23:10:29 hpcnode82 autode.log.log[150418] INFO Setting output file lines
2024-03-21 23:10:29 hpcnode82 autode.log.log[150418] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 23:10:29 hpcnode82 autode.log.log[150418] INFO Getting gradients from tmp_orca.out
2024-03-21 23:10:29 hpcnode82 autode.log.log[150418] INFO Getting energy from tmp_orca.out
2024-03-21 23:10:29 hpcnode82 autode.log.log[150418] INFO Checking for tmp_orca.out normal termination
2024-03-21 23:10:29 hpcnode82 autode.log.log[150418] INFO orca terminated normally
2024-03-21 23:10:29 hpcnode82 autode.log.log[150418] INFO Getting atomic charges from tmp_orca.out
2024-03-21 23:10:46 hpcnode82 autode.log.log[150422] INFO            ...done
2024-03-21 23:10:46 hpcnode82 autode.log.log[150422] INFO Copying back tmp_orca.inp
2024-03-21 23:10:46 hpcnode82 autode.log.log[150422] INFO Copying back tmp_orca.out
2024-03-21 23:10:46 hpcnode82 autode.log.log[150422] INFO Copying back tmp_orca.xyz
2024-03-21 23:10:46 hpcnode82 autode.log.log[150422] INFO Removing temporary directory
2024-03-21 23:10:46 hpcnode82 autode.log.log[150422] INFO Keeping input files
2024-03-21 23:10:46 hpcnode82 autode.log.log[150422] INFO Setting output file lines
2024-03-21 23:10:46 hpcnode82 autode.log.log[150422] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 23:10:46 hpcnode82 autode.log.log[150422] INFO Getting gradients from tmp_orca.out
2024-03-21 23:10:46 hpcnode82 autode.log.log[150422] INFO Getting energy from tmp_orca.out
2024-03-21 23:10:46 hpcnode82 autode.log.log[150422] INFO Checking for tmp_orca.out normal termination
2024-03-21 23:10:46 hpcnode82 autode.log.log[150422] INFO orca terminated normally
2024-03-21 23:10:46 hpcnode82 autode.log.log[150422] INFO Getting atomic charges from tmp_orca.out
2024-03-21 23:10:53 hpcnode82 autode.log.log[150427] INFO            ...done
2024-03-21 23:10:53 hpcnode82 autode.log.log[150427] INFO Copying back tmp_orca.inp
2024-03-21 23:10:53 hpcnode82 autode.log.log[150427] INFO Copying back tmp_orca.out
2024-03-21 23:10:53 hpcnode82 autode.log.log[150427] INFO Copying back tmp_orca.xyz
2024-03-21 23:10:53 hpcnode82 autode.log.log[150427] INFO Removing temporary directory
2024-03-21 23:10:53 hpcnode82 autode.log.log[150427] INFO Keeping input files
2024-03-21 23:10:53 hpcnode82 autode.log.log[150427] INFO Setting output file lines
2024-03-21 23:10:53 hpcnode82 autode.log.log[150427] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 23:10:53 hpcnode82 autode.log.log[150427] INFO Getting gradients from tmp_orca.out
2024-03-21 23:10:53 hpcnode82 autode.log.log[150427] INFO Getting energy from tmp_orca.out
2024-03-21 23:10:53 hpcnode82 autode.log.log[150427] INFO Checking for tmp_orca.out normal termination
2024-03-21 23:10:53 hpcnode82 autode.log.log[150427] INFO orca terminated normally
2024-03-21 23:10:53 hpcnode82 autode.log.log[150427] INFO Getting atomic charges from tmp_orca.out
2024-03-21 23:11:39 hpcnode82 autode.log.log[150423] INFO            ...done
2024-03-21 23:11:39 hpcnode82 autode.log.log[150423] INFO Copying back tmp_orca.inp
2024-03-21 23:11:39 hpcnode82 autode.log.log[150423] INFO Copying back tmp_orca.out
2024-03-21 23:11:39 hpcnode82 autode.log.log[150423] INFO Copying back tmp_orca.xyz
2024-03-21 23:11:39 hpcnode82 autode.log.log[150423] INFO Removing temporary directory
2024-03-21 23:11:39 hpcnode82 autode.log.log[150423] INFO Keeping input files
2024-03-21 23:11:39 hpcnode82 autode.log.log[150423] INFO Setting output file lines
2024-03-21 23:11:39 hpcnode82 autode.log.log[150423] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 23:11:39 hpcnode82 autode.log.log[150423] INFO Getting gradients from tmp_orca.out
2024-03-21 23:11:39 hpcnode82 autode.log.log[150423] INFO Getting energy from tmp_orca.out
2024-03-21 23:11:39 hpcnode82 autode.log.log[150423] INFO Checking for tmp_orca.out normal termination
2024-03-21 23:11:39 hpcnode82 autode.log.log[150423] INFO orca terminated normally
2024-03-21 23:11:39 hpcnode82 autode.log.log[150423] INFO Getting atomic charges from tmp_orca.out
2024-03-21 23:12:44 hpcnode82 autode.log.log[150425] INFO            ...done
2024-03-21 23:12:44 hpcnode82 autode.log.log[150425] INFO Copying back tmp_orca.inp
2024-03-21 23:12:44 hpcnode82 autode.log.log[150425] INFO Copying back tmp_orca.out
2024-03-21 23:12:44 hpcnode82 autode.log.log[150425] INFO Copying back tmp_orca.xyz
2024-03-21 23:12:44 hpcnode82 autode.log.log[150425] INFO Removing temporary directory
2024-03-21 23:12:44 hpcnode82 autode.log.log[150425] INFO Keeping input files
2024-03-21 23:12:44 hpcnode82 autode.log.log[150425] INFO Setting output file lines
2024-03-21 23:12:44 hpcnode82 autode.log.log[150425] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 23:12:44 hpcnode82 autode.log.log[150425] INFO Getting gradients from tmp_orca.out
2024-03-21 23:12:44 hpcnode82 autode.log.log[150425] INFO Getting energy from tmp_orca.out
2024-03-21 23:12:44 hpcnode82 autode.log.log[150425] INFO Checking for tmp_orca.out normal termination
2024-03-21 23:12:44 hpcnode82 autode.log.log[150425] INFO orca terminated normally
2024-03-21 23:12:44 hpcnode82 autode.log.log[150425] INFO Getting atomic charges from tmp_orca.out
2024-03-21 23:12:53 hpcnode82 autode.log.log[150424] INFO            ...done
2024-03-21 23:12:53 hpcnode82 autode.log.log[150424] INFO Copying back tmp_orca.inp
2024-03-21 23:12:53 hpcnode82 autode.log.log[150424] INFO Copying back tmp_orca.out
2024-03-21 23:12:53 hpcnode82 autode.log.log[150424] INFO Copying back tmp_orca.xyz
2024-03-21 23:12:53 hpcnode82 autode.log.log[150424] INFO Removing temporary directory
2024-03-21 23:12:53 hpcnode82 autode.log.log[150424] INFO Keeping input files
2024-03-21 23:12:53 hpcnode82 autode.log.log[150424] INFO Setting output file lines
2024-03-21 23:12:53 hpcnode82 autode.log.log[150424] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 23:12:53 hpcnode82 autode.log.log[150424] INFO Getting gradients from tmp_orca.out
2024-03-21 23:12:53 hpcnode82 autode.log.log[150424] INFO Getting energy from tmp_orca.out
2024-03-21 23:12:53 hpcnode82 autode.log.log[150424] INFO Checking for tmp_orca.out normal termination
2024-03-21 23:12:53 hpcnode82 autode.log.log[150424] INFO orca terminated normally
2024-03-21 23:12:53 hpcnode82 autode.log.log[150424] INFO Getting atomic charges from tmp_orca.out
2024-03-21 23:13:32 hpcnode82 autode.log.log[150421] INFO            ...done
2024-03-21 23:13:32 hpcnode82 autode.log.log[150421] INFO Copying back tmp_orca.inp
2024-03-21 23:13:32 hpcnode82 autode.log.log[150421] INFO Copying back tmp_orca.out
2024-03-21 23:13:32 hpcnode82 autode.log.log[150421] INFO Copying back tmp_orca.xyz
2024-03-21 23:13:32 hpcnode82 autode.log.log[150421] INFO Removing temporary directory
2024-03-21 23:13:32 hpcnode82 autode.log.log[150421] INFO Keeping input files
2024-03-21 23:13:32 hpcnode82 autode.log.log[150421] INFO Setting output file lines
2024-03-21 23:13:32 hpcnode82 autode.log.log[150421] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 23:13:32 hpcnode82 autode.log.log[150421] INFO Getting gradients from tmp_orca.out
2024-03-21 23:13:32 hpcnode82 autode.log.log[150421] INFO Getting energy from tmp_orca.out
2024-03-21 23:13:32 hpcnode82 autode.log.log[150421] INFO Checking for tmp_orca.out normal termination
2024-03-21 23:13:32 hpcnode82 autode.log.log[150421] INFO orca terminated normally
2024-03-21 23:13:32 hpcnode82 autode.log.log[150421] INFO Getting atomic charges from tmp_orca.out
2024-03-21 23:13:41 hpcnode82 autode.log.log[150419] INFO            ...done
2024-03-21 23:13:41 hpcnode82 autode.log.log[150419] INFO Copying back tmp_orca.inp
2024-03-21 23:13:41 hpcnode82 autode.log.log[150419] INFO Copying back tmp_orca.out
2024-03-21 23:13:41 hpcnode82 autode.log.log[150419] INFO Copying back tmp_orca.xyz
2024-03-21 23:13:41 hpcnode82 autode.log.log[150419] INFO Removing temporary directory
2024-03-21 23:13:41 hpcnode82 autode.log.log[150419] INFO Keeping input files
2024-03-21 23:13:41 hpcnode82 autode.log.log[150419] INFO Setting output file lines
2024-03-21 23:13:41 hpcnode82 autode.log.log[150419] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-21 23:13:41 hpcnode82 autode.log.log[150419] INFO Getting gradients from tmp_orca.out
2024-03-21 23:13:41 hpcnode82 autode.log.log[150419] INFO Getting energy from tmp_orca.out
2024-03-21 23:13:41 hpcnode82 autode.log.log[150419] INFO Checking for tmp_orca.out normal termination
2024-03-21 23:13:41 hpcnode82 autode.log.log[150419] INFO orca terminated normally
2024-03-21 23:13:41 hpcnode82 autode.log.log[150419] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-21 23:13:42 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-21 23:13:42 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-21 23:13:42 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-21 23:13:42 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-21 23:13:42 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *79* training data
2024-03-21 23:17:06 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 3.4 m
2024-03-21 23:17:06 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155362] INFO Running an extra 202.0 fs of MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155362] INFO Running MLP MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155362] INFO Using 1 core(s) for MLP MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155362] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155361] INFO Running an extra 202.0 fs of MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155361] INFO Running MLP MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155361] INFO Using 1 core(s) for MLP MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155361] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155368] INFO Running an extra 202.0 fs of MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155368] INFO Running MLP MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155368] INFO Using 1 core(s) for MLP MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155368] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155366] INFO Running an extra 202.0 fs of MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155366] INFO Running MLP MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155366] INFO Using 1 core(s) for MLP MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155366] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155360] INFO Running an extra 202.0 fs of MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155360] INFO Running MLP MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155360] INFO Using 1 core(s) for MLP MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155360] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155365] INFO Running an extra 202.0 fs of MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155365] INFO Running MLP MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155365] INFO Using 1 core(s) for MLP MD
2024-03-21 23:17:08 hpcnode82 mlptrain.log[155365] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:17:09 hpcnode82 mlptrain.log[155364] INFO Running an extra 202.0 fs of MD
2024-03-21 23:17:09 hpcnode82 mlptrain.log[155364] INFO Running MLP MD
2024-03-21 23:17:09 hpcnode82 mlptrain.log[155364] INFO Using 1 core(s) for MLP MD
2024-03-21 23:17:09 hpcnode82 mlptrain.log[155364] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:17:09 hpcnode82 mlptrain.log[155367] INFO Running an extra 202.0 fs of MD
2024-03-21 23:17:09 hpcnode82 mlptrain.log[155367] INFO Running MLP MD
2024-03-21 23:17:09 hpcnode82 mlptrain.log[155367] INFO Using 1 core(s) for MLP MD
2024-03-21 23:17:09 hpcnode82 mlptrain.log[155367] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:17:09 hpcnode82 mlptrain.log[155359] INFO Running an extra 202.0 fs of MD
2024-03-21 23:17:09 hpcnode82 mlptrain.log[155359] INFO Running MLP MD
2024-03-21 23:17:09 hpcnode82 mlptrain.log[155359] INFO Using 1 core(s) for MLP MD
2024-03-21 23:17:09 hpcnode82 mlptrain.log[155359] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:17:10 hpcnode82 mlptrain.log[155363] INFO Running an extra 202.0 fs of MD
2024-03-21 23:17:10 hpcnode82 mlptrain.log[155363] INFO Running MLP MD
2024-03-21 23:17:10 hpcnode82 mlptrain.log[155363] INFO Using 1 core(s) for MLP MD
2024-03-21 23:17:10 hpcnode82 mlptrain.log[155363] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-21 23:20:41 hpcnode82 mlptrain.log[155361] INFO Running 408 steps with a timestep of 0.5 fs
2024-03-21 23:20:42 hpcnode82 mlptrain.log[155360] INFO Running 408 steps with a timestep of 0.5 fs
2024-03-21 23:20:42 hpcnode82 mlptrain.log[155364] INFO Running 408 steps with a timestep of 0.5 fs
2024-03-21 23:20:42 hpcnode82 mlptrain.log[155367] INFO Running 408 steps with a timestep of 0.5 fs
2024-03-21 23:20:42 hpcnode82 mlptrain.log[155368] INFO Running 408 steps with a timestep of 0.5 fs
2024-03-21 23:20:42 hpcnode82 mlptrain.log[155365] INFO Running 408 steps with a timestep of 0.5 fs
2024-03-21 23:20:43 hpcnode82 mlptrain.log[155362] INFO Running 408 steps with a timestep of 0.5 fs
2024-03-21 23:20:49 hpcnode82 mlptrain.log[155359] INFO Running 408 steps with a timestep of 0.5 fs
2024-03-21 23:20:52 hpcnode82 mlptrain.log[155366] INFO Running 408 steps with a timestep of 0.5 fs
2024-03-21 23:20:58 hpcnode82 mlptrain.log[155363] INFO Running 408 steps with a timestep of 0.5 fs
2024-03-21 23:21:08 hpcnode82 mlptrain.log[155361] INFO Running MLP MD
2024-03-21 23:21:08 hpcnode82 mlptrain.log[155361] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:08 hpcnode82 mlptrain.log[155361] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:09 hpcnode82 mlptrain.log[155365] INFO Running MLP MD
2024-03-21 23:21:09 hpcnode82 mlptrain.log[155365] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:09 hpcnode82 mlptrain.log[155365] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:09 hpcnode82 mlptrain.log[155360] INFO Running MLP MD
2024-03-21 23:21:09 hpcnode82 mlptrain.log[155364] INFO Running MLP MD
2024-03-21 23:21:09 hpcnode82 mlptrain.log[155360] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:09 hpcnode82 mlptrain.log[155360] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:09 hpcnode82 mlptrain.log[155364] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:09 hpcnode82 mlptrain.log[155364] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:09 hpcnode82 mlptrain.log[155367] INFO Running MLP MD
2024-03-21 23:21:09 hpcnode82 mlptrain.log[155367] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:09 hpcnode82 mlptrain.log[155367] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:10 hpcnode82 mlptrain.log[155368] INFO Running MLP MD
2024-03-21 23:21:10 hpcnode82 mlptrain.log[155368] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:10 hpcnode82 mlptrain.log[155368] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:10 hpcnode82 mlptrain.log[155362] INFO Running MLP MD
2024-03-21 23:21:10 hpcnode82 mlptrain.log[155362] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:10 hpcnode82 mlptrain.log[155362] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:11 hpcnode82 mlptrain.log[155361] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 23:21:12 hpcnode82 mlptrain.log[155365] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 23:21:12 hpcnode82 mlptrain.log[155360] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 23:21:12 hpcnode82 mlptrain.log[155367] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 23:21:12 hpcnode82 mlptrain.log[155364] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 23:21:12 hpcnode82 mlptrain.log[155361] INFO Running MLP MD
2024-03-21 23:21:12 hpcnode82 mlptrain.log[155361] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:12 hpcnode82 mlptrain.log[155361] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:13 hpcnode82 mlptrain.log[155368] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 23:21:13 hpcnode82 mlptrain.log[155365] INFO Running MLP MD
2024-03-21 23:21:13 hpcnode82 mlptrain.log[155365] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:13 hpcnode82 mlptrain.log[155365] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:13 hpcnode82 mlptrain.log[155360] INFO Running MLP MD
2024-03-21 23:21:13 hpcnode82 mlptrain.log[155360] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:13 hpcnode82 mlptrain.log[155360] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:13 hpcnode82 mlptrain.log[155362] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 23:21:13 hpcnode82 mlptrain.log[155367] INFO Running MLP MD
2024-03-21 23:21:13 hpcnode82 mlptrain.log[155367] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:13 hpcnode82 mlptrain.log[155367] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:13 hpcnode82 mlptrain.log[155364] INFO Running MLP MD
2024-03-21 23:21:13 hpcnode82 mlptrain.log[155364] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:13 hpcnode82 mlptrain.log[155364] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:14 hpcnode82 mlptrain.log[155368] INFO Running MLP MD
2024-03-21 23:21:14 hpcnode82 mlptrain.log[155368] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:14 hpcnode82 mlptrain.log[155368] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:14 hpcnode82 mlptrain.log[155362] INFO Running MLP MD
2024-03-21 23:21:14 hpcnode82 mlptrain.log[155362] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:14 hpcnode82 mlptrain.log[155362] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:15 hpcnode82 mlptrain.log[155361] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 23:21:16 hpcnode82 mlptrain.log[155365] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 23:21:16 hpcnode82 mlptrain.log[155367] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 23:21:16 hpcnode82 mlptrain.log[155360] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 23:21:17 hpcnode82 mlptrain.log[155364] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 23:21:17 hpcnode82 mlptrain.log[155368] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 23:21:17 hpcnode82 mlptrain.log[155359] INFO Running MLP MD
2024-03-21 23:21:17 hpcnode82 mlptrain.log[155359] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:17 hpcnode82 mlptrain.log[155359] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:17 hpcnode82 mlptrain.log[155362] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 23:21:18 hpcnode82 mlptrain.log[155361] INFO Running MLP MD
2024-03-21 23:21:18 hpcnode82 mlptrain.log[155361] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:18 hpcnode82 mlptrain.log[155361] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:18 hpcnode82 mlptrain.log[155365] INFO Running MLP MD
2024-03-21 23:21:18 hpcnode82 mlptrain.log[155365] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:18 hpcnode82 mlptrain.log[155365] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:18 hpcnode82 mlptrain.log[155367] INFO Running MLP MD
2024-03-21 23:21:18 hpcnode82 mlptrain.log[155367] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:18 hpcnode82 mlptrain.log[155367] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:18 hpcnode82 mlptrain.log[155360] INFO Running MLP MD
2024-03-21 23:21:18 hpcnode82 mlptrain.log[155360] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:18 hpcnode82 mlptrain.log[155360] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:19 hpcnode82 mlptrain.log[155366] INFO Running MLP MD
2024-03-21 23:21:19 hpcnode82 mlptrain.log[155366] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:19 hpcnode82 mlptrain.log[155366] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:19 hpcnode82 mlptrain.log[155364] INFO Running MLP MD
2024-03-21 23:21:19 hpcnode82 mlptrain.log[155364] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:19 hpcnode82 mlptrain.log[155364] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:19 hpcnode82 mlptrain.log[155368] INFO Running MLP MD
2024-03-21 23:21:19 hpcnode82 mlptrain.log[155368] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:19 hpcnode82 mlptrain.log[155368] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:20 hpcnode82 mlptrain.log[155362] INFO Running MLP MD
2024-03-21 23:21:20 hpcnode82 mlptrain.log[155362] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:20 hpcnode82 mlptrain.log[155362] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:20 hpcnode82 mlptrain.log[155359] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 23:21:21 hpcnode82 mlptrain.log[155361] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 23:21:21 hpcnode82 mlptrain.log[155359] INFO Running MLP MD
2024-03-21 23:21:21 hpcnode82 mlptrain.log[155359] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:21 hpcnode82 mlptrain.log[155359] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:22 hpcnode82 mlptrain.log[155365] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 23:21:22 hpcnode82 mlptrain.log[155360] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 23:21:22 hpcnode82 mlptrain.log[155367] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 23:21:22 hpcnode82 mlptrain.log[155366] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 23:21:22 hpcnode82 mlptrain.log[155364] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 23:21:22 hpcnode82 mlptrain.log[155368] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 23:21:23 hpcnode82 mlptrain.log[155362] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 23:21:23 hpcnode82 mlptrain.log[155366] INFO Running MLP MD
2024-03-21 23:21:23 hpcnode82 mlptrain.log[155366] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:23 hpcnode82 mlptrain.log[155366] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:24 hpcnode82 mlptrain.log[155359] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 23:21:26 hpcnode82 mlptrain.log[155366] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 23:21:26 hpcnode82 mlptrain.log[155359] INFO Running MLP MD
2024-03-21 23:21:26 hpcnode82 mlptrain.log[155359] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:26 hpcnode82 mlptrain.log[155359] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:26 hpcnode82 mlptrain.log[155363] INFO Running MLP MD
2024-03-21 23:21:26 hpcnode82 mlptrain.log[155363] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:26 hpcnode82 mlptrain.log[155363] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:27 hpcnode82 mlptrain.log[155361] INFO Running MLP MD
2024-03-21 23:21:27 hpcnode82 mlptrain.log[155361] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:27 hpcnode82 mlptrain.log[155361] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:27 hpcnode82 mlptrain.log[155365] INFO Running MLP MD
2024-03-21 23:21:27 hpcnode82 mlptrain.log[155365] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:27 hpcnode82 mlptrain.log[155365] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:28 hpcnode82 mlptrain.log[155367] INFO Running MLP MD
2024-03-21 23:21:28 hpcnode82 mlptrain.log[155367] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:28 hpcnode82 mlptrain.log[155367] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:28 hpcnode82 mlptrain.log[155360] INFO Running MLP MD
2024-03-21 23:21:28 hpcnode82 mlptrain.log[155360] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:28 hpcnode82 mlptrain.log[155360] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:28 hpcnode82 mlptrain.log[155364] INFO Running MLP MD
2024-03-21 23:21:28 hpcnode82 mlptrain.log[155364] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:28 hpcnode82 mlptrain.log[155364] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:28 hpcnode82 mlptrain.log[155366] INFO Running MLP MD
2024-03-21 23:21:28 hpcnode82 mlptrain.log[155366] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:28 hpcnode82 mlptrain.log[155366] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:28 hpcnode82 mlptrain.log[155368] INFO Running MLP MD
2024-03-21 23:21:28 hpcnode82 mlptrain.log[155368] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:28 hpcnode82 mlptrain.log[155368] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:29 hpcnode82 mlptrain.log[155362] INFO Running MLP MD
2024-03-21 23:21:29 hpcnode82 mlptrain.log[155362] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:29 hpcnode82 mlptrain.log[155362] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:30 hpcnode82 mlptrain.log[155363] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-21 23:21:30 hpcnode82 mlptrain.log[155361] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 23:21:30 hpcnode82 mlptrain.log[155359] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 23:21:31 hpcnode82 mlptrain.log[155367] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 23:21:31 hpcnode82 mlptrain.log[155363] INFO Running MLP MD
2024-03-21 23:21:31 hpcnode82 mlptrain.log[155363] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:31 hpcnode82 mlptrain.log[155363] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:31 hpcnode82 mlptrain.log[155365] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 23:21:31 hpcnode82 mlptrain.log[155360] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 23:21:31 hpcnode82 mlptrain.log[155368] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 23:21:31 hpcnode82 mlptrain.log[155364] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 23:21:32 hpcnode82 mlptrain.log[155366] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 23:21:32 hpcnode82 mlptrain.log[155362] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 23:21:34 hpcnode82 mlptrain.log[155363] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-21 23:21:36 hpcnode82 mlptrain.log[155359] INFO Running MLP MD
2024-03-21 23:21:36 hpcnode82 mlptrain.log[155359] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:36 hpcnode82 mlptrain.log[155359] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:36 hpcnode82 mlptrain.log[155363] INFO Running MLP MD
2024-03-21 23:21:36 hpcnode82 mlptrain.log[155363] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:36 hpcnode82 mlptrain.log[155363] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:38 hpcnode82 mlptrain.log[155366] INFO Running MLP MD
2024-03-21 23:21:38 hpcnode82 mlptrain.log[155366] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:38 hpcnode82 mlptrain.log[155366] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:39 hpcnode82 mlptrain.log[155359] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 23:21:39 hpcnode82 mlptrain.log[155363] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-21 23:21:41 hpcnode82 mlptrain.log[155366] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 23:21:42 hpcnode82 mlptrain.log[155361] INFO Running MLP MD
2024-03-21 23:21:42 hpcnode82 mlptrain.log[155361] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:42 hpcnode82 mlptrain.log[155361] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:43 hpcnode82 mlptrain.log[155365] INFO Running MLP MD
2024-03-21 23:21:43 hpcnode82 mlptrain.log[155365] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:43 hpcnode82 mlptrain.log[155365] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:43 hpcnode82 mlptrain.log[155367] INFO Running MLP MD
2024-03-21 23:21:43 hpcnode82 mlptrain.log[155367] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:43 hpcnode82 mlptrain.log[155367] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:43 hpcnode82 mlptrain.log[155360] INFO Running MLP MD
2024-03-21 23:21:43 hpcnode82 mlptrain.log[155360] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:43 hpcnode82 mlptrain.log[155360] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:44 hpcnode82 mlptrain.log[155364] INFO Running MLP MD
2024-03-21 23:21:44 hpcnode82 mlptrain.log[155364] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:44 hpcnode82 mlptrain.log[155364] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:44 hpcnode82 mlptrain.log[155368] INFO Running MLP MD
2024-03-21 23:21:44 hpcnode82 mlptrain.log[155368] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:44 hpcnode82 mlptrain.log[155368] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:44 hpcnode82 mlptrain.log[155362] INFO Running MLP MD
2024-03-21 23:21:44 hpcnode82 mlptrain.log[155362] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:44 hpcnode82 mlptrain.log[155362] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:45 hpcnode82 mlptrain.log[155361] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 23:21:45 hpcnode82 mlptrain.log[155363] INFO Running MLP MD
2024-03-21 23:21:45 hpcnode82 mlptrain.log[155363] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:45 hpcnode82 mlptrain.log[155363] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:46 hpcnode82 mlptrain.log[155365] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 23:21:46 hpcnode82 mlptrain.log[155360] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 23:21:46 hpcnode82 mlptrain.log[155367] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 23:21:47 hpcnode82 mlptrain.log[155362] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 23:21:47 hpcnode82 mlptrain.log[155364] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 23:21:47 hpcnode82 mlptrain.log[155368] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 23:21:49 hpcnode82 mlptrain.log[155363] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-21 23:21:51 hpcnode82 mlptrain.log[155359] INFO Running MLP MD
2024-03-21 23:21:51 hpcnode82 mlptrain.log[155359] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:51 hpcnode82 mlptrain.log[155359] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:53 hpcnode82 mlptrain.log[155366] INFO Running MLP MD
2024-03-21 23:21:53 hpcnode82 mlptrain.log[155366] INFO Using 1 core(s) for MLP MD
2024-03-21 23:21:53 hpcnode82 mlptrain.log[155366] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:21:54 hpcnode82 mlptrain.log[155359] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 23:21:57 hpcnode82 mlptrain.log[155366] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 23:22:01 hpcnode82 mlptrain.log[155363] INFO Running MLP MD
2024-03-21 23:22:01 hpcnode82 mlptrain.log[155363] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:01 hpcnode82 mlptrain.log[155363] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:01 hpcnode82 mlptrain.log[155367] INFO Running MLP MD
2024-03-21 23:22:02 hpcnode82 mlptrain.log[155367] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:02 hpcnode82 mlptrain.log[155367] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:02 hpcnode82 mlptrain.log[155361] INFO Running MLP MD
2024-03-21 23:22:02 hpcnode82 mlptrain.log[155361] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:02 hpcnode82 mlptrain.log[155361] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:02 hpcnode82 mlptrain.log[155365] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 23:22:02 hpcnode82 autode.log.log[155365] INFO Calculation is in the gas phase
2024-03-21 23:22:02 hpcnode82 autode.log.log[155365] INFO Running calculation tmp_orca
2024-03-21 23:22:02 hpcnode82 autode.log.log[155365] INFO Generating input file(s) for tmp_orca
2024-03-21 23:22:02 hpcnode82 autode.log.log[155365] INFO No calculations have been performed here yet
2024-03-21 23:22:02 hpcnode82 autode.log.log[155365] INFO Running tmp_orca.inp using orca
2024-03-21 23:22:02 hpcnode82 autode.log.log[155365] INFO Setting the availability of ORCA
2024-03-21 23:22:02 hpcnode82 autode.log.log[155365] INFO ORCA is available
2024-03-21 23:22:02 hpcnode82 autode.log.log[155365] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmppb7mgke5
2024-03-21 23:22:02 hpcnode82 autode.log.log[155365] INFO Copying ['tmp_orca.inp']
2024-03-21 23:22:02 hpcnode82 autode.log.log[155365] INFO Function   ...running
2024-03-21 23:22:02 hpcnode82 mlptrain.log[155360] INFO Running MLP MD
2024-03-21 23:22:02 hpcnode82 mlptrain.log[155360] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:02 hpcnode82 mlptrain.log[155360] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:02 hpcnode82 mlptrain.log[155362] INFO Running MLP MD
2024-03-21 23:22:02 hpcnode82 mlptrain.log[155362] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:02 hpcnode82 mlptrain.log[155362] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:03 hpcnode82 mlptrain.log[155364] INFO Running MLP MD
2024-03-21 23:22:03 hpcnode82 mlptrain.log[155364] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:03 hpcnode82 mlptrain.log[155364] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:03 hpcnode82 mlptrain.log[155368] INFO Running MLP MD
2024-03-21 23:22:03 hpcnode82 mlptrain.log[155368] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:03 hpcnode82 mlptrain.log[155368] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:04 hpcnode82 mlptrain.log[155363] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-21 23:22:04 hpcnode82 mlptrain.log[155367] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 23:22:05 hpcnode82 mlptrain.log[155361] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 23:22:05 hpcnode82 mlptrain.log[155360] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 23:22:06 hpcnode82 mlptrain.log[155362] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 23:22:06 hpcnode82 mlptrain.log[155368] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 23:22:06 hpcnode82 mlptrain.log[155364] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 23:22:11 hpcnode82 mlptrain.log[155359] INFO Running MLP MD
2024-03-21 23:22:11 hpcnode82 mlptrain.log[155359] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:11 hpcnode82 mlptrain.log[155359] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:12 hpcnode82 mlptrain.log[155366] INFO Running MLP MD
2024-03-21 23:22:12 hpcnode82 mlptrain.log[155366] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:12 hpcnode82 mlptrain.log[155366] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:14 hpcnode82 mlptrain.log[155359] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 23:22:15 hpcnode82 mlptrain.log[155366] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 23:22:20 hpcnode82 mlptrain.log[155363] INFO Running MLP MD
2024-03-21 23:22:20 hpcnode82 mlptrain.log[155363] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:20 hpcnode82 mlptrain.log[155363] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:24 hpcnode82 mlptrain.log[155363] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-21 23:22:25 hpcnode82 mlptrain.log[155367] INFO Running MLP MD
2024-03-21 23:22:25 hpcnode82 mlptrain.log[155367] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:25 hpcnode82 mlptrain.log[155367] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:25 hpcnode82 mlptrain.log[155362] INFO Running MLP MD
2024-03-21 23:22:25 hpcnode82 mlptrain.log[155362] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:25 hpcnode82 mlptrain.log[155362] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:25 hpcnode82 mlptrain.log[155361] INFO Running MLP MD
2024-03-21 23:22:25 hpcnode82 mlptrain.log[155361] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:25 hpcnode82 mlptrain.log[155361] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:26 hpcnode82 mlptrain.log[155360] INFO Running MLP MD
2024-03-21 23:22:26 hpcnode82 mlptrain.log[155360] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:26 hpcnode82 mlptrain.log[155360] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:27 hpcnode82 mlptrain.log[155368] INFO Running MLP MD
2024-03-21 23:22:27 hpcnode82 mlptrain.log[155368] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:27 hpcnode82 mlptrain.log[155368] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:27 hpcnode82 mlptrain.log[155364] INFO Running MLP MD
2024-03-21 23:22:27 hpcnode82 mlptrain.log[155364] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:27 hpcnode82 mlptrain.log[155364] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:28 hpcnode82 mlptrain.log[155367] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 23:22:28 hpcnode82 mlptrain.log[155362] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 23:22:29 hpcnode82 mlptrain.log[155360] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 23:22:29 hpcnode82 mlptrain.log[155361] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 23:22:30 hpcnode82 mlptrain.log[155368] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 23:22:31 hpcnode82 mlptrain.log[155364] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 23:22:35 hpcnode82 mlptrain.log[155359] INFO Running MLP MD
2024-03-21 23:22:35 hpcnode82 mlptrain.log[155359] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:35 hpcnode82 mlptrain.log[155359] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:35 hpcnode82 mlptrain.log[155366] INFO Running MLP MD
2024-03-21 23:22:35 hpcnode82 mlptrain.log[155366] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:35 hpcnode82 mlptrain.log[155366] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:38 hpcnode82 mlptrain.log[155359] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 23:22:39 hpcnode82 mlptrain.log[155366] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 23:22:45 hpcnode82 mlptrain.log[155363] INFO Running MLP MD
2024-03-21 23:22:45 hpcnode82 mlptrain.log[155363] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:45 hpcnode82 mlptrain.log[155363] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:48 hpcnode82 mlptrain.log[155363] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-21 23:22:55 hpcnode82 mlptrain.log[155367] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 23:22:55 hpcnode82 mlptrain.log[155362] INFO Running MLP MD
2024-03-21 23:22:55 hpcnode82 mlptrain.log[155362] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:55 hpcnode82 mlptrain.log[155362] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:56 hpcnode82 mlptrain.log[155361] INFO Running MLP MD
2024-03-21 23:22:56 hpcnode82 mlptrain.log[155361] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:56 hpcnode82 mlptrain.log[155361] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:56 hpcnode82 mlptrain.log[155360] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 23:22:58 hpcnode82 mlptrain.log[155362] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-21 23:22:58 hpcnode82 mlptrain.log[155364] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 23:22:58 hpcnode82 autode.log.log[155364] INFO Calculation is in the gas phase
2024-03-21 23:22:58 hpcnode82 autode.log.log[155364] INFO Running calculation tmp_orca
2024-03-21 23:22:58 hpcnode82 autode.log.log[155364] INFO Generating input file(s) for tmp_orca
2024-03-21 23:22:58 hpcnode82 autode.log.log[155364] INFO No calculations have been performed here yet
2024-03-21 23:22:58 hpcnode82 autode.log.log[155364] INFO Running tmp_orca.inp using orca
2024-03-21 23:22:58 hpcnode82 autode.log.log[155364] INFO Setting the availability of ORCA
2024-03-21 23:22:58 hpcnode82 autode.log.log[155364] INFO ORCA is available
2024-03-21 23:22:58 hpcnode82 autode.log.log[155364] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpm0qeyrdz
2024-03-21 23:22:58 hpcnode82 autode.log.log[155364] INFO Copying ['tmp_orca.inp']
2024-03-21 23:22:58 hpcnode82 autode.log.log[155364] INFO Function   ...running
2024-03-21 23:22:59 hpcnode82 mlptrain.log[155368] INFO Running MLP MD
2024-03-21 23:22:59 hpcnode82 mlptrain.log[155368] INFO Using 1 core(s) for MLP MD
2024-03-21 23:22:59 hpcnode82 mlptrain.log[155368] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:22:59 hpcnode82 mlptrain.log[155361] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-21 23:23:02 hpcnode82 mlptrain.log[155368] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-21 23:23:04 hpcnode82 mlptrain.log[155366] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 23:23:06 hpcnode82 mlptrain.log[155359] INFO Running MLP MD
2024-03-21 23:23:06 hpcnode82 mlptrain.log[155359] INFO Using 1 core(s) for MLP MD
2024-03-21 23:23:06 hpcnode82 mlptrain.log[155359] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:23:08 hpcnode82 mlptrain.log[155367] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 23:23:08 hpcnode82 autode.log.log[155367] INFO Calculation is in the gas phase
2024-03-21 23:23:08 hpcnode82 autode.log.log[155367] INFO Running calculation tmp_orca
2024-03-21 23:23:08 hpcnode82 autode.log.log[155367] INFO Generating input file(s) for tmp_orca
2024-03-21 23:23:08 hpcnode82 autode.log.log[155367] INFO No calculations have been performed here yet
2024-03-21 23:23:08 hpcnode82 autode.log.log[155367] INFO Running tmp_orca.inp using orca
2024-03-21 23:23:08 hpcnode82 autode.log.log[155367] INFO Setting the availability of ORCA
2024-03-21 23:23:08 hpcnode82 autode.log.log[155367] INFO ORCA is available
2024-03-21 23:23:08 hpcnode82 autode.log.log[155367] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpfnt4qw4n
2024-03-21 23:23:08 hpcnode82 autode.log.log[155367] INFO Copying ['tmp_orca.inp']
2024-03-21 23:23:08 hpcnode82 autode.log.log[155367] INFO Function   ...running
2024-03-21 23:23:09 hpcnode82 mlptrain.log[155359] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-21 23:23:09 hpcnode82 mlptrain.log[155360] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 23:23:09 hpcnode82 autode.log.log[155360] INFO Calculation is in the gas phase
2024-03-21 23:23:09 hpcnode82 autode.log.log[155360] INFO Running calculation tmp_orca
2024-03-21 23:23:09 hpcnode82 autode.log.log[155360] INFO Generating input file(s) for tmp_orca
2024-03-21 23:23:09 hpcnode82 autode.log.log[155360] INFO No calculations have been performed here yet
2024-03-21 23:23:09 hpcnode82 autode.log.log[155360] INFO Running tmp_orca.inp using orca
2024-03-21 23:23:09 hpcnode82 autode.log.log[155360] INFO Setting the availability of ORCA
2024-03-21 23:23:09 hpcnode82 autode.log.log[155360] INFO ORCA is available
2024-03-21 23:23:09 hpcnode82 autode.log.log[155360] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpybb9qgab
2024-03-21 23:23:09 hpcnode82 autode.log.log[155360] INFO Copying ['tmp_orca.inp']
2024-03-21 23:23:09 hpcnode82 autode.log.log[155360] INFO Function   ...running
2024-03-21 23:23:17 hpcnode82 mlptrain.log[155363] INFO Running MLP MD
2024-03-21 23:23:17 hpcnode82 mlptrain.log[155363] INFO Using 1 core(s) for MLP MD
2024-03-21 23:23:17 hpcnode82 mlptrain.log[155363] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:23:20 hpcnode82 mlptrain.log[155363] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-21 23:23:24 hpcnode82 mlptrain.log[155366] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 23:23:24 hpcnode82 autode.log.log[155366] INFO Calculation is in the gas phase
2024-03-21 23:23:24 hpcnode82 autode.log.log[155366] INFO Running calculation tmp_orca
2024-03-21 23:23:24 hpcnode82 autode.log.log[155366] INFO Generating input file(s) for tmp_orca
2024-03-21 23:23:24 hpcnode82 autode.log.log[155366] INFO No calculations have been performed here yet
2024-03-21 23:23:24 hpcnode82 autode.log.log[155366] INFO Running tmp_orca.inp using orca
2024-03-21 23:23:24 hpcnode82 autode.log.log[155366] INFO Setting the availability of ORCA
2024-03-21 23:23:24 hpcnode82 autode.log.log[155366] INFO ORCA is available
2024-03-21 23:23:24 hpcnode82 autode.log.log[155366] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpbocrdwqi
2024-03-21 23:23:24 hpcnode82 autode.log.log[155366] INFO Copying ['tmp_orca.inp']
2024-03-21 23:23:24 hpcnode82 autode.log.log[155366] INFO Function   ...running
2024-03-21 23:23:35 hpcnode82 mlptrain.log[155362] INFO Running MLP MD
2024-03-21 23:23:35 hpcnode82 mlptrain.log[155362] INFO Using 1 core(s) for MLP MD
2024-03-21 23:23:35 hpcnode82 mlptrain.log[155362] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:23:36 hpcnode82 mlptrain.log[155361] INFO Running MLP MD
2024-03-21 23:23:36 hpcnode82 mlptrain.log[155361] INFO Using 1 core(s) for MLP MD
2024-03-21 23:23:36 hpcnode82 mlptrain.log[155361] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:23:37 hpcnode82 mlptrain.log[155362] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-21 23:23:38 hpcnode82 mlptrain.log[155368] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 23:23:38 hpcnode82 autode.log.log[155368] INFO Calculation is in the gas phase
2024-03-21 23:23:38 hpcnode82 autode.log.log[155368] INFO Running calculation tmp_orca
2024-03-21 23:23:38 hpcnode82 autode.log.log[155368] INFO Generating input file(s) for tmp_orca
2024-03-21 23:23:38 hpcnode82 autode.log.log[155368] INFO No calculations have been performed here yet
2024-03-21 23:23:38 hpcnode82 autode.log.log[155368] INFO Running tmp_orca.inp using orca
2024-03-21 23:23:38 hpcnode82 autode.log.log[155368] INFO Setting the availability of ORCA
2024-03-21 23:23:38 hpcnode82 autode.log.log[155368] INFO ORCA is available
2024-03-21 23:23:38 hpcnode82 autode.log.log[155368] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpcohcvjm0
2024-03-21 23:23:38 hpcnode82 autode.log.log[155368] INFO Copying ['tmp_orca.inp']
2024-03-21 23:23:38 hpcnode82 autode.log.log[155368] INFO Function   ...running
2024-03-21 23:23:39 hpcnode82 mlptrain.log[155361] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-21 23:23:45 hpcnode82 mlptrain.log[155359] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 23:23:55 hpcnode82 mlptrain.log[155359] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 23:23:55 hpcnode82 autode.log.log[155359] INFO Calculation is in the gas phase
2024-03-21 23:23:55 hpcnode82 autode.log.log[155359] INFO Running calculation tmp_orca
2024-03-21 23:23:55 hpcnode82 autode.log.log[155359] INFO Generating input file(s) for tmp_orca
2024-03-21 23:23:55 hpcnode82 autode.log.log[155359] INFO No calculations have been performed here yet
2024-03-21 23:23:55 hpcnode82 autode.log.log[155359] INFO Running tmp_orca.inp using orca
2024-03-21 23:23:55 hpcnode82 autode.log.log[155359] INFO Setting the availability of ORCA
2024-03-21 23:23:55 hpcnode82 autode.log.log[155359] INFO ORCA is available
2024-03-21 23:23:55 hpcnode82 autode.log.log[155359] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmper59jfk4
2024-03-21 23:23:55 hpcnode82 autode.log.log[155359] INFO Copying ['tmp_orca.inp']
2024-03-21 23:23:55 hpcnode82 autode.log.log[155359] INFO Function   ...running
2024-03-21 23:23:56 hpcnode82 mlptrain.log[155363] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 23:23:56 hpcnode82 autode.log.log[155363] INFO Calculation is in the gas phase
2024-03-21 23:23:56 hpcnode82 autode.log.log[155363] INFO Running calculation tmp_orca
2024-03-21 23:23:56 hpcnode82 autode.log.log[155363] INFO Generating input file(s) for tmp_orca
2024-03-21 23:23:56 hpcnode82 autode.log.log[155363] INFO No calculations have been performed here yet
2024-03-21 23:23:56 hpcnode82 autode.log.log[155363] INFO Running tmp_orca.inp using orca
2024-03-21 23:23:56 hpcnode82 autode.log.log[155363] INFO Setting the availability of ORCA
2024-03-21 23:23:56 hpcnode82 autode.log.log[155363] INFO ORCA is available
2024-03-21 23:23:56 hpcnode82 autode.log.log[155363] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmptmaq3kbt
2024-03-21 23:23:56 hpcnode82 autode.log.log[155363] INFO Copying ['tmp_orca.inp']
2024-03-21 23:23:56 hpcnode82 autode.log.log[155363] INFO Function   ...running
2024-03-21 23:24:20 hpcnode82 mlptrain.log[155362] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 23:24:30 hpcnode82 mlptrain.log[155361] INFO Running MLP MD
2024-03-21 23:24:30 hpcnode82 mlptrain.log[155361] INFO Using 1 core(s) for MLP MD
2024-03-21 23:24:30 hpcnode82 mlptrain.log[155361] INFO Initialising initial velocities for 300.0 K
2024-03-21 23:24:33 hpcnode82 mlptrain.log[155361] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-21 23:24:54 hpcnode82 mlptrain.log[155362] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 23:24:54 hpcnode82 autode.log.log[155362] INFO Calculation is in the gas phase
2024-03-21 23:24:54 hpcnode82 autode.log.log[155362] INFO Running calculation tmp_orca
2024-03-21 23:24:54 hpcnode82 autode.log.log[155362] INFO Generating input file(s) for tmp_orca
2024-03-21 23:24:54 hpcnode82 autode.log.log[155362] INFO No calculations have been performed here yet
2024-03-21 23:24:54 hpcnode82 autode.log.log[155362] INFO Running tmp_orca.inp using orca
2024-03-21 23:24:54 hpcnode82 autode.log.log[155362] INFO Setting the availability of ORCA
2024-03-21 23:24:54 hpcnode82 autode.log.log[155362] INFO ORCA is available
2024-03-21 23:24:54 hpcnode82 autode.log.log[155362] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpolv5reor
2024-03-21 23:24:54 hpcnode82 autode.log.log[155362] INFO Copying ['tmp_orca.inp']
2024-03-21 23:24:54 hpcnode82 autode.log.log[155362] INFO Function   ...running
2024-03-21 23:25:35 hpcnode82 mlptrain.log[155361] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-21 23:26:06 hpcnode82 mlptrain.log[155361] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-21 23:26:06 hpcnode82 autode.log.log[155361] INFO Calculation is in the gas phase
2024-03-21 23:26:06 hpcnode82 autode.log.log[155361] INFO Running calculation tmp_orca
2024-03-21 23:26:06 hpcnode82 autode.log.log[155361] INFO Generating input file(s) for tmp_orca
2024-03-21 23:26:06 hpcnode82 autode.log.log[155361] INFO No calculations have been performed here yet
2024-03-21 23:26:06 hpcnode82 autode.log.log[155361] INFO Running tmp_orca.inp using orca
2024-03-21 23:26:06 hpcnode82 autode.log.log[155361] INFO Setting the availability of ORCA
2024-03-21 23:26:06 hpcnode82 autode.log.log[155361] INFO ORCA is available
2024-03-21 23:26:06 hpcnode82 autode.log.log[155361] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmppzdhiu0y
2024-03-21 23:26:06 hpcnode82 autode.log.log[155361] INFO Copying ['tmp_orca.inp']
2024-03-21 23:26:06 hpcnode82 autode.log.log[155361] INFO Function   ...running
2024-03-22 00:05:44 hpcnode82 autode.log.log[155367] INFO            ...done
2024-03-22 00:05:44 hpcnode82 autode.log.log[155367] INFO Copying back tmp_orca.inp
2024-03-22 00:05:44 hpcnode82 autode.log.log[155367] INFO Copying back tmp_orca.out
2024-03-22 00:05:44 hpcnode82 autode.log.log[155367] INFO Copying back tmp_orca.xyz
2024-03-22 00:05:44 hpcnode82 autode.log.log[155367] INFO Removing temporary directory
2024-03-22 00:05:44 hpcnode82 autode.log.log[155367] INFO Keeping input files
2024-03-22 00:05:44 hpcnode82 autode.log.log[155367] INFO Setting output file lines
2024-03-22 00:05:44 hpcnode82 autode.log.log[155367] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 00:05:44 hpcnode82 autode.log.log[155367] INFO Getting gradients from tmp_orca.out
2024-03-22 00:05:44 hpcnode82 autode.log.log[155367] INFO Getting energy from tmp_orca.out
2024-03-22 00:05:44 hpcnode82 autode.log.log[155367] INFO Checking for tmp_orca.out normal termination
2024-03-22 00:05:44 hpcnode82 autode.log.log[155367] INFO orca terminated normally
2024-03-22 00:05:44 hpcnode82 autode.log.log[155367] INFO Getting atomic charges from tmp_orca.out
2024-03-22 00:06:54 hpcnode82 autode.log.log[155360] INFO            ...done
2024-03-22 00:06:54 hpcnode82 autode.log.log[155360] INFO Copying back tmp_orca.inp
2024-03-22 00:06:54 hpcnode82 autode.log.log[155360] INFO Copying back tmp_orca.out
2024-03-22 00:06:54 hpcnode82 autode.log.log[155360] INFO Copying back tmp_orca.xyz
2024-03-22 00:06:54 hpcnode82 autode.log.log[155360] INFO Removing temporary directory
2024-03-22 00:06:54 hpcnode82 autode.log.log[155360] INFO Keeping input files
2024-03-22 00:06:54 hpcnode82 autode.log.log[155360] INFO Setting output file lines
2024-03-22 00:06:54 hpcnode82 autode.log.log[155360] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 00:06:54 hpcnode82 autode.log.log[155360] INFO Getting gradients from tmp_orca.out
2024-03-22 00:06:54 hpcnode82 autode.log.log[155360] INFO Getting energy from tmp_orca.out
2024-03-22 00:06:54 hpcnode82 autode.log.log[155360] INFO Checking for tmp_orca.out normal termination
2024-03-22 00:06:54 hpcnode82 autode.log.log[155360] INFO orca terminated normally
2024-03-22 00:06:54 hpcnode82 autode.log.log[155360] INFO Getting atomic charges from tmp_orca.out
2024-03-22 00:07:50 hpcnode82 autode.log.log[155366] INFO            ...done
2024-03-22 00:07:50 hpcnode82 autode.log.log[155366] INFO Copying back tmp_orca.inp
2024-03-22 00:07:50 hpcnode82 autode.log.log[155366] INFO Copying back tmp_orca.out
2024-03-22 00:07:50 hpcnode82 autode.log.log[155366] INFO Copying back tmp_orca.xyz
2024-03-22 00:07:50 hpcnode82 autode.log.log[155366] INFO Removing temporary directory
2024-03-22 00:07:50 hpcnode82 autode.log.log[155366] INFO Keeping input files
2024-03-22 00:07:50 hpcnode82 autode.log.log[155366] INFO Setting output file lines
2024-03-22 00:07:50 hpcnode82 autode.log.log[155366] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 00:07:50 hpcnode82 autode.log.log[155366] INFO Getting gradients from tmp_orca.out
2024-03-22 00:07:50 hpcnode82 autode.log.log[155366] INFO Getting energy from tmp_orca.out
2024-03-22 00:07:50 hpcnode82 autode.log.log[155366] INFO Checking for tmp_orca.out normal termination
2024-03-22 00:07:50 hpcnode82 autode.log.log[155366] INFO orca terminated normally
2024-03-22 00:07:50 hpcnode82 autode.log.log[155366] INFO Getting atomic charges from tmp_orca.out
2024-03-22 00:08:49 hpcnode82 autode.log.log[155363] INFO            ...done
2024-03-22 00:08:49 hpcnode82 autode.log.log[155363] INFO Copying back tmp_orca.inp
2024-03-22 00:08:49 hpcnode82 autode.log.log[155363] INFO Copying back tmp_orca.out
2024-03-22 00:08:49 hpcnode82 autode.log.log[155363] INFO Copying back tmp_orca.xyz
2024-03-22 00:08:49 hpcnode82 autode.log.log[155363] INFO Removing temporary directory
2024-03-22 00:08:49 hpcnode82 autode.log.log[155363] INFO Keeping input files
2024-03-22 00:08:49 hpcnode82 autode.log.log[155363] INFO Setting output file lines
2024-03-22 00:08:49 hpcnode82 autode.log.log[155363] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 00:08:49 hpcnode82 autode.log.log[155363] INFO Getting gradients from tmp_orca.out
2024-03-22 00:08:49 hpcnode82 autode.log.log[155363] INFO Getting energy from tmp_orca.out
2024-03-22 00:08:49 hpcnode82 autode.log.log[155363] INFO Checking for tmp_orca.out normal termination
2024-03-22 00:08:49 hpcnode82 autode.log.log[155363] INFO orca terminated normally
2024-03-22 00:08:49 hpcnode82 autode.log.log[155363] INFO Getting atomic charges from tmp_orca.out
2024-03-22 00:09:05 hpcnode82 autode.log.log[155359] INFO            ...done
2024-03-22 00:09:05 hpcnode82 autode.log.log[155359] INFO Copying back tmp_orca.inp
2024-03-22 00:09:05 hpcnode82 autode.log.log[155359] INFO Copying back tmp_orca.out
2024-03-22 00:09:05 hpcnode82 autode.log.log[155359] INFO Copying back tmp_orca.xyz
2024-03-22 00:09:05 hpcnode82 autode.log.log[155359] INFO Removing temporary directory
2024-03-22 00:09:05 hpcnode82 autode.log.log[155359] INFO Keeping input files
2024-03-22 00:09:05 hpcnode82 autode.log.log[155359] INFO Setting output file lines
2024-03-22 00:09:05 hpcnode82 autode.log.log[155359] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 00:09:05 hpcnode82 autode.log.log[155359] INFO Getting gradients from tmp_orca.out
2024-03-22 00:09:05 hpcnode82 autode.log.log[155359] INFO Getting energy from tmp_orca.out
2024-03-22 00:09:05 hpcnode82 autode.log.log[155359] INFO Checking for tmp_orca.out normal termination
2024-03-22 00:09:05 hpcnode82 autode.log.log[155359] INFO orca terminated normally
2024-03-22 00:09:05 hpcnode82 autode.log.log[155359] INFO Getting atomic charges from tmp_orca.out
2024-03-22 00:09:20 hpcnode82 autode.log.log[155361] INFO            ...done
2024-03-22 00:09:20 hpcnode82 autode.log.log[155361] INFO Copying back tmp_orca.inp
2024-03-22 00:09:20 hpcnode82 autode.log.log[155361] INFO Copying back tmp_orca.out
2024-03-22 00:09:20 hpcnode82 autode.log.log[155361] INFO Copying back tmp_orca.xyz
2024-03-22 00:09:20 hpcnode82 autode.log.log[155361] INFO Removing temporary directory
2024-03-22 00:09:20 hpcnode82 autode.log.log[155361] INFO Keeping input files
2024-03-22 00:09:20 hpcnode82 autode.log.log[155361] INFO Setting output file lines
2024-03-22 00:09:20 hpcnode82 autode.log.log[155361] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 00:09:20 hpcnode82 autode.log.log[155361] INFO Getting gradients from tmp_orca.out
2024-03-22 00:09:20 hpcnode82 autode.log.log[155361] INFO Getting energy from tmp_orca.out
2024-03-22 00:09:20 hpcnode82 autode.log.log[155361] INFO Checking for tmp_orca.out normal termination
2024-03-22 00:09:20 hpcnode82 autode.log.log[155361] INFO orca terminated normally
2024-03-22 00:09:20 hpcnode82 autode.log.log[155361] INFO Getting atomic charges from tmp_orca.out
2024-03-22 00:09:28 hpcnode82 autode.log.log[155364] INFO            ...done
2024-03-22 00:09:28 hpcnode82 autode.log.log[155364] INFO Copying back tmp_orca.inp
2024-03-22 00:09:28 hpcnode82 autode.log.log[155364] INFO Copying back tmp_orca.out
2024-03-22 00:09:28 hpcnode82 autode.log.log[155364] INFO Copying back tmp_orca.xyz
2024-03-22 00:09:28 hpcnode82 autode.log.log[155364] INFO Removing temporary directory
2024-03-22 00:09:28 hpcnode82 autode.log.log[155364] INFO Keeping input files
2024-03-22 00:09:28 hpcnode82 autode.log.log[155364] INFO Setting output file lines
2024-03-22 00:09:28 hpcnode82 autode.log.log[155364] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 00:09:28 hpcnode82 autode.log.log[155364] INFO Getting gradients from tmp_orca.out
2024-03-22 00:09:28 hpcnode82 autode.log.log[155364] INFO Getting energy from tmp_orca.out
2024-03-22 00:09:28 hpcnode82 autode.log.log[155364] INFO Checking for tmp_orca.out normal termination
2024-03-22 00:09:28 hpcnode82 autode.log.log[155364] INFO orca terminated normally
2024-03-22 00:09:28 hpcnode82 autode.log.log[155364] INFO Getting atomic charges from tmp_orca.out
2024-03-22 00:09:37 hpcnode82 autode.log.log[155362] INFO            ...done
2024-03-22 00:09:37 hpcnode82 autode.log.log[155362] INFO Copying back tmp_orca.inp
2024-03-22 00:09:37 hpcnode82 autode.log.log[155362] INFO Copying back tmp_orca.out
2024-03-22 00:09:37 hpcnode82 autode.log.log[155362] INFO Copying back tmp_orca.xyz
2024-03-22 00:09:37 hpcnode82 autode.log.log[155362] INFO Removing temporary directory
2024-03-22 00:09:37 hpcnode82 autode.log.log[155362] INFO Keeping input files
2024-03-22 00:09:37 hpcnode82 autode.log.log[155362] INFO Setting output file lines
2024-03-22 00:09:37 hpcnode82 autode.log.log[155362] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 00:09:37 hpcnode82 autode.log.log[155362] INFO Getting gradients from tmp_orca.out
2024-03-22 00:09:37 hpcnode82 autode.log.log[155362] INFO Getting energy from tmp_orca.out
2024-03-22 00:09:37 hpcnode82 autode.log.log[155362] INFO Checking for tmp_orca.out normal termination
2024-03-22 00:09:37 hpcnode82 autode.log.log[155362] INFO orca terminated normally
2024-03-22 00:09:37 hpcnode82 autode.log.log[155362] INFO Getting atomic charges from tmp_orca.out
2024-03-22 00:11:02 hpcnode82 autode.log.log[155368] INFO            ...done
2024-03-22 00:11:02 hpcnode82 autode.log.log[155368] INFO Copying back tmp_orca.inp
2024-03-22 00:11:02 hpcnode82 autode.log.log[155368] INFO Copying back tmp_orca.out
2024-03-22 00:11:02 hpcnode82 autode.log.log[155368] INFO Copying back tmp_orca.xyz
2024-03-22 00:11:02 hpcnode82 autode.log.log[155368] INFO Removing temporary directory
2024-03-22 00:11:02 hpcnode82 autode.log.log[155368] INFO Keeping input files
2024-03-22 00:11:02 hpcnode82 autode.log.log[155368] INFO Setting output file lines
2024-03-22 00:11:02 hpcnode82 autode.log.log[155368] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 00:11:02 hpcnode82 autode.log.log[155368] INFO Getting gradients from tmp_orca.out
2024-03-22 00:11:02 hpcnode82 autode.log.log[155368] INFO Getting energy from tmp_orca.out
2024-03-22 00:11:02 hpcnode82 autode.log.log[155368] INFO Checking for tmp_orca.out normal termination
2024-03-22 00:11:02 hpcnode82 autode.log.log[155368] INFO orca terminated normally
2024-03-22 00:11:02 hpcnode82 autode.log.log[155368] INFO Getting atomic charges from tmp_orca.out
2024-03-22 00:14:19 hpcnode82 autode.log.log[155365] INFO            ...done
2024-03-22 00:14:19 hpcnode82 autode.log.log[155365] INFO Copying back tmp_orca.inp
2024-03-22 00:14:19 hpcnode82 autode.log.log[155365] INFO Copying back tmp_orca.out
2024-03-22 00:14:19 hpcnode82 autode.log.log[155365] INFO Copying back tmp_orca.xyz
2024-03-22 00:14:19 hpcnode82 autode.log.log[155365] INFO Removing temporary directory
2024-03-22 00:14:19 hpcnode82 autode.log.log[155365] INFO Keeping input files
2024-03-22 00:14:19 hpcnode82 autode.log.log[155365] INFO Setting output file lines
2024-03-22 00:14:19 hpcnode82 autode.log.log[155365] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 00:14:19 hpcnode82 autode.log.log[155365] INFO Getting gradients from tmp_orca.out
2024-03-22 00:14:19 hpcnode82 autode.log.log[155365] INFO Getting energy from tmp_orca.out
2024-03-22 00:14:19 hpcnode82 autode.log.log[155365] INFO Checking for tmp_orca.out normal termination
2024-03-22 00:14:19 hpcnode82 autode.log.log[155365] INFO orca terminated normally
2024-03-22 00:14:19 hpcnode82 autode.log.log[155365] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-22 00:14:19 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-22 00:14:19 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-22 00:14:19 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-22 00:14:19 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-22 00:14:20 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *89* training data
2024-03-22 00:17:57 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 3.6 m
2024-03-22 00:17:57 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-22 00:18:03 hpcnode82 mlptrain.log[160642] INFO Running an extra 439.0 fs of MD
2024-03-22 00:18:03 hpcnode82 mlptrain.log[160642] INFO Running MLP MD
2024-03-22 00:18:03 hpcnode82 mlptrain.log[160642] INFO Using 1 core(s) for MLP MD
2024-03-22 00:18:03 hpcnode82 mlptrain.log[160642] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:18:03 hpcnode82 mlptrain.log[160635] INFO Running an extra 439.0 fs of MD
2024-03-22 00:18:03 hpcnode82 mlptrain.log[160635] INFO Running MLP MD
2024-03-22 00:18:03 hpcnode82 mlptrain.log[160635] INFO Using 1 core(s) for MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160635] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160641] INFO Running an extra 439.0 fs of MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160641] INFO Running MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160641] INFO Using 1 core(s) for MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160641] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160640] INFO Running an extra 439.0 fs of MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160640] INFO Running MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160640] INFO Using 1 core(s) for MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160640] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160639] INFO Running an extra 439.0 fs of MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160639] INFO Running MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160639] INFO Using 1 core(s) for MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160639] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160638] INFO Running an extra 439.0 fs of MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160638] INFO Running MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160638] INFO Using 1 core(s) for MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160638] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160636] INFO Running an extra 439.0 fs of MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160636] INFO Running MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160636] INFO Using 1 core(s) for MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160636] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160643] INFO Running an extra 439.0 fs of MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160643] INFO Running MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160643] INFO Using 1 core(s) for MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160643] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160637] INFO Running an extra 439.0 fs of MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160637] INFO Running MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160637] INFO Using 1 core(s) for MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160637] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160634] INFO Running an extra 439.0 fs of MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160634] INFO Running MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160634] INFO Using 1 core(s) for MLP MD
2024-03-22 00:18:04 hpcnode82 mlptrain.log[160634] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-22 00:21:39 hpcnode82 mlptrain.log[160640] INFO Running 882 steps with a timestep of 0.5 fs
2024-03-22 00:21:39 hpcnode82 mlptrain.log[160636] INFO Running 882 steps with a timestep of 0.5 fs
2024-03-22 00:21:39 hpcnode82 mlptrain.log[160634] INFO Running 882 steps with a timestep of 0.5 fs
2024-03-22 00:21:40 hpcnode82 mlptrain.log[160639] INFO Running 882 steps with a timestep of 0.5 fs
2024-03-22 00:21:40 hpcnode82 mlptrain.log[160641] INFO Running 882 steps with a timestep of 0.5 fs
2024-03-22 00:21:41 hpcnode82 mlptrain.log[160643] INFO Running 882 steps with a timestep of 0.5 fs
2024-03-22 00:21:41 hpcnode82 mlptrain.log[160642] INFO Running 882 steps with a timestep of 0.5 fs
2024-03-22 00:21:43 hpcnode82 mlptrain.log[160638] INFO Running 882 steps with a timestep of 0.5 fs
2024-03-22 00:21:48 hpcnode82 mlptrain.log[160635] INFO Running 882 steps with a timestep of 0.5 fs
2024-03-22 00:21:52 hpcnode82 mlptrain.log[160637] INFO Running 882 steps with a timestep of 0.5 fs
2024-03-22 00:22:19 hpcnode82 mlptrain.log[160634] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 00:22:19 hpcnode82 mlptrain.log[160640] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 00:22:19 hpcnode82 autode.log.log[160640] INFO Calculation is in the gas phase
2024-03-22 00:22:19 hpcnode82 autode.log.log[160640] INFO Running calculation tmp_orca
2024-03-22 00:22:19 hpcnode82 autode.log.log[160640] INFO Generating input file(s) for tmp_orca
2024-03-22 00:22:19 hpcnode82 autode.log.log[160640] INFO No calculations have been performed here yet
2024-03-22 00:22:19 hpcnode82 autode.log.log[160640] INFO Running tmp_orca.inp using orca
2024-03-22 00:22:19 hpcnode82 autode.log.log[160640] INFO Setting the availability of ORCA
2024-03-22 00:22:19 hpcnode82 autode.log.log[160640] INFO ORCA is available
2024-03-22 00:22:19 hpcnode82 autode.log.log[160640] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpbyvgeddd
2024-03-22 00:22:19 hpcnode82 autode.log.log[160640] INFO Copying ['tmp_orca.inp']
2024-03-22 00:22:19 hpcnode82 autode.log.log[160640] INFO Function   ...running
2024-03-22 00:22:20 hpcnode82 mlptrain.log[160643] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 00:22:20 hpcnode82 mlptrain.log[160636] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 00:22:20 hpcnode82 autode.log.log[160636] INFO Calculation is in the gas phase
2024-03-22 00:22:20 hpcnode82 autode.log.log[160636] INFO Running calculation tmp_orca
2024-03-22 00:22:20 hpcnode82 autode.log.log[160636] INFO Generating input file(s) for tmp_orca
2024-03-22 00:22:20 hpcnode82 autode.log.log[160636] INFO No calculations have been performed here yet
2024-03-22 00:22:20 hpcnode82 autode.log.log[160636] INFO Running tmp_orca.inp using orca
2024-03-22 00:22:20 hpcnode82 autode.log.log[160636] INFO Setting the availability of ORCA
2024-03-22 00:22:20 hpcnode82 autode.log.log[160636] INFO ORCA is available
2024-03-22 00:22:20 hpcnode82 autode.log.log[160636] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpfhuwl4kh
2024-03-22 00:22:20 hpcnode82 autode.log.log[160636] INFO Copying ['tmp_orca.inp']
2024-03-22 00:22:20 hpcnode82 autode.log.log[160636] INFO Function   ...running
2024-03-22 00:22:21 hpcnode82 mlptrain.log[160641] INFO Running MLP MD
2024-03-22 00:22:21 hpcnode82 mlptrain.log[160641] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:21 hpcnode82 mlptrain.log[160641] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:22 hpcnode82 mlptrain.log[160639] INFO Running MLP MD
2024-03-22 00:22:22 hpcnode82 mlptrain.log[160639] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:22 hpcnode82 mlptrain.log[160639] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:23 hpcnode82 mlptrain.log[160642] INFO Running MLP MD
2024-03-22 00:22:23 hpcnode82 mlptrain.log[160642] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:23 hpcnode82 mlptrain.log[160642] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:24 hpcnode82 mlptrain.log[160641] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 00:22:24 hpcnode82 mlptrain.log[160638] INFO Running MLP MD
2024-03-22 00:22:24 hpcnode82 mlptrain.log[160638] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:24 hpcnode82 mlptrain.log[160638] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:25 hpcnode82 mlptrain.log[160641] INFO Running MLP MD
2024-03-22 00:22:25 hpcnode82 mlptrain.log[160641] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:25 hpcnode82 mlptrain.log[160641] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:25 hpcnode82 mlptrain.log[160639] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 00:22:26 hpcnode82 mlptrain.log[160642] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 00:22:27 hpcnode82 mlptrain.log[160639] INFO Running MLP MD
2024-03-22 00:22:27 hpcnode82 mlptrain.log[160639] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:27 hpcnode82 mlptrain.log[160639] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:27 hpcnode82 mlptrain.log[160638] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 00:22:27 hpcnode82 mlptrain.log[160642] INFO Running MLP MD
2024-03-22 00:22:27 hpcnode82 mlptrain.log[160642] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:27 hpcnode82 mlptrain.log[160642] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:28 hpcnode82 mlptrain.log[160638] INFO Running MLP MD
2024-03-22 00:22:28 hpcnode82 mlptrain.log[160638] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:28 hpcnode82 mlptrain.log[160638] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:28 hpcnode82 mlptrain.log[160641] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 00:22:30 hpcnode82 mlptrain.log[160639] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 00:22:30 hpcnode82 mlptrain.log[160642] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 00:22:31 hpcnode82 mlptrain.log[160641] INFO Running MLP MD
2024-03-22 00:22:31 hpcnode82 mlptrain.log[160641] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:31 hpcnode82 mlptrain.log[160641] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:31 hpcnode82 mlptrain.log[160635] INFO Running MLP MD
2024-03-22 00:22:31 hpcnode82 mlptrain.log[160635] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:31 hpcnode82 mlptrain.log[160635] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:31 hpcnode82 mlptrain.log[160638] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 00:22:32 hpcnode82 mlptrain.log[160637] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 00:22:32 hpcnode82 mlptrain.log[160639] INFO Running MLP MD
2024-03-22 00:22:32 hpcnode82 mlptrain.log[160639] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:32 hpcnode82 mlptrain.log[160639] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:33 hpcnode82 mlptrain.log[160642] INFO Running MLP MD
2024-03-22 00:22:33 hpcnode82 mlptrain.log[160642] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:33 hpcnode82 mlptrain.log[160642] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:34 hpcnode82 mlptrain.log[160638] INFO Running MLP MD
2024-03-22 00:22:34 hpcnode82 mlptrain.log[160638] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:34 hpcnode82 mlptrain.log[160638] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:34 hpcnode82 mlptrain.log[160641] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 00:22:34 hpcnode82 mlptrain.log[160635] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 00:22:35 hpcnode82 mlptrain.log[160639] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 00:22:35 hpcnode82 mlptrain.log[160635] INFO Running MLP MD
2024-03-22 00:22:35 hpcnode82 mlptrain.log[160635] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:35 hpcnode82 mlptrain.log[160635] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:36 hpcnode82 mlptrain.log[160634] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 00:22:36 hpcnode82 autode.log.log[160634] INFO Calculation is in the gas phase
2024-03-22 00:22:36 hpcnode82 autode.log.log[160634] INFO Running calculation tmp_orca
2024-03-22 00:22:36 hpcnode82 autode.log.log[160634] INFO Generating input file(s) for tmp_orca
2024-03-22 00:22:36 hpcnode82 autode.log.log[160634] INFO No calculations have been performed here yet
2024-03-22 00:22:36 hpcnode82 autode.log.log[160634] INFO Running tmp_orca.inp using orca
2024-03-22 00:22:36 hpcnode82 autode.log.log[160634] INFO Setting the availability of ORCA
2024-03-22 00:22:36 hpcnode82 autode.log.log[160634] INFO ORCA is available
2024-03-22 00:22:36 hpcnode82 autode.log.log[160634] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpucn5tyl7
2024-03-22 00:22:36 hpcnode82 autode.log.log[160634] INFO Copying ['tmp_orca.inp']
2024-03-22 00:22:36 hpcnode82 autode.log.log[160634] INFO Function   ...running
2024-03-22 00:22:36 hpcnode82 mlptrain.log[160642] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 00:22:37 hpcnode82 mlptrain.log[160638] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 00:22:37 hpcnode82 mlptrain.log[160643] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 00:22:37 hpcnode82 autode.log.log[160643] INFO Calculation is in the gas phase
2024-03-22 00:22:37 hpcnode82 autode.log.log[160643] INFO Running calculation tmp_orca
2024-03-22 00:22:37 hpcnode82 autode.log.log[160643] INFO Generating input file(s) for tmp_orca
2024-03-22 00:22:37 hpcnode82 autode.log.log[160643] INFO No calculations have been performed here yet
2024-03-22 00:22:37 hpcnode82 autode.log.log[160643] INFO Running tmp_orca.inp using orca
2024-03-22 00:22:37 hpcnode82 autode.log.log[160643] INFO Setting the availability of ORCA
2024-03-22 00:22:37 hpcnode82 autode.log.log[160643] INFO ORCA is available
2024-03-22 00:22:37 hpcnode82 autode.log.log[160643] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp9hug6a4l
2024-03-22 00:22:37 hpcnode82 autode.log.log[160643] INFO Copying ['tmp_orca.inp']
2024-03-22 00:22:37 hpcnode82 autode.log.log[160643] INFO Function   ...running
2024-03-22 00:22:38 hpcnode82 mlptrain.log[160635] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 00:22:40 hpcnode82 mlptrain.log[160641] INFO Running MLP MD
2024-03-22 00:22:40 hpcnode82 mlptrain.log[160641] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:40 hpcnode82 mlptrain.log[160641] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:41 hpcnode82 mlptrain.log[160635] INFO Running MLP MD
2024-03-22 00:22:41 hpcnode82 mlptrain.log[160635] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:41 hpcnode82 mlptrain.log[160635] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:41 hpcnode82 mlptrain.log[160639] INFO Running MLP MD
2024-03-22 00:22:41 hpcnode82 mlptrain.log[160639] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:41 hpcnode82 mlptrain.log[160639] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:42 hpcnode82 mlptrain.log[160642] INFO Running MLP MD
2024-03-22 00:22:42 hpcnode82 mlptrain.log[160642] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:42 hpcnode82 mlptrain.log[160642] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:43 hpcnode82 mlptrain.log[160641] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 00:22:43 hpcnode82 mlptrain.log[160638] INFO Running MLP MD
2024-03-22 00:22:43 hpcnode82 mlptrain.log[160638] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:43 hpcnode82 mlptrain.log[160638] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:43 hpcnode82 mlptrain.log[160637] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 00:22:43 hpcnode82 autode.log.log[160637] INFO Calculation is in the gas phase
2024-03-22 00:22:43 hpcnode82 autode.log.log[160637] INFO Running calculation tmp_orca
2024-03-22 00:22:43 hpcnode82 autode.log.log[160637] INFO Generating input file(s) for tmp_orca
2024-03-22 00:22:43 hpcnode82 autode.log.log[160637] INFO No calculations have been performed here yet
2024-03-22 00:22:43 hpcnode82 autode.log.log[160637] INFO Running tmp_orca.inp using orca
2024-03-22 00:22:43 hpcnode82 autode.log.log[160637] INFO Setting the availability of ORCA
2024-03-22 00:22:43 hpcnode82 autode.log.log[160637] INFO ORCA is available
2024-03-22 00:22:43 hpcnode82 autode.log.log[160637] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpg29mp4_9
2024-03-22 00:22:43 hpcnode82 autode.log.log[160637] INFO Copying ['tmp_orca.inp']
2024-03-22 00:22:43 hpcnode82 autode.log.log[160637] INFO Function   ...running
2024-03-22 00:22:44 hpcnode82 mlptrain.log[160639] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 00:22:44 hpcnode82 mlptrain.log[160635] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 00:22:45 hpcnode82 mlptrain.log[160642] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 00:22:46 hpcnode82 mlptrain.log[160638] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 00:22:50 hpcnode82 mlptrain.log[160635] INFO Running MLP MD
2024-03-22 00:22:50 hpcnode82 mlptrain.log[160635] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:50 hpcnode82 mlptrain.log[160635] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:53 hpcnode82 mlptrain.log[160635] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 00:22:55 hpcnode82 mlptrain.log[160641] INFO Running MLP MD
2024-03-22 00:22:55 hpcnode82 mlptrain.log[160641] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:55 hpcnode82 mlptrain.log[160641] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:56 hpcnode82 mlptrain.log[160639] INFO Running MLP MD
2024-03-22 00:22:56 hpcnode82 mlptrain.log[160639] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:56 hpcnode82 mlptrain.log[160639] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:58 hpcnode82 mlptrain.log[160638] INFO Running MLP MD
2024-03-22 00:22:58 hpcnode82 mlptrain.log[160638] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:58 hpcnode82 mlptrain.log[160638] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:58 hpcnode82 mlptrain.log[160641] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 00:22:58 hpcnode82 mlptrain.log[160642] INFO Running MLP MD
2024-03-22 00:22:58 hpcnode82 mlptrain.log[160642] INFO Using 1 core(s) for MLP MD
2024-03-22 00:22:58 hpcnode82 mlptrain.log[160642] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:22:59 hpcnode82 mlptrain.log[160639] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 00:23:01 hpcnode82 mlptrain.log[160638] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 00:23:01 hpcnode82 mlptrain.log[160642] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 00:23:05 hpcnode82 mlptrain.log[160635] INFO Running MLP MD
2024-03-22 00:23:05 hpcnode82 mlptrain.log[160635] INFO Using 1 core(s) for MLP MD
2024-03-22 00:23:05 hpcnode82 mlptrain.log[160635] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:23:08 hpcnode82 mlptrain.log[160635] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 00:23:14 hpcnode82 mlptrain.log[160641] INFO Running MLP MD
2024-03-22 00:23:14 hpcnode82 mlptrain.log[160641] INFO Using 1 core(s) for MLP MD
2024-03-22 00:23:14 hpcnode82 mlptrain.log[160641] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:23:15 hpcnode82 mlptrain.log[160639] INFO Running MLP MD
2024-03-22 00:23:15 hpcnode82 mlptrain.log[160639] INFO Using 1 core(s) for MLP MD
2024-03-22 00:23:15 hpcnode82 mlptrain.log[160639] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:23:16 hpcnode82 mlptrain.log[160638] INFO Running MLP MD
2024-03-22 00:23:16 hpcnode82 mlptrain.log[160638] INFO Using 1 core(s) for MLP MD
2024-03-22 00:23:16 hpcnode82 mlptrain.log[160638] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:23:17 hpcnode82 mlptrain.log[160642] INFO Running MLP MD
2024-03-22 00:23:17 hpcnode82 mlptrain.log[160642] INFO Using 1 core(s) for MLP MD
2024-03-22 00:23:17 hpcnode82 mlptrain.log[160642] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:23:17 hpcnode82 mlptrain.log[160641] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 00:23:18 hpcnode82 mlptrain.log[160639] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 00:23:18 hpcnode82 mlptrain.log[160638] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 00:23:21 hpcnode82 mlptrain.log[160642] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 00:23:25 hpcnode82 mlptrain.log[160635] INFO Running MLP MD
2024-03-22 00:23:25 hpcnode82 mlptrain.log[160635] INFO Using 1 core(s) for MLP MD
2024-03-22 00:23:25 hpcnode82 mlptrain.log[160635] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:23:28 hpcnode82 mlptrain.log[160635] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 00:23:37 hpcnode82 mlptrain.log[160641] INFO Running MLP MD
2024-03-22 00:23:37 hpcnode82 mlptrain.log[160641] INFO Using 1 core(s) for MLP MD
2024-03-22 00:23:37 hpcnode82 mlptrain.log[160641] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:23:38 hpcnode82 mlptrain.log[160638] INFO Running MLP MD
2024-03-22 00:23:38 hpcnode82 mlptrain.log[160638] INFO Using 1 core(s) for MLP MD
2024-03-22 00:23:38 hpcnode82 mlptrain.log[160638] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:23:38 hpcnode82 mlptrain.log[160639] INFO Running MLP MD
2024-03-22 00:23:38 hpcnode82 mlptrain.log[160639] INFO Using 1 core(s) for MLP MD
2024-03-22 00:23:38 hpcnode82 mlptrain.log[160639] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:23:40 hpcnode82 mlptrain.log[160641] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 00:23:40 hpcnode82 mlptrain.log[160642] INFO Running MLP MD
2024-03-22 00:23:40 hpcnode82 mlptrain.log[160642] INFO Using 1 core(s) for MLP MD
2024-03-22 00:23:40 hpcnode82 mlptrain.log[160642] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:23:41 hpcnode82 mlptrain.log[160638] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 00:23:42 hpcnode82 mlptrain.log[160639] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 00:23:44 hpcnode82 mlptrain.log[160642] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 00:23:48 hpcnode82 mlptrain.log[160635] INFO Running MLP MD
2024-03-22 00:23:48 hpcnode82 mlptrain.log[160635] INFO Using 1 core(s) for MLP MD
2024-03-22 00:23:48 hpcnode82 mlptrain.log[160635] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:23:52 hpcnode82 mlptrain.log[160635] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 00:24:08 hpcnode82 mlptrain.log[160641] INFO Running MLP MD
2024-03-22 00:24:08 hpcnode82 mlptrain.log[160641] INFO Using 1 core(s) for MLP MD
2024-03-22 00:24:08 hpcnode82 mlptrain.log[160641] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:24:08 hpcnode82 mlptrain.log[160638] INFO Running MLP MD
2024-03-22 00:24:08 hpcnode82 mlptrain.log[160638] INFO Using 1 core(s) for MLP MD
2024-03-22 00:24:08 hpcnode82 mlptrain.log[160638] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:24:10 hpcnode82 mlptrain.log[160642] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 00:24:10 hpcnode82 mlptrain.log[160639] INFO Running MLP MD
2024-03-22 00:24:10 hpcnode82 mlptrain.log[160639] INFO Using 1 core(s) for MLP MD
2024-03-22 00:24:10 hpcnode82 mlptrain.log[160639] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:24:11 hpcnode82 mlptrain.log[160641] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 00:24:11 hpcnode82 mlptrain.log[160638] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 00:24:12 hpcnode82 mlptrain.log[160642] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 00:24:12 hpcnode82 autode.log.log[160642] INFO Calculation is in the gas phase
2024-03-22 00:24:12 hpcnode82 autode.log.log[160642] INFO Running calculation tmp_orca
2024-03-22 00:24:12 hpcnode82 autode.log.log[160642] INFO Generating input file(s) for tmp_orca
2024-03-22 00:24:12 hpcnode82 autode.log.log[160642] INFO No calculations have been performed here yet
2024-03-22 00:24:12 hpcnode82 autode.log.log[160642] INFO Running tmp_orca.inp using orca
2024-03-22 00:24:12 hpcnode82 autode.log.log[160642] INFO Setting the availability of ORCA
2024-03-22 00:24:12 hpcnode82 autode.log.log[160642] INFO ORCA is available
2024-03-22 00:24:12 hpcnode82 autode.log.log[160642] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpu3f5lqfa
2024-03-22 00:24:12 hpcnode82 autode.log.log[160642] INFO Copying ['tmp_orca.inp']
2024-03-22 00:24:12 hpcnode82 autode.log.log[160642] INFO Function   ...running
2024-03-22 00:24:13 hpcnode82 mlptrain.log[160639] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 00:24:20 hpcnode82 mlptrain.log[160635] INFO Running MLP MD
2024-03-22 00:24:20 hpcnode82 mlptrain.log[160635] INFO Using 1 core(s) for MLP MD
2024-03-22 00:24:20 hpcnode82 mlptrain.log[160635] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:24:23 hpcnode82 mlptrain.log[160635] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 00:24:47 hpcnode82 mlptrain.log[160638] INFO Running MLP MD
2024-03-22 00:24:47 hpcnode82 mlptrain.log[160638] INFO Using 1 core(s) for MLP MD
2024-03-22 00:24:47 hpcnode82 mlptrain.log[160638] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:24:48 hpcnode82 mlptrain.log[160641] INFO Running MLP MD
2024-03-22 00:24:48 hpcnode82 mlptrain.log[160641] INFO Using 1 core(s) for MLP MD
2024-03-22 00:24:48 hpcnode82 mlptrain.log[160641] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:24:48 hpcnode82 mlptrain.log[160639] INFO Running MLP MD
2024-03-22 00:24:48 hpcnode82 mlptrain.log[160639] INFO Using 1 core(s) for MLP MD
2024-03-22 00:24:48 hpcnode82 mlptrain.log[160639] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:24:50 hpcnode82 mlptrain.log[160638] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 00:24:51 hpcnode82 mlptrain.log[160641] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 00:24:52 hpcnode82 mlptrain.log[160639] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 00:24:58 hpcnode82 mlptrain.log[160635] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 00:24:58 hpcnode82 autode.log.log[160635] INFO Calculation is in the gas phase
2024-03-22 00:24:58 hpcnode82 autode.log.log[160635] INFO Running calculation tmp_orca
2024-03-22 00:24:58 hpcnode82 autode.log.log[160635] INFO Generating input file(s) for tmp_orca
2024-03-22 00:24:58 hpcnode82 autode.log.log[160635] INFO No calculations have been performed here yet
2024-03-22 00:24:58 hpcnode82 autode.log.log[160635] INFO Running tmp_orca.inp using orca
2024-03-22 00:24:58 hpcnode82 autode.log.log[160635] INFO Setting the availability of ORCA
2024-03-22 00:24:58 hpcnode82 autode.log.log[160635] INFO ORCA is available
2024-03-22 00:24:58 hpcnode82 autode.log.log[160635] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp1iglmq9r
2024-03-22 00:24:58 hpcnode82 autode.log.log[160635] INFO Copying ['tmp_orca.inp']
2024-03-22 00:24:58 hpcnode82 autode.log.log[160635] INFO Function   ...running
2024-03-22 00:25:34 hpcnode82 mlptrain.log[160638] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 00:25:41 hpcnode82 mlptrain.log[160641] INFO Running MLP MD
2024-03-22 00:25:41 hpcnode82 mlptrain.log[160641] INFO Using 1 core(s) for MLP MD
2024-03-22 00:25:41 hpcnode82 mlptrain.log[160641] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:25:41 hpcnode82 mlptrain.log[160639] INFO Running MLP MD
2024-03-22 00:25:41 hpcnode82 mlptrain.log[160639] INFO Using 1 core(s) for MLP MD
2024-03-22 00:25:41 hpcnode82 mlptrain.log[160639] INFO Initialising initial velocities for 300.0 K
2024-03-22 00:25:44 hpcnode82 mlptrain.log[160641] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 00:25:45 hpcnode82 mlptrain.log[160639] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 00:26:08 hpcnode82 mlptrain.log[160638] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 00:26:08 hpcnode82 autode.log.log[160638] INFO Calculation is in the gas phase
2024-03-22 00:26:08 hpcnode82 autode.log.log[160638] INFO Running calculation tmp_orca
2024-03-22 00:26:08 hpcnode82 autode.log.log[160638] INFO Generating input file(s) for tmp_orca
2024-03-22 00:26:08 hpcnode82 autode.log.log[160638] INFO No calculations have been performed here yet
2024-03-22 00:26:08 hpcnode82 autode.log.log[160638] INFO Running tmp_orca.inp using orca
2024-03-22 00:26:08 hpcnode82 autode.log.log[160638] INFO Setting the availability of ORCA
2024-03-22 00:26:08 hpcnode82 autode.log.log[160638] INFO ORCA is available
2024-03-22 00:26:08 hpcnode82 autode.log.log[160638] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpgcq5tnwq
2024-03-22 00:26:08 hpcnode82 autode.log.log[160638] INFO Copying ['tmp_orca.inp']
2024-03-22 00:26:08 hpcnode82 autode.log.log[160638] INFO Function   ...running
2024-03-22 00:26:50 hpcnode82 mlptrain.log[160639] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 00:26:50 hpcnode82 autode.log.log[160639] INFO Calculation is in the gas phase
2024-03-22 00:26:50 hpcnode82 autode.log.log[160639] INFO Running calculation tmp_orca
2024-03-22 00:26:50 hpcnode82 autode.log.log[160639] INFO Generating input file(s) for tmp_orca
2024-03-22 00:26:50 hpcnode82 autode.log.log[160639] INFO No calculations have been performed here yet
2024-03-22 00:26:50 hpcnode82 autode.log.log[160639] INFO Running tmp_orca.inp using orca
2024-03-22 00:26:50 hpcnode82 autode.log.log[160639] INFO Setting the availability of ORCA
2024-03-22 00:26:50 hpcnode82 autode.log.log[160639] INFO ORCA is available
2024-03-22 00:26:50 hpcnode82 autode.log.log[160639] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpvaijdvmo
2024-03-22 00:26:50 hpcnode82 autode.log.log[160639] INFO Copying ['tmp_orca.inp']
2024-03-22 00:26:50 hpcnode82 autode.log.log[160639] INFO Function   ...running
2024-03-22 00:26:51 hpcnode82 mlptrain.log[160641] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 00:26:54 hpcnode82 mlptrain.log[160641] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 00:26:54 hpcnode82 autode.log.log[160641] INFO Calculation is in the gas phase
2024-03-22 00:26:54 hpcnode82 autode.log.log[160641] INFO Running calculation tmp_orca
2024-03-22 00:26:54 hpcnode82 autode.log.log[160641] INFO Generating input file(s) for tmp_orca
2024-03-22 00:26:54 hpcnode82 autode.log.log[160641] INFO No calculations have been performed here yet
2024-03-22 00:26:54 hpcnode82 autode.log.log[160641] INFO Running tmp_orca.inp using orca
2024-03-22 00:26:54 hpcnode82 autode.log.log[160641] INFO Setting the availability of ORCA
2024-03-22 00:26:54 hpcnode82 autode.log.log[160641] INFO ORCA is available
2024-03-22 00:26:54 hpcnode82 autode.log.log[160641] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpm41i_lxd
2024-03-22 00:26:54 hpcnode82 autode.log.log[160641] INFO Copying ['tmp_orca.inp']
2024-03-22 00:26:54 hpcnode82 autode.log.log[160641] INFO Function   ...running
2024-03-22 01:04:13 hpcnode82 autode.log.log[160643] INFO            ...done
2024-03-22 01:04:13 hpcnode82 autode.log.log[160643] INFO Copying back tmp_orca.inp
2024-03-22 01:04:13 hpcnode82 autode.log.log[160643] INFO Copying back tmp_orca.out
2024-03-22 01:04:13 hpcnode82 autode.log.log[160643] INFO Copying back tmp_orca.xyz
2024-03-22 01:04:13 hpcnode82 autode.log.log[160643] INFO Removing temporary directory
2024-03-22 01:04:13 hpcnode82 autode.log.log[160643] INFO Keeping input files
2024-03-22 01:04:13 hpcnode82 autode.log.log[160643] INFO Setting output file lines
2024-03-22 01:04:13 hpcnode82 autode.log.log[160643] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 01:04:13 hpcnode82 autode.log.log[160643] INFO Getting gradients from tmp_orca.out
2024-03-22 01:04:13 hpcnode82 autode.log.log[160643] INFO Getting energy from tmp_orca.out
2024-03-22 01:04:13 hpcnode82 autode.log.log[160643] INFO Checking for tmp_orca.out normal termination
2024-03-22 01:04:13 hpcnode82 autode.log.log[160643] INFO orca terminated normally
2024-03-22 01:04:13 hpcnode82 autode.log.log[160643] INFO Getting atomic charges from tmp_orca.out
2024-03-22 01:04:31 hpcnode82 autode.log.log[160634] INFO            ...done
2024-03-22 01:04:31 hpcnode82 autode.log.log[160634] INFO Copying back tmp_orca.inp
2024-03-22 01:04:31 hpcnode82 autode.log.log[160634] INFO Copying back tmp_orca.out
2024-03-22 01:04:31 hpcnode82 autode.log.log[160634] INFO Copying back tmp_orca.xyz
2024-03-22 01:04:31 hpcnode82 autode.log.log[160634] INFO Removing temporary directory
2024-03-22 01:04:31 hpcnode82 autode.log.log[160634] INFO Keeping input files
2024-03-22 01:04:31 hpcnode82 autode.log.log[160634] INFO Setting output file lines
2024-03-22 01:04:31 hpcnode82 autode.log.log[160634] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 01:04:31 hpcnode82 autode.log.log[160634] INFO Getting gradients from tmp_orca.out
2024-03-22 01:04:31 hpcnode82 autode.log.log[160634] INFO Getting energy from tmp_orca.out
2024-03-22 01:04:31 hpcnode82 autode.log.log[160634] INFO Checking for tmp_orca.out normal termination
2024-03-22 01:04:31 hpcnode82 autode.log.log[160634] INFO orca terminated normally
2024-03-22 01:04:31 hpcnode82 autode.log.log[160634] INFO Getting atomic charges from tmp_orca.out
2024-03-22 01:05:55 hpcnode82 autode.log.log[160640] INFO            ...done
2024-03-22 01:05:55 hpcnode82 autode.log.log[160640] INFO Copying back tmp_orca.inp
2024-03-22 01:05:55 hpcnode82 autode.log.log[160640] INFO Copying back tmp_orca.out
2024-03-22 01:05:55 hpcnode82 autode.log.log[160640] INFO Copying back tmp_orca.xyz
2024-03-22 01:05:55 hpcnode82 autode.log.log[160640] INFO Removing temporary directory
2024-03-22 01:05:55 hpcnode82 autode.log.log[160640] INFO Keeping input files
2024-03-22 01:05:55 hpcnode82 autode.log.log[160640] INFO Setting output file lines
2024-03-22 01:05:55 hpcnode82 autode.log.log[160640] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 01:05:55 hpcnode82 autode.log.log[160640] INFO Getting gradients from tmp_orca.out
2024-03-22 01:05:55 hpcnode82 autode.log.log[160640] INFO Getting energy from tmp_orca.out
2024-03-22 01:05:55 hpcnode82 autode.log.log[160640] INFO Checking for tmp_orca.out normal termination
2024-03-22 01:05:55 hpcnode82 autode.log.log[160640] INFO orca terminated normally
2024-03-22 01:05:55 hpcnode82 autode.log.log[160640] INFO Getting atomic charges from tmp_orca.out
2024-03-22 01:06:08 hpcnode82 autode.log.log[160637] INFO            ...done
2024-03-22 01:06:08 hpcnode82 autode.log.log[160637] INFO Copying back tmp_orca.inp
2024-03-22 01:06:08 hpcnode82 autode.log.log[160637] INFO Copying back tmp_orca.out
2024-03-22 01:06:08 hpcnode82 autode.log.log[160637] INFO Copying back tmp_orca.xyz
2024-03-22 01:06:08 hpcnode82 autode.log.log[160637] INFO Removing temporary directory
2024-03-22 01:06:08 hpcnode82 autode.log.log[160637] INFO Keeping input files
2024-03-22 01:06:08 hpcnode82 autode.log.log[160637] INFO Setting output file lines
2024-03-22 01:06:08 hpcnode82 autode.log.log[160637] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 01:06:08 hpcnode82 autode.log.log[160637] INFO Getting gradients from tmp_orca.out
2024-03-22 01:06:08 hpcnode82 autode.log.log[160637] INFO Getting energy from tmp_orca.out
2024-03-22 01:06:08 hpcnode82 autode.log.log[160637] INFO Checking for tmp_orca.out normal termination
2024-03-22 01:06:08 hpcnode82 autode.log.log[160637] INFO orca terminated normally
2024-03-22 01:06:08 hpcnode82 autode.log.log[160637] INFO Getting atomic charges from tmp_orca.out
2024-03-22 01:06:54 hpcnode82 autode.log.log[160642] INFO            ...done
2024-03-22 01:06:54 hpcnode82 autode.log.log[160642] INFO Copying back tmp_orca.inp
2024-03-22 01:06:54 hpcnode82 autode.log.log[160642] INFO Copying back tmp_orca.out
2024-03-22 01:06:54 hpcnode82 autode.log.log[160642] INFO Copying back tmp_orca.xyz
2024-03-22 01:06:54 hpcnode82 autode.log.log[160642] INFO Removing temporary directory
2024-03-22 01:06:54 hpcnode82 autode.log.log[160642] INFO Keeping input files
2024-03-22 01:06:54 hpcnode82 autode.log.log[160642] INFO Setting output file lines
2024-03-22 01:06:54 hpcnode82 autode.log.log[160642] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 01:06:54 hpcnode82 autode.log.log[160642] INFO Getting gradients from tmp_orca.out
2024-03-22 01:06:54 hpcnode82 autode.log.log[160642] INFO Getting energy from tmp_orca.out
2024-03-22 01:06:54 hpcnode82 autode.log.log[160642] INFO Checking for tmp_orca.out normal termination
2024-03-22 01:06:54 hpcnode82 autode.log.log[160642] INFO orca terminated normally
2024-03-22 01:06:54 hpcnode82 autode.log.log[160642] INFO Getting atomic charges from tmp_orca.out
2024-03-22 01:08:46 hpcnode82 autode.log.log[160635] INFO            ...done
2024-03-22 01:08:46 hpcnode82 autode.log.log[160635] INFO Copying back tmp_orca.inp
2024-03-22 01:08:46 hpcnode82 autode.log.log[160635] INFO Copying back tmp_orca.out
2024-03-22 01:08:46 hpcnode82 autode.log.log[160635] INFO Copying back tmp_orca.xyz
2024-03-22 01:08:46 hpcnode82 autode.log.log[160635] INFO Removing temporary directory
2024-03-22 01:08:46 hpcnode82 autode.log.log[160635] INFO Keeping input files
2024-03-22 01:08:46 hpcnode82 autode.log.log[160635] INFO Setting output file lines
2024-03-22 01:08:46 hpcnode82 autode.log.log[160635] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 01:08:46 hpcnode82 autode.log.log[160635] INFO Getting gradients from tmp_orca.out
2024-03-22 01:08:46 hpcnode82 autode.log.log[160635] INFO Getting energy from tmp_orca.out
2024-03-22 01:08:46 hpcnode82 autode.log.log[160635] INFO Checking for tmp_orca.out normal termination
2024-03-22 01:08:46 hpcnode82 autode.log.log[160635] INFO orca terminated normally
2024-03-22 01:08:46 hpcnode82 autode.log.log[160635] INFO Getting atomic charges from tmp_orca.out
2024-03-22 01:09:09 hpcnode82 autode.log.log[160636] INFO            ...done
2024-03-22 01:09:09 hpcnode82 autode.log.log[160636] INFO Copying back tmp_orca.inp
2024-03-22 01:09:09 hpcnode82 autode.log.log[160636] INFO Copying back tmp_orca.out
2024-03-22 01:09:09 hpcnode82 autode.log.log[160636] INFO Copying back tmp_orca.xyz
2024-03-22 01:09:09 hpcnode82 autode.log.log[160636] INFO Removing temporary directory
2024-03-22 01:09:09 hpcnode82 autode.log.log[160636] INFO Keeping input files
2024-03-22 01:09:09 hpcnode82 autode.log.log[160636] INFO Setting output file lines
2024-03-22 01:09:09 hpcnode82 autode.log.log[160636] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 01:09:09 hpcnode82 autode.log.log[160636] INFO Getting gradients from tmp_orca.out
2024-03-22 01:09:09 hpcnode82 autode.log.log[160636] INFO Getting energy from tmp_orca.out
2024-03-22 01:09:09 hpcnode82 autode.log.log[160636] INFO Checking for tmp_orca.out normal termination
2024-03-22 01:09:09 hpcnode82 autode.log.log[160636] INFO orca terminated normally
2024-03-22 01:09:09 hpcnode82 autode.log.log[160636] INFO Getting atomic charges from tmp_orca.out
2024-03-22 01:09:17 hpcnode82 autode.log.log[160638] INFO            ...done
2024-03-22 01:09:17 hpcnode82 autode.log.log[160638] INFO Copying back tmp_orca.inp
2024-03-22 01:09:17 hpcnode82 autode.log.log[160638] INFO Copying back tmp_orca.out
2024-03-22 01:09:17 hpcnode82 autode.log.log[160638] INFO Copying back tmp_orca.xyz
2024-03-22 01:09:17 hpcnode82 autode.log.log[160638] INFO Removing temporary directory
2024-03-22 01:09:17 hpcnode82 autode.log.log[160638] INFO Keeping input files
2024-03-22 01:09:17 hpcnode82 autode.log.log[160638] INFO Setting output file lines
2024-03-22 01:09:17 hpcnode82 autode.log.log[160638] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 01:09:17 hpcnode82 autode.log.log[160638] INFO Getting gradients from tmp_orca.out
2024-03-22 01:09:17 hpcnode82 autode.log.log[160638] INFO Getting energy from tmp_orca.out
2024-03-22 01:09:17 hpcnode82 autode.log.log[160638] INFO Checking for tmp_orca.out normal termination
2024-03-22 01:09:17 hpcnode82 autode.log.log[160638] INFO orca terminated normally
2024-03-22 01:09:17 hpcnode82 autode.log.log[160638] INFO Getting atomic charges from tmp_orca.out
2024-03-22 01:14:02 hpcnode82 autode.log.log[160641] INFO            ...done
2024-03-22 01:14:02 hpcnode82 autode.log.log[160641] INFO Copying back tmp_orca.inp
2024-03-22 01:14:02 hpcnode82 autode.log.log[160641] INFO Copying back tmp_orca.out
2024-03-22 01:14:02 hpcnode82 autode.log.log[160641] INFO Copying back tmp_orca.xyz
2024-03-22 01:14:02 hpcnode82 autode.log.log[160641] INFO Removing temporary directory
2024-03-22 01:14:02 hpcnode82 autode.log.log[160641] INFO Keeping input files
2024-03-22 01:14:02 hpcnode82 autode.log.log[160641] INFO Setting output file lines
2024-03-22 01:14:02 hpcnode82 autode.log.log[160641] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 01:14:02 hpcnode82 autode.log.log[160641] INFO Getting gradients from tmp_orca.out
2024-03-22 01:14:02 hpcnode82 autode.log.log[160641] INFO Getting energy from tmp_orca.out
2024-03-22 01:14:02 hpcnode82 autode.log.log[160641] INFO Checking for tmp_orca.out normal termination
2024-03-22 01:14:02 hpcnode82 autode.log.log[160641] INFO orca terminated normally
2024-03-22 01:14:02 hpcnode82 autode.log.log[160641] INFO Getting atomic charges from tmp_orca.out
2024-03-22 01:15:56 hpcnode82 autode.log.log[160639] INFO            ...done
2024-03-22 01:15:56 hpcnode82 autode.log.log[160639] INFO Copying back tmp_orca.inp
2024-03-22 01:15:56 hpcnode82 autode.log.log[160639] INFO Copying back tmp_orca.out
2024-03-22 01:15:56 hpcnode82 autode.log.log[160639] INFO Copying back tmp_orca.xyz
2024-03-22 01:15:56 hpcnode82 autode.log.log[160639] INFO Removing temporary directory
2024-03-22 01:15:56 hpcnode82 autode.log.log[160639] INFO Keeping input files
2024-03-22 01:15:56 hpcnode82 autode.log.log[160639] INFO Setting output file lines
2024-03-22 01:15:56 hpcnode82 autode.log.log[160639] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 01:15:56 hpcnode82 autode.log.log[160639] INFO Getting gradients from tmp_orca.out
2024-03-22 01:15:56 hpcnode82 autode.log.log[160639] INFO Getting energy from tmp_orca.out
2024-03-22 01:15:56 hpcnode82 autode.log.log[160639] INFO Checking for tmp_orca.out normal termination
2024-03-22 01:15:56 hpcnode82 autode.log.log[160639] INFO orca terminated normally
2024-03-22 01:15:56 hpcnode82 autode.log.log[160639] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-22 01:15:57 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-22 01:15:57 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-22 01:15:57 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-22 01:15:57 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-22 01:15:57 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *99* training data
2024-03-22 01:19:40 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 3.7 m
2024-03-22 01:19:40 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165925] INFO Running an extra 316.0 fs of MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165925] INFO Running MLP MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165925] INFO Using 1 core(s) for MLP MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165925] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165924] INFO Running an extra 316.0 fs of MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165924] INFO Running MLP MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165924] INFO Using 1 core(s) for MLP MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165924] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165927] INFO Running an extra 316.0 fs of MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165927] INFO Running MLP MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165927] INFO Using 1 core(s) for MLP MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165927] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165922] INFO Running an extra 316.0 fs of MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165922] INFO Running MLP MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165922] INFO Using 1 core(s) for MLP MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165922] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165926] INFO Running an extra 316.0 fs of MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165926] INFO Running MLP MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165926] INFO Using 1 core(s) for MLP MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165926] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165920] INFO Running an extra 316.0 fs of MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165920] INFO Running MLP MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165920] INFO Using 1 core(s) for MLP MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165920] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165928] INFO Running an extra 316.0 fs of MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165928] INFO Running MLP MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165928] INFO Using 1 core(s) for MLP MD
2024-03-22 01:19:44 hpcnode82 mlptrain.log[165928] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:19:45 hpcnode82 mlptrain.log[165921] INFO Running an extra 316.0 fs of MD
2024-03-22 01:19:45 hpcnode82 mlptrain.log[165921] INFO Running MLP MD
2024-03-22 01:19:45 hpcnode82 mlptrain.log[165921] INFO Using 1 core(s) for MLP MD
2024-03-22 01:19:45 hpcnode82 mlptrain.log[165921] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:19:45 hpcnode82 mlptrain.log[165923] INFO Running an extra 316.0 fs of MD
2024-03-22 01:19:45 hpcnode82 mlptrain.log[165923] INFO Running MLP MD
2024-03-22 01:19:45 hpcnode82 mlptrain.log[165923] INFO Using 1 core(s) for MLP MD
2024-03-22 01:19:45 hpcnode82 mlptrain.log[165923] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:19:46 hpcnode82 mlptrain.log[165919] INFO Running an extra 316.0 fs of MD
2024-03-22 01:19:46 hpcnode82 mlptrain.log[165919] INFO Running MLP MD
2024-03-22 01:19:46 hpcnode82 mlptrain.log[165919] INFO Using 1 core(s) for MLP MD
2024-03-22 01:19:46 hpcnode82 mlptrain.log[165919] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-22 01:23:19 hpcnode82 mlptrain.log[165927] INFO Running 636 steps with a timestep of 0.5 fs
2024-03-22 01:23:19 hpcnode82 mlptrain.log[165925] INFO Running 636 steps with a timestep of 0.5 fs
2024-03-22 01:23:19 hpcnode82 mlptrain.log[165924] INFO Running 636 steps with a timestep of 0.5 fs
2024-03-22 01:23:20 hpcnode82 mlptrain.log[165928] INFO Running 636 steps with a timestep of 0.5 fs
2024-03-22 01:23:20 hpcnode82 mlptrain.log[165923] INFO Running 636 steps with a timestep of 0.5 fs
2024-03-22 01:23:20 hpcnode82 mlptrain.log[165919] INFO Running 636 steps with a timestep of 0.5 fs
2024-03-22 01:23:21 hpcnode82 mlptrain.log[165922] INFO Running 636 steps with a timestep of 0.5 fs
2024-03-22 01:23:23 hpcnode82 mlptrain.log[165926] INFO Running 636 steps with a timestep of 0.5 fs
2024-03-22 01:23:25 hpcnode82 mlptrain.log[165921] INFO Running 636 steps with a timestep of 0.5 fs
2024-03-22 01:23:29 hpcnode82 mlptrain.log[165920] INFO Running 636 steps with a timestep of 0.5 fs
2024-03-22 01:23:52 hpcnode82 mlptrain.log[165925] INFO Running MLP MD
2024-03-22 01:23:52 hpcnode82 mlptrain.log[165925] INFO Using 1 core(s) for MLP MD
2024-03-22 01:23:52 hpcnode82 mlptrain.log[165925] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:23:52 hpcnode82 mlptrain.log[165923] INFO Running MLP MD
2024-03-22 01:23:52 hpcnode82 mlptrain.log[165923] INFO Using 1 core(s) for MLP MD
2024-03-22 01:23:52 hpcnode82 mlptrain.log[165923] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:23:53 hpcnode82 mlptrain.log[165924] INFO Running MLP MD
2024-03-22 01:23:53 hpcnode82 mlptrain.log[165924] INFO Using 1 core(s) for MLP MD
2024-03-22 01:23:53 hpcnode82 mlptrain.log[165924] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:23:53 hpcnode82 mlptrain.log[165919] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 01:23:53 hpcnode82 autode.log.log[165919] INFO Calculation is in the gas phase
2024-03-22 01:23:53 hpcnode82 autode.log.log[165919] INFO Running calculation tmp_orca
2024-03-22 01:23:53 hpcnode82 autode.log.log[165919] INFO Generating input file(s) for tmp_orca
2024-03-22 01:23:53 hpcnode82 autode.log.log[165919] INFO No calculations have been performed here yet
2024-03-22 01:23:53 hpcnode82 autode.log.log[165919] INFO Running tmp_orca.inp using orca
2024-03-22 01:23:53 hpcnode82 autode.log.log[165919] INFO Setting the availability of ORCA
2024-03-22 01:23:53 hpcnode82 autode.log.log[165919] INFO ORCA is available
2024-03-22 01:23:53 hpcnode82 autode.log.log[165919] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp_n2p7oxr
2024-03-22 01:23:53 hpcnode82 autode.log.log[165919] INFO Copying ['tmp_orca.inp']
2024-03-22 01:23:53 hpcnode82 autode.log.log[165919] INFO Function   ...running
2024-03-22 01:23:53 hpcnode82 mlptrain.log[165927] INFO Running MLP MD
2024-03-22 01:23:53 hpcnode82 mlptrain.log[165927] INFO Using 1 core(s) for MLP MD
2024-03-22 01:23:53 hpcnode82 mlptrain.log[165927] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:23:54 hpcnode82 mlptrain.log[165928] INFO Running MLP MD
2024-03-22 01:23:54 hpcnode82 mlptrain.log[165928] INFO Using 1 core(s) for MLP MD
2024-03-22 01:23:54 hpcnode82 mlptrain.log[165928] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:23:55 hpcnode82 mlptrain.log[165922] INFO Running MLP MD
2024-03-22 01:23:55 hpcnode82 mlptrain.log[165922] INFO Using 1 core(s) for MLP MD
2024-03-22 01:23:55 hpcnode82 mlptrain.log[165922] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:23:55 hpcnode82 mlptrain.log[165923] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 01:23:56 hpcnode82 mlptrain.log[165925] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 01:23:56 hpcnode82 mlptrain.log[165924] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 01:23:56 hpcnode82 mlptrain.log[165927] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 01:23:56 hpcnode82 mlptrain.log[165926] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 01:23:57 hpcnode82 mlptrain.log[165923] INFO Running MLP MD
2024-03-22 01:23:57 hpcnode82 mlptrain.log[165923] INFO Using 1 core(s) for MLP MD
2024-03-22 01:23:57 hpcnode82 mlptrain.log[165923] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:23:57 hpcnode82 mlptrain.log[165928] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 01:23:57 hpcnode82 mlptrain.log[165925] INFO Running MLP MD
2024-03-22 01:23:57 hpcnode82 mlptrain.log[165925] INFO Using 1 core(s) for MLP MD
2024-03-22 01:23:57 hpcnode82 mlptrain.log[165925] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:23:57 hpcnode82 mlptrain.log[165924] INFO Running MLP MD
2024-03-22 01:23:57 hpcnode82 mlptrain.log[165924] INFO Using 1 core(s) for MLP MD
2024-03-22 01:23:57 hpcnode82 mlptrain.log[165924] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:23:57 hpcnode82 mlptrain.log[165927] INFO Running MLP MD
2024-03-22 01:23:57 hpcnode82 mlptrain.log[165927] INFO Using 1 core(s) for MLP MD
2024-03-22 01:23:57 hpcnode82 mlptrain.log[165927] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:23:58 hpcnode82 mlptrain.log[165928] INFO Running MLP MD
2024-03-22 01:23:58 hpcnode82 mlptrain.log[165928] INFO Using 1 core(s) for MLP MD
2024-03-22 01:23:58 hpcnode82 mlptrain.log[165928] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:23:58 hpcnode82 mlptrain.log[165922] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 01:23:58 hpcnode82 mlptrain.log[165921] INFO Running MLP MD
2024-03-22 01:23:58 hpcnode82 mlptrain.log[165921] INFO Using 1 core(s) for MLP MD
2024-03-22 01:23:58 hpcnode82 mlptrain.log[165921] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:23:59 hpcnode82 mlptrain.log[165926] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 01:23:59 hpcnode82 autode.log.log[165926] INFO Calculation is in the gas phase
2024-03-22 01:23:59 hpcnode82 autode.log.log[165926] INFO Running calculation tmp_orca
2024-03-22 01:23:59 hpcnode82 autode.log.log[165926] INFO Generating input file(s) for tmp_orca
2024-03-22 01:23:59 hpcnode82 autode.log.log[165926] INFO No calculations have been performed here yet
2024-03-22 01:23:59 hpcnode82 autode.log.log[165926] INFO Running tmp_orca.inp using orca
2024-03-22 01:23:59 hpcnode82 autode.log.log[165926] INFO Setting the availability of ORCA
2024-03-22 01:23:59 hpcnode82 autode.log.log[165926] INFO ORCA is available
2024-03-22 01:23:59 hpcnode82 autode.log.log[165926] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpd6kdvilf
2024-03-22 01:23:59 hpcnode82 autode.log.log[165926] INFO Copying ['tmp_orca.inp']
2024-03-22 01:23:59 hpcnode82 autode.log.log[165926] INFO Function   ...running
2024-03-22 01:23:59 hpcnode82 mlptrain.log[165922] INFO Running MLP MD
2024-03-22 01:23:59 hpcnode82 mlptrain.log[165922] INFO Using 1 core(s) for MLP MD
2024-03-22 01:23:59 hpcnode82 mlptrain.log[165922] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:23:59 hpcnode82 mlptrain.log[165923] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 01:24:00 hpcnode82 mlptrain.log[165924] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 01:24:00 hpcnode82 mlptrain.log[165925] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 01:24:00 hpcnode82 mlptrain.log[165927] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 01:24:01 hpcnode82 mlptrain.log[165928] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 01:24:01 hpcnode82 mlptrain.log[165921] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 01:24:02 hpcnode82 mlptrain.log[165923] INFO Running MLP MD
2024-03-22 01:24:02 hpcnode82 mlptrain.log[165923] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:02 hpcnode82 mlptrain.log[165923] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:02 hpcnode82 mlptrain.log[165922] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 01:24:02 hpcnode82 mlptrain.log[165924] INFO Running MLP MD
2024-03-22 01:24:02 hpcnode82 mlptrain.log[165924] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:02 hpcnode82 mlptrain.log[165924] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:02 hpcnode82 mlptrain.log[165925] INFO Running MLP MD
2024-03-22 01:24:02 hpcnode82 mlptrain.log[165925] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:02 hpcnode82 mlptrain.log[165925] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:03 hpcnode82 mlptrain.log[165921] INFO Running MLP MD
2024-03-22 01:24:03 hpcnode82 mlptrain.log[165921] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:03 hpcnode82 mlptrain.log[165921] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:03 hpcnode82 mlptrain.log[165927] INFO Running MLP MD
2024-03-22 01:24:03 hpcnode82 mlptrain.log[165927] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:03 hpcnode82 mlptrain.log[165927] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:03 hpcnode82 mlptrain.log[165928] INFO Running MLP MD
2024-03-22 01:24:03 hpcnode82 mlptrain.log[165928] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:03 hpcnode82 mlptrain.log[165928] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:03 hpcnode82 mlptrain.log[165920] INFO Running MLP MD
2024-03-22 01:24:03 hpcnode82 mlptrain.log[165920] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:03 hpcnode82 mlptrain.log[165920] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:04 hpcnode82 mlptrain.log[165922] INFO Running MLP MD
2024-03-22 01:24:04 hpcnode82 mlptrain.log[165922] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:04 hpcnode82 mlptrain.log[165922] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:05 hpcnode82 mlptrain.log[165923] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 01:24:06 hpcnode82 mlptrain.log[165921] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 01:24:06 hpcnode82 mlptrain.log[165924] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 01:24:06 hpcnode82 mlptrain.log[165927] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 01:24:06 hpcnode82 mlptrain.log[165925] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 01:24:06 hpcnode82 mlptrain.log[165928] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 01:24:07 hpcnode82 mlptrain.log[165920] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 01:24:08 hpcnode82 mlptrain.log[165922] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 01:24:08 hpcnode82 mlptrain.log[165920] INFO Running MLP MD
2024-03-22 01:24:08 hpcnode82 mlptrain.log[165920] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:08 hpcnode82 mlptrain.log[165920] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:08 hpcnode82 mlptrain.log[165921] INFO Running MLP MD
2024-03-22 01:24:08 hpcnode82 mlptrain.log[165921] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:08 hpcnode82 mlptrain.log[165921] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:11 hpcnode82 mlptrain.log[165920] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 01:24:11 hpcnode82 mlptrain.log[165923] INFO Running MLP MD
2024-03-22 01:24:11 hpcnode82 mlptrain.log[165923] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:11 hpcnode82 mlptrain.log[165923] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:11 hpcnode82 mlptrain.log[165921] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 01:24:12 hpcnode82 mlptrain.log[165924] INFO Running MLP MD
2024-03-22 01:24:12 hpcnode82 mlptrain.log[165924] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:12 hpcnode82 mlptrain.log[165924] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:12 hpcnode82 mlptrain.log[165925] INFO Running MLP MD
2024-03-22 01:24:12 hpcnode82 mlptrain.log[165925] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:12 hpcnode82 mlptrain.log[165925] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:12 hpcnode82 mlptrain.log[165927] INFO Running MLP MD
2024-03-22 01:24:12 hpcnode82 mlptrain.log[165927] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:12 hpcnode82 mlptrain.log[165927] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:12 hpcnode82 mlptrain.log[165928] INFO Running MLP MD
2024-03-22 01:24:12 hpcnode82 mlptrain.log[165928] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:12 hpcnode82 mlptrain.log[165928] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:13 hpcnode82 mlptrain.log[165920] INFO Running MLP MD
2024-03-22 01:24:13 hpcnode82 mlptrain.log[165920] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:13 hpcnode82 mlptrain.log[165920] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:13 hpcnode82 mlptrain.log[165922] INFO Running MLP MD
2024-03-22 01:24:13 hpcnode82 mlptrain.log[165922] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:13 hpcnode82 mlptrain.log[165922] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:14 hpcnode82 mlptrain.log[165923] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 01:24:15 hpcnode82 mlptrain.log[165928] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 01:24:15 hpcnode82 mlptrain.log[165925] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 01:24:15 hpcnode82 mlptrain.log[165924] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 01:24:15 hpcnode82 mlptrain.log[165927] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 01:24:16 hpcnode82 mlptrain.log[165922] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 01:24:17 hpcnode82 mlptrain.log[165920] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 01:24:17 hpcnode82 mlptrain.log[165921] INFO Running MLP MD
2024-03-22 01:24:17 hpcnode82 mlptrain.log[165921] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:17 hpcnode82 mlptrain.log[165921] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:20 hpcnode82 mlptrain.log[165921] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 01:24:23 hpcnode82 mlptrain.log[165920] INFO Running MLP MD
2024-03-22 01:24:23 hpcnode82 mlptrain.log[165920] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:23 hpcnode82 mlptrain.log[165920] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:26 hpcnode82 mlptrain.log[165920] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 01:24:26 hpcnode82 mlptrain.log[165923] INFO Running MLP MD
2024-03-22 01:24:26 hpcnode82 mlptrain.log[165923] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:26 hpcnode82 mlptrain.log[165923] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:27 hpcnode82 mlptrain.log[165924] INFO Running MLP MD
2024-03-22 01:24:27 hpcnode82 mlptrain.log[165924] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:27 hpcnode82 mlptrain.log[165924] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:27 hpcnode82 mlptrain.log[165925] INFO Running MLP MD
2024-03-22 01:24:27 hpcnode82 mlptrain.log[165925] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:27 hpcnode82 mlptrain.log[165925] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:27 hpcnode82 mlptrain.log[165928] INFO Running MLP MD
2024-03-22 01:24:27 hpcnode82 mlptrain.log[165928] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:27 hpcnode82 mlptrain.log[165928] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:28 hpcnode82 mlptrain.log[165927] INFO Running MLP MD
2024-03-22 01:24:28 hpcnode82 mlptrain.log[165927] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:28 hpcnode82 mlptrain.log[165927] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:29 hpcnode82 mlptrain.log[165922] INFO Running MLP MD
2024-03-22 01:24:29 hpcnode82 mlptrain.log[165922] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:29 hpcnode82 mlptrain.log[165922] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:29 hpcnode82 mlptrain.log[165923] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 01:24:30 hpcnode82 mlptrain.log[165928] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 01:24:31 hpcnode82 mlptrain.log[165924] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 01:24:31 hpcnode82 mlptrain.log[165927] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 01:24:31 hpcnode82 mlptrain.log[165925] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 01:24:32 hpcnode82 mlptrain.log[165922] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 01:24:33 hpcnode82 mlptrain.log[165921] INFO Running MLP MD
2024-03-22 01:24:33 hpcnode82 mlptrain.log[165921] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:33 hpcnode82 mlptrain.log[165921] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:36 hpcnode82 mlptrain.log[165921] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 01:24:38 hpcnode82 mlptrain.log[165920] INFO Running MLP MD
2024-03-22 01:24:38 hpcnode82 mlptrain.log[165920] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:38 hpcnode82 mlptrain.log[165920] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:41 hpcnode82 mlptrain.log[165920] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 01:24:45 hpcnode82 mlptrain.log[165923] INFO Running MLP MD
2024-03-22 01:24:45 hpcnode82 mlptrain.log[165923] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:45 hpcnode82 mlptrain.log[165923] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:46 hpcnode82 mlptrain.log[165924] INFO Running MLP MD
2024-03-22 01:24:46 hpcnode82 mlptrain.log[165924] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:46 hpcnode82 mlptrain.log[165924] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:46 hpcnode82 mlptrain.log[165928] INFO Running MLP MD
2024-03-22 01:24:46 hpcnode82 mlptrain.log[165928] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:46 hpcnode82 mlptrain.log[165928] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:47 hpcnode82 mlptrain.log[165925] INFO Running MLP MD
2024-03-22 01:24:47 hpcnode82 mlptrain.log[165925] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:47 hpcnode82 mlptrain.log[165925] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:47 hpcnode82 mlptrain.log[165922] INFO Running MLP MD
2024-03-22 01:24:47 hpcnode82 mlptrain.log[165922] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:47 hpcnode82 mlptrain.log[165922] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:47 hpcnode82 mlptrain.log[165927] INFO Running MLP MD
2024-03-22 01:24:47 hpcnode82 mlptrain.log[165927] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:47 hpcnode82 mlptrain.log[165927] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:48 hpcnode82 mlptrain.log[165923] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 01:24:49 hpcnode82 mlptrain.log[165924] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 01:24:49 hpcnode82 mlptrain.log[165928] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 01:24:50 hpcnode82 mlptrain.log[165922] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 01:24:50 hpcnode82 mlptrain.log[165925] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 01:24:50 hpcnode82 mlptrain.log[165927] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 01:24:52 hpcnode82 mlptrain.log[165921] INFO Running MLP MD
2024-03-22 01:24:52 hpcnode82 mlptrain.log[165921] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:52 hpcnode82 mlptrain.log[165921] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:24:55 hpcnode82 mlptrain.log[165921] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 01:24:58 hpcnode82 mlptrain.log[165920] INFO Running MLP MD
2024-03-22 01:24:58 hpcnode82 mlptrain.log[165920] INFO Using 1 core(s) for MLP MD
2024-03-22 01:24:58 hpcnode82 mlptrain.log[165920] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:01 hpcnode82 mlptrain.log[165920] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 01:25:08 hpcnode82 mlptrain.log[165923] INFO Running MLP MD
2024-03-22 01:25:08 hpcnode82 mlptrain.log[165923] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:08 hpcnode82 mlptrain.log[165923] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:09 hpcnode82 mlptrain.log[165924] INFO Running MLP MD
2024-03-22 01:25:09 hpcnode82 mlptrain.log[165924] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:09 hpcnode82 mlptrain.log[165924] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:09 hpcnode82 mlptrain.log[165928] INFO Running MLP MD
2024-03-22 01:25:09 hpcnode82 mlptrain.log[165928] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:09 hpcnode82 mlptrain.log[165928] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:10 hpcnode82 mlptrain.log[165925] INFO Running MLP MD
2024-03-22 01:25:10 hpcnode82 mlptrain.log[165925] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:10 hpcnode82 mlptrain.log[165925] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:10 hpcnode82 mlptrain.log[165922] INFO Running MLP MD
2024-03-22 01:25:10 hpcnode82 mlptrain.log[165922] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:10 hpcnode82 mlptrain.log[165922] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:11 hpcnode82 mlptrain.log[165923] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 01:25:11 hpcnode82 mlptrain.log[165927] INFO Running MLP MD
2024-03-22 01:25:11 hpcnode82 mlptrain.log[165927] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:11 hpcnode82 mlptrain.log[165927] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:12 hpcnode82 mlptrain.log[165924] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 01:25:13 hpcnode82 mlptrain.log[165928] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 01:25:13 hpcnode82 mlptrain.log[165922] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 01:25:13 hpcnode82 mlptrain.log[165925] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 01:25:14 hpcnode82 mlptrain.log[165927] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 01:25:16 hpcnode82 mlptrain.log[165921] INFO Running MLP MD
2024-03-22 01:25:16 hpcnode82 mlptrain.log[165921] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:16 hpcnode82 mlptrain.log[165921] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:19 hpcnode82 mlptrain.log[165921] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 01:25:22 hpcnode82 mlptrain.log[165920] INFO Running MLP MD
2024-03-22 01:25:22 hpcnode82 mlptrain.log[165920] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:22 hpcnode82 mlptrain.log[165920] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:25 hpcnode82 mlptrain.log[165920] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 01:25:37 hpcnode82 mlptrain.log[165923] INFO Running MLP MD
2024-03-22 01:25:37 hpcnode82 mlptrain.log[165923] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:37 hpcnode82 mlptrain.log[165923] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:40 hpcnode82 mlptrain.log[165922] INFO Running MLP MD
2024-03-22 01:25:40 hpcnode82 mlptrain.log[165922] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:40 hpcnode82 mlptrain.log[165922] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:40 hpcnode82 mlptrain.log[165928] INFO Running MLP MD
2024-03-22 01:25:40 hpcnode82 mlptrain.log[165928] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:40 hpcnode82 mlptrain.log[165928] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:41 hpcnode82 mlptrain.log[165924] INFO Running MLP MD
2024-03-22 01:25:41 hpcnode82 mlptrain.log[165924] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:41 hpcnode82 mlptrain.log[165924] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:41 hpcnode82 mlptrain.log[165923] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 01:25:42 hpcnode82 mlptrain.log[165925] INFO Running MLP MD
2024-03-22 01:25:42 hpcnode82 mlptrain.log[165925] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:42 hpcnode82 mlptrain.log[165925] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:43 hpcnode82 mlptrain.log[165927] INFO Running MLP MD
2024-03-22 01:25:43 hpcnode82 mlptrain.log[165927] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:43 hpcnode82 mlptrain.log[165927] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:43 hpcnode82 mlptrain.log[165922] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 01:25:43 hpcnode82 mlptrain.log[165928] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 01:25:44 hpcnode82 mlptrain.log[165924] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 01:25:45 hpcnode82 mlptrain.log[165925] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 01:25:46 hpcnode82 mlptrain.log[165927] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 01:25:47 hpcnode82 mlptrain.log[165921] INFO Running MLP MD
2024-03-22 01:25:47 hpcnode82 mlptrain.log[165921] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:47 hpcnode82 mlptrain.log[165921] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:50 hpcnode82 mlptrain.log[165921] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 01:25:52 hpcnode82 mlptrain.log[165920] INFO Running MLP MD
2024-03-22 01:25:52 hpcnode82 mlptrain.log[165920] INFO Using 1 core(s) for MLP MD
2024-03-22 01:25:52 hpcnode82 mlptrain.log[165920] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:25:56 hpcnode82 mlptrain.log[165920] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 01:26:18 hpcnode82 mlptrain.log[165923] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 01:26:18 hpcnode82 autode.log.log[165923] INFO Calculation is in the gas phase
2024-03-22 01:26:18 hpcnode82 autode.log.log[165923] INFO Running calculation tmp_orca
2024-03-22 01:26:18 hpcnode82 autode.log.log[165923] INFO Generating input file(s) for tmp_orca
2024-03-22 01:26:18 hpcnode82 autode.log.log[165923] INFO No calculations have been performed here yet
2024-03-22 01:26:18 hpcnode82 autode.log.log[165923] INFO Running tmp_orca.inp using orca
2024-03-22 01:26:18 hpcnode82 autode.log.log[165923] INFO Setting the availability of ORCA
2024-03-22 01:26:18 hpcnode82 autode.log.log[165923] INFO ORCA is available
2024-03-22 01:26:18 hpcnode82 autode.log.log[165923] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp7m2ccfmb
2024-03-22 01:26:18 hpcnode82 autode.log.log[165923] INFO Copying ['tmp_orca.inp']
2024-03-22 01:26:18 hpcnode82 autode.log.log[165923] INFO Function   ...running
2024-03-22 01:26:20 hpcnode82 mlptrain.log[165924] INFO Running MLP MD
2024-03-22 01:26:20 hpcnode82 mlptrain.log[165924] INFO Using 1 core(s) for MLP MD
2024-03-22 01:26:20 hpcnode82 mlptrain.log[165924] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:26:21 hpcnode82 mlptrain.log[165928] INFO Running MLP MD
2024-03-22 01:26:21 hpcnode82 mlptrain.log[165928] INFO Using 1 core(s) for MLP MD
2024-03-22 01:26:21 hpcnode82 mlptrain.log[165928] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:26:21 hpcnode82 mlptrain.log[165925] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 01:26:21 hpcnode82 autode.log.log[165925] INFO Calculation is in the gas phase
2024-03-22 01:26:21 hpcnode82 autode.log.log[165925] INFO Running calculation tmp_orca
2024-03-22 01:26:21 hpcnode82 autode.log.log[165925] INFO Generating input file(s) for tmp_orca
2024-03-22 01:26:21 hpcnode82 autode.log.log[165925] INFO No calculations have been performed here yet
2024-03-22 01:26:21 hpcnode82 autode.log.log[165925] INFO Running tmp_orca.inp using orca
2024-03-22 01:26:21 hpcnode82 autode.log.log[165925] INFO Setting the availability of ORCA
2024-03-22 01:26:21 hpcnode82 autode.log.log[165925] INFO ORCA is available
2024-03-22 01:26:21 hpcnode82 autode.log.log[165925] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp9g7n7qld
2024-03-22 01:26:21 hpcnode82 autode.log.log[165925] INFO Copying ['tmp_orca.inp']
2024-03-22 01:26:21 hpcnode82 autode.log.log[165925] INFO Function   ...running
2024-03-22 01:26:22 hpcnode82 mlptrain.log[165922] INFO Running MLP MD
2024-03-22 01:26:22 hpcnode82 mlptrain.log[165922] INFO Using 1 core(s) for MLP MD
2024-03-22 01:26:22 hpcnode82 mlptrain.log[165922] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:26:23 hpcnode82 mlptrain.log[165924] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 01:26:23 hpcnode82 mlptrain.log[165927] INFO Running MLP MD
2024-03-22 01:26:24 hpcnode82 mlptrain.log[165927] INFO Using 1 core(s) for MLP MD
2024-03-22 01:26:24 hpcnode82 mlptrain.log[165927] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:26:24 hpcnode82 mlptrain.log[165928] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 01:26:25 hpcnode82 mlptrain.log[165922] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 01:26:26 hpcnode82 mlptrain.log[165927] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 01:26:27 hpcnode82 mlptrain.log[165921] INFO Running MLP MD
2024-03-22 01:26:27 hpcnode82 mlptrain.log[165921] INFO Using 1 core(s) for MLP MD
2024-03-22 01:26:27 hpcnode82 mlptrain.log[165921] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:26:30 hpcnode82 mlptrain.log[165921] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 01:26:32 hpcnode82 mlptrain.log[165920] INFO Running MLP MD
2024-03-22 01:26:32 hpcnode82 mlptrain.log[165920] INFO Using 1 core(s) for MLP MD
2024-03-22 01:26:32 hpcnode82 mlptrain.log[165920] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:26:35 hpcnode82 mlptrain.log[165920] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 01:27:10 hpcnode82 mlptrain.log[165924] INFO Running MLP MD
2024-03-22 01:27:10 hpcnode82 mlptrain.log[165924] INFO Using 1 core(s) for MLP MD
2024-03-22 01:27:10 hpcnode82 mlptrain.log[165924] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:27:10 hpcnode82 mlptrain.log[165928] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 01:27:12 hpcnode82 mlptrain.log[165924] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 01:27:13 hpcnode82 mlptrain.log[165922] INFO Running MLP MD
2024-03-22 01:27:13 hpcnode82 mlptrain.log[165922] INFO Using 1 core(s) for MLP MD
2024-03-22 01:27:13 hpcnode82 mlptrain.log[165922] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:27:16 hpcnode82 mlptrain.log[165927] INFO Running MLP MD
2024-03-22 01:27:16 hpcnode82 mlptrain.log[165927] INFO Using 1 core(s) for MLP MD
2024-03-22 01:27:16 hpcnode82 mlptrain.log[165927] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:27:16 hpcnode82 mlptrain.log[165922] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 01:27:19 hpcnode82 mlptrain.log[165927] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 01:27:20 hpcnode82 mlptrain.log[165921] INFO Running MLP MD
2024-03-22 01:27:20 hpcnode82 mlptrain.log[165921] INFO Using 1 core(s) for MLP MD
2024-03-22 01:27:20 hpcnode82 mlptrain.log[165921] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:27:23 hpcnode82 mlptrain.log[165920] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 01:27:23 hpcnode82 mlptrain.log[165921] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 01:27:35 hpcnode82 mlptrain.log[165928] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 01:27:35 hpcnode82 autode.log.log[165928] INFO Calculation is in the gas phase
2024-03-22 01:27:35 hpcnode82 autode.log.log[165928] INFO Running calculation tmp_orca
2024-03-22 01:27:35 hpcnode82 autode.log.log[165928] INFO Generating input file(s) for tmp_orca
2024-03-22 01:27:35 hpcnode82 autode.log.log[165928] INFO No calculations have been performed here yet
2024-03-22 01:27:35 hpcnode82 autode.log.log[165928] INFO Running tmp_orca.inp using orca
2024-03-22 01:27:35 hpcnode82 autode.log.log[165928] INFO Setting the availability of ORCA
2024-03-22 01:27:35 hpcnode82 autode.log.log[165928] INFO ORCA is available
2024-03-22 01:27:35 hpcnode82 autode.log.log[165928] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp12_p4tjv
2024-03-22 01:27:35 hpcnode82 autode.log.log[165928] INFO Copying ['tmp_orca.inp']
2024-03-22 01:27:35 hpcnode82 autode.log.log[165928] INFO Function   ...running
2024-03-22 01:27:44 hpcnode82 mlptrain.log[165920] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 01:27:44 hpcnode82 autode.log.log[165920] INFO Calculation is in the gas phase
2024-03-22 01:27:44 hpcnode82 autode.log.log[165920] INFO Running calculation tmp_orca
2024-03-22 01:27:44 hpcnode82 autode.log.log[165920] INFO Generating input file(s) for tmp_orca
2024-03-22 01:27:44 hpcnode82 autode.log.log[165920] INFO No calculations have been performed here yet
2024-03-22 01:27:44 hpcnode82 autode.log.log[165920] INFO Running tmp_orca.inp using orca
2024-03-22 01:27:44 hpcnode82 autode.log.log[165920] INFO Setting the availability of ORCA
2024-03-22 01:27:44 hpcnode82 autode.log.log[165920] INFO ORCA is available
2024-03-22 01:27:44 hpcnode82 autode.log.log[165920] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpaopcm9oo
2024-03-22 01:27:44 hpcnode82 autode.log.log[165920] INFO Copying ['tmp_orca.inp']
2024-03-22 01:27:44 hpcnode82 autode.log.log[165920] INFO Function   ...running
2024-03-22 01:28:12 hpcnode82 mlptrain.log[165924] INFO Running MLP MD
2024-03-22 01:28:12 hpcnode82 mlptrain.log[165924] INFO Using 1 core(s) for MLP MD
2024-03-22 01:28:12 hpcnode82 mlptrain.log[165924] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:28:15 hpcnode82 mlptrain.log[165924] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 01:28:22 hpcnode82 mlptrain.log[165927] INFO Running MLP MD
2024-03-22 01:28:22 hpcnode82 mlptrain.log[165927] INFO Using 1 core(s) for MLP MD
2024-03-22 01:28:22 hpcnode82 mlptrain.log[165927] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:28:25 hpcnode82 mlptrain.log[165927] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 01:28:25 hpcnode82 mlptrain.log[165922] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 01:28:28 hpcnode82 mlptrain.log[165921] INFO Running MLP MD
2024-03-22 01:28:28 hpcnode82 mlptrain.log[165921] INFO Using 1 core(s) for MLP MD
2024-03-22 01:28:28 hpcnode82 mlptrain.log[165921] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:28:30 hpcnode82 mlptrain.log[165922] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 01:28:30 hpcnode82 autode.log.log[165922] INFO Calculation is in the gas phase
2024-03-22 01:28:30 hpcnode82 autode.log.log[165922] INFO Running calculation tmp_orca
2024-03-22 01:28:30 hpcnode82 autode.log.log[165922] INFO Generating input file(s) for tmp_orca
2024-03-22 01:28:30 hpcnode82 autode.log.log[165922] INFO No calculations have been performed here yet
2024-03-22 01:28:30 hpcnode82 autode.log.log[165922] INFO Running tmp_orca.inp using orca
2024-03-22 01:28:30 hpcnode82 autode.log.log[165922] INFO Setting the availability of ORCA
2024-03-22 01:28:30 hpcnode82 autode.log.log[165922] INFO ORCA is available
2024-03-22 01:28:30 hpcnode82 autode.log.log[165922] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp2tysjpna
2024-03-22 01:28:30 hpcnode82 autode.log.log[165922] INFO Copying ['tmp_orca.inp']
2024-03-22 01:28:30 hpcnode82 autode.log.log[165922] INFO Function   ...running
2024-03-22 01:28:31 hpcnode82 mlptrain.log[165921] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 01:29:38 hpcnode82 mlptrain.log[165924] INFO Running MLP MD
2024-03-22 01:29:38 hpcnode82 mlptrain.log[165924] INFO Using 1 core(s) for MLP MD
2024-03-22 01:29:38 hpcnode82 mlptrain.log[165924] INFO Initialising initial velocities for 300.0 K
2024-03-22 01:29:41 hpcnode82 mlptrain.log[165924] INFO Running 3460 steps with a timestep of 0.5 fs
2024-03-22 01:29:51 hpcnode82 mlptrain.log[165927] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 01:29:51 hpcnode82 autode.log.log[165927] INFO Calculation is in the gas phase
2024-03-22 01:29:51 hpcnode82 autode.log.log[165927] INFO Running calculation tmp_orca
2024-03-22 01:29:51 hpcnode82 autode.log.log[165927] INFO Generating input file(s) for tmp_orca
2024-03-22 01:29:51 hpcnode82 autode.log.log[165927] INFO No calculations have been performed here yet
2024-03-22 01:29:51 hpcnode82 autode.log.log[165927] INFO Running tmp_orca.inp using orca
2024-03-22 01:29:51 hpcnode82 autode.log.log[165927] INFO Setting the availability of ORCA
2024-03-22 01:29:51 hpcnode82 autode.log.log[165927] INFO ORCA is available
2024-03-22 01:29:51 hpcnode82 autode.log.log[165927] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpyhnyup9v
2024-03-22 01:29:51 hpcnode82 autode.log.log[165927] INFO Copying ['tmp_orca.inp']
2024-03-22 01:29:51 hpcnode82 autode.log.log[165927] INFO Function   ...running
2024-03-22 01:30:01 hpcnode82 mlptrain.log[165921] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 01:30:08 hpcnode82 mlptrain.log[165921] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 01:30:08 hpcnode82 autode.log.log[165921] INFO Calculation is in the gas phase
2024-03-22 01:30:08 hpcnode82 autode.log.log[165921] INFO Running calculation tmp_orca
2024-03-22 01:30:08 hpcnode82 autode.log.log[165921] INFO Generating input file(s) for tmp_orca
2024-03-22 01:30:08 hpcnode82 autode.log.log[165921] INFO No calculations have been performed here yet
2024-03-22 01:30:08 hpcnode82 autode.log.log[165921] INFO Running tmp_orca.inp using orca
2024-03-22 01:30:08 hpcnode82 autode.log.log[165921] INFO Setting the availability of ORCA
2024-03-22 01:30:08 hpcnode82 autode.log.log[165921] INFO ORCA is available
2024-03-22 01:30:08 hpcnode82 autode.log.log[165921] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpt_2ey9u2
2024-03-22 01:30:08 hpcnode82 autode.log.log[165921] INFO Copying ['tmp_orca.inp']
2024-03-22 01:30:08 hpcnode82 autode.log.log[165921] INFO Function   ...running
2024-03-22 01:31:27 hpcnode82 mlptrain.log[165924] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 02:05:59 hpcnode82 autode.log.log[165926] INFO            ...done
2024-03-22 02:05:59 hpcnode82 autode.log.log[165926] INFO Copying back tmp_orca.inp
2024-03-22 02:05:59 hpcnode82 autode.log.log[165926] INFO Copying back tmp_orca.out
2024-03-22 02:05:59 hpcnode82 autode.log.log[165926] INFO Copying back tmp_orca.xyz
2024-03-22 02:05:59 hpcnode82 autode.log.log[165926] INFO Removing temporary directory
2024-03-22 02:05:59 hpcnode82 autode.log.log[165926] INFO Keeping input files
2024-03-22 02:05:59 hpcnode82 autode.log.log[165926] INFO Setting output file lines
2024-03-22 02:05:59 hpcnode82 autode.log.log[165926] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 02:05:59 hpcnode82 autode.log.log[165926] INFO Getting gradients from tmp_orca.out
2024-03-22 02:05:59 hpcnode82 autode.log.log[165926] INFO Getting energy from tmp_orca.out
2024-03-22 02:05:59 hpcnode82 autode.log.log[165926] INFO Checking for tmp_orca.out normal termination
2024-03-22 02:05:59 hpcnode82 autode.log.log[165926] INFO orca terminated normally
2024-03-22 02:05:59 hpcnode82 autode.log.log[165926] INFO Getting atomic charges from tmp_orca.out
2024-03-22 02:06:43 hpcnode82 autode.log.log[165919] INFO            ...done
2024-03-22 02:06:43 hpcnode82 autode.log.log[165919] INFO Copying back tmp_orca.inp
2024-03-22 02:06:43 hpcnode82 autode.log.log[165919] INFO Copying back tmp_orca.out
2024-03-22 02:06:43 hpcnode82 autode.log.log[165919] INFO Copying back tmp_orca.xyz
2024-03-22 02:06:43 hpcnode82 autode.log.log[165919] INFO Removing temporary directory
2024-03-22 02:06:43 hpcnode82 autode.log.log[165919] INFO Keeping input files
2024-03-22 02:06:43 hpcnode82 autode.log.log[165919] INFO Setting output file lines
2024-03-22 02:06:43 hpcnode82 autode.log.log[165919] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 02:06:43 hpcnode82 autode.log.log[165919] INFO Getting gradients from tmp_orca.out
2024-03-22 02:06:43 hpcnode82 autode.log.log[165919] INFO Getting energy from tmp_orca.out
2024-03-22 02:06:43 hpcnode82 autode.log.log[165919] INFO Checking for tmp_orca.out normal termination
2024-03-22 02:06:43 hpcnode82 autode.log.log[165919] INFO orca terminated normally
2024-03-22 02:06:43 hpcnode82 autode.log.log[165919] INFO Getting atomic charges from tmp_orca.out
2024-03-22 02:07:17 hpcnode82 autode.log.log[165928] INFO            ...done
2024-03-22 02:07:17 hpcnode82 autode.log.log[165928] INFO Copying back tmp_orca.inp
2024-03-22 02:07:17 hpcnode82 autode.log.log[165928] INFO Copying back tmp_orca.out
2024-03-22 02:07:17 hpcnode82 autode.log.log[165928] INFO Copying back tmp_orca.xyz
2024-03-22 02:07:17 hpcnode82 autode.log.log[165928] INFO Removing temporary directory
2024-03-22 02:07:17 hpcnode82 autode.log.log[165928] INFO Keeping input files
2024-03-22 02:07:17 hpcnode82 autode.log.log[165928] INFO Setting output file lines
2024-03-22 02:07:17 hpcnode82 autode.log.log[165928] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 02:07:17 hpcnode82 autode.log.log[165928] INFO Getting gradients from tmp_orca.out
2024-03-22 02:07:17 hpcnode82 autode.log.log[165928] INFO Getting energy from tmp_orca.out
2024-03-22 02:07:17 hpcnode82 autode.log.log[165928] INFO Checking for tmp_orca.out normal termination
2024-03-22 02:07:17 hpcnode82 autode.log.log[165928] INFO orca terminated normally
2024-03-22 02:07:17 hpcnode82 autode.log.log[165928] INFO Getting atomic charges from tmp_orca.out
2024-03-22 02:08:00 hpcnode82 autode.log.log[165920] INFO            ...done
2024-03-22 02:08:00 hpcnode82 autode.log.log[165920] INFO Copying back tmp_orca.inp
2024-03-22 02:08:00 hpcnode82 autode.log.log[165920] INFO Copying back tmp_orca.out
2024-03-22 02:08:00 hpcnode82 autode.log.log[165920] INFO Copying back tmp_orca.xyz
2024-03-22 02:08:00 hpcnode82 autode.log.log[165920] INFO Removing temporary directory
2024-03-22 02:08:00 hpcnode82 autode.log.log[165920] INFO Keeping input files
2024-03-22 02:08:00 hpcnode82 autode.log.log[165920] INFO Setting output file lines
2024-03-22 02:08:00 hpcnode82 autode.log.log[165920] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 02:08:00 hpcnode82 autode.log.log[165920] INFO Getting gradients from tmp_orca.out
2024-03-22 02:08:00 hpcnode82 autode.log.log[165920] INFO Getting energy from tmp_orca.out
2024-03-22 02:08:00 hpcnode82 autode.log.log[165920] INFO Checking for tmp_orca.out normal termination
2024-03-22 02:08:00 hpcnode82 autode.log.log[165920] INFO orca terminated normally
2024-03-22 02:08:00 hpcnode82 autode.log.log[165920] INFO Getting atomic charges from tmp_orca.out
2024-03-22 02:08:03 hpcnode82 autode.log.log[165925] INFO            ...done
2024-03-22 02:08:03 hpcnode82 autode.log.log[165925] INFO Copying back tmp_orca.inp
2024-03-22 02:08:03 hpcnode82 autode.log.log[165925] INFO Copying back tmp_orca.out
2024-03-22 02:08:03 hpcnode82 autode.log.log[165925] INFO Copying back tmp_orca.xyz
2024-03-22 02:08:03 hpcnode82 autode.log.log[165925] INFO Removing temporary directory
2024-03-22 02:08:03 hpcnode82 autode.log.log[165925] INFO Keeping input files
2024-03-22 02:08:03 hpcnode82 autode.log.log[165925] INFO Setting output file lines
2024-03-22 02:08:03 hpcnode82 autode.log.log[165925] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 02:08:03 hpcnode82 autode.log.log[165925] INFO Getting gradients from tmp_orca.out
2024-03-22 02:08:03 hpcnode82 autode.log.log[165925] INFO Getting energy from tmp_orca.out
2024-03-22 02:08:03 hpcnode82 autode.log.log[165925] INFO Checking for tmp_orca.out normal termination
2024-03-22 02:08:03 hpcnode82 autode.log.log[165925] INFO orca terminated normally
2024-03-22 02:08:03 hpcnode82 autode.log.log[165925] INFO Getting atomic charges from tmp_orca.out
2024-03-22 02:17:35 hpcnode82 autode.log.log[165923] INFO            ...done
2024-03-22 02:17:35 hpcnode82 autode.log.log[165923] INFO Copying back tmp_orca.inp
2024-03-22 02:17:35 hpcnode82 autode.log.log[165923] INFO Copying back tmp_orca.out
2024-03-22 02:17:35 hpcnode82 autode.log.log[165923] INFO Copying back tmp_orca.xyz
2024-03-22 02:17:35 hpcnode82 autode.log.log[165923] INFO Removing temporary directory
2024-03-22 02:17:35 hpcnode82 autode.log.log[165923] INFO Keeping input files
2024-03-22 02:17:35 hpcnode82 autode.log.log[165923] INFO Setting output file lines
2024-03-22 02:17:35 hpcnode82 autode.log.log[165923] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 02:17:35 hpcnode82 autode.log.log[165923] INFO Getting gradients from tmp_orca.out
2024-03-22 02:17:35 hpcnode82 autode.log.log[165923] INFO Getting energy from tmp_orca.out
2024-03-22 02:17:35 hpcnode82 autode.log.log[165923] INFO Checking for tmp_orca.out normal termination
2024-03-22 02:17:35 hpcnode82 autode.log.log[165923] INFO orca terminated normally
2024-03-22 02:17:35 hpcnode82 autode.log.log[165923] INFO Getting atomic charges from tmp_orca.out
2024-03-22 02:20:11 hpcnode82 autode.log.log[165922] INFO            ...done
2024-03-22 02:20:11 hpcnode82 autode.log.log[165922] INFO Copying back tmp_orca.inp
2024-03-22 02:20:11 hpcnode82 autode.log.log[165922] INFO Copying back tmp_orca.out
2024-03-22 02:20:11 hpcnode82 autode.log.log[165922] INFO Copying back tmp_orca.xyz
2024-03-22 02:20:11 hpcnode82 autode.log.log[165922] INFO Removing temporary directory
2024-03-22 02:20:11 hpcnode82 autode.log.log[165922] INFO Keeping input files
2024-03-22 02:20:11 hpcnode82 autode.log.log[165922] INFO Setting output file lines
2024-03-22 02:20:11 hpcnode82 autode.log.log[165922] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 02:20:11 hpcnode82 autode.log.log[165922] INFO Getting gradients from tmp_orca.out
2024-03-22 02:20:11 hpcnode82 autode.log.log[165922] INFO Getting energy from tmp_orca.out
2024-03-22 02:20:11 hpcnode82 autode.log.log[165922] INFO Checking for tmp_orca.out normal termination
2024-03-22 02:20:11 hpcnode82 autode.log.log[165922] INFO orca terminated normally
2024-03-22 02:20:11 hpcnode82 autode.log.log[165922] INFO Getting atomic charges from tmp_orca.out
2024-03-22 02:20:55 hpcnode82 autode.log.log[165921] INFO            ...done
2024-03-22 02:20:55 hpcnode82 autode.log.log[165921] INFO Copying back tmp_orca.inp
2024-03-22 02:20:55 hpcnode82 autode.log.log[165921] INFO Copying back tmp_orca.out
2024-03-22 02:20:55 hpcnode82 autode.log.log[165921] INFO Copying back tmp_orca.xyz
2024-03-22 02:20:55 hpcnode82 autode.log.log[165921] INFO Removing temporary directory
2024-03-22 02:20:55 hpcnode82 autode.log.log[165921] INFO Keeping input files
2024-03-22 02:20:55 hpcnode82 autode.log.log[165921] INFO Setting output file lines
2024-03-22 02:20:55 hpcnode82 autode.log.log[165921] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 02:20:55 hpcnode82 autode.log.log[165921] INFO Getting gradients from tmp_orca.out
2024-03-22 02:20:55 hpcnode82 autode.log.log[165921] INFO Getting energy from tmp_orca.out
2024-03-22 02:20:55 hpcnode82 autode.log.log[165921] INFO Checking for tmp_orca.out normal termination
2024-03-22 02:20:55 hpcnode82 autode.log.log[165921] INFO orca terminated normally
2024-03-22 02:20:55 hpcnode82 autode.log.log[165921] INFO Getting atomic charges from tmp_orca.out
2024-03-22 02:21:54 hpcnode82 autode.log.log[165927] INFO            ...done
2024-03-22 02:21:54 hpcnode82 autode.log.log[165927] INFO Copying back tmp_orca.inp
2024-03-22 02:21:54 hpcnode82 autode.log.log[165927] INFO Copying back tmp_orca.out
2024-03-22 02:21:54 hpcnode82 autode.log.log[165927] INFO Copying back tmp_orca.xyz
2024-03-22 02:21:54 hpcnode82 autode.log.log[165927] INFO Removing temporary directory
2024-03-22 02:21:54 hpcnode82 autode.log.log[165927] INFO Keeping input files
2024-03-22 02:21:54 hpcnode82 autode.log.log[165927] INFO Setting output file lines
2024-03-22 02:21:54 hpcnode82 autode.log.log[165927] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 02:21:54 hpcnode82 autode.log.log[165927] INFO Getting gradients from tmp_orca.out
2024-03-22 02:21:54 hpcnode82 autode.log.log[165927] INFO Getting energy from tmp_orca.out
2024-03-22 02:21:54 hpcnode82 autode.log.log[165927] INFO Checking for tmp_orca.out normal termination
2024-03-22 02:21:54 hpcnode82 autode.log.log[165927] INFO orca terminated normally
2024-03-22 02:21:54 hpcnode82 autode.log.log[165927] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-22 02:21:55 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-22 02:21:55 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-22 02:21:55 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-22 02:21:55 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-22 02:21:55 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *108* training data
2024-03-22 02:25:40 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 3.8 m
2024-03-22 02:25:40 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171503] INFO Running an extra 309.0 fs of MD
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171503] INFO Running MLP MD
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171503] INFO Using 1 core(s) for MLP MD
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171503] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171505] INFO Running an extra 309.0 fs of MD
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171505] INFO Running MLP MD
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171505] INFO Using 1 core(s) for MLP MD
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171505] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171500] INFO Running an extra 309.0 fs of MD
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171500] INFO Running MLP MD
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171500] INFO Using 1 core(s) for MLP MD
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171500] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171502] INFO Running an extra 309.0 fs of MD
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171502] INFO Running MLP MD
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171502] INFO Using 1 core(s) for MLP MD
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171502] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171506] INFO Running an extra 309.0 fs of MD
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171506] INFO Running MLP MD
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171506] INFO Using 1 core(s) for MLP MD
2024-03-22 02:25:43 hpcnode82 mlptrain.log[171506] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:25:44 hpcnode82 mlptrain.log[171497] INFO Running an extra 309.0 fs of MD
2024-03-22 02:25:44 hpcnode82 mlptrain.log[171497] INFO Running MLP MD
2024-03-22 02:25:44 hpcnode82 mlptrain.log[171497] INFO Using 1 core(s) for MLP MD
2024-03-22 02:25:44 hpcnode82 mlptrain.log[171497] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:25:45 hpcnode82 mlptrain.log[171501] INFO Running an extra 309.0 fs of MD
2024-03-22 02:25:45 hpcnode82 mlptrain.log[171501] INFO Running MLP MD
2024-03-22 02:25:45 hpcnode82 mlptrain.log[171501] INFO Using 1 core(s) for MLP MD
2024-03-22 02:25:45 hpcnode82 mlptrain.log[171501] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:25:45 hpcnode82 mlptrain.log[171499] INFO Running an extra 309.0 fs of MD
2024-03-22 02:25:45 hpcnode82 mlptrain.log[171499] INFO Running MLP MD
2024-03-22 02:25:45 hpcnode82 mlptrain.log[171499] INFO Using 1 core(s) for MLP MD
2024-03-22 02:25:45 hpcnode82 mlptrain.log[171499] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:25:46 hpcnode82 mlptrain.log[171498] INFO Running an extra 309.0 fs of MD
2024-03-22 02:25:46 hpcnode82 mlptrain.log[171498] INFO Running MLP MD
2024-03-22 02:25:46 hpcnode82 mlptrain.log[171498] INFO Using 1 core(s) for MLP MD
2024-03-22 02:25:46 hpcnode82 mlptrain.log[171498] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:25:47 hpcnode82 mlptrain.log[171504] INFO Running an extra 309.0 fs of MD
2024-03-22 02:25:47 hpcnode82 mlptrain.log[171504] INFO Running MLP MD
2024-03-22 02:25:47 hpcnode82 mlptrain.log[171504] INFO Using 1 core(s) for MLP MD
2024-03-22 02:25:47 hpcnode82 mlptrain.log[171504] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-22 02:29:18 hpcnode82 mlptrain.log[171497] INFO Running 622 steps with a timestep of 0.5 fs
2024-03-22 02:29:18 hpcnode82 mlptrain.log[171500] INFO Running 622 steps with a timestep of 0.5 fs
2024-03-22 02:29:18 hpcnode82 mlptrain.log[171506] INFO Running 622 steps with a timestep of 0.5 fs
2024-03-22 02:29:19 hpcnode82 mlptrain.log[171503] INFO Running 622 steps with a timestep of 0.5 fs
2024-03-22 02:29:19 hpcnode82 mlptrain.log[171501] INFO Running 622 steps with a timestep of 0.5 fs
2024-03-22 02:29:19 hpcnode82 mlptrain.log[171505] INFO Running 622 steps with a timestep of 0.5 fs
2024-03-22 02:29:20 hpcnode82 mlptrain.log[171499] INFO Running 622 steps with a timestep of 0.5 fs
2024-03-22 02:29:21 hpcnode82 mlptrain.log[171504] INFO Running 622 steps with a timestep of 0.5 fs
2024-03-22 02:29:21 hpcnode82 mlptrain.log[171498] INFO Running 622 steps with a timestep of 0.5 fs
2024-03-22 02:29:23 hpcnode82 mlptrain.log[171502] INFO Running 622 steps with a timestep of 0.5 fs
2024-03-22 02:29:51 hpcnode82 mlptrain.log[171500] INFO Running MLP MD
2024-03-22 02:29:51 hpcnode82 mlptrain.log[171500] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:51 hpcnode82 mlptrain.log[171500] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:51 hpcnode82 mlptrain.log[171503] INFO Running MLP MD
2024-03-22 02:29:51 hpcnode82 mlptrain.log[171503] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:51 hpcnode82 mlptrain.log[171503] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:52 hpcnode82 mlptrain.log[171501] INFO Running MLP MD
2024-03-22 02:29:52 hpcnode82 mlptrain.log[171501] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:52 hpcnode82 mlptrain.log[171501] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:52 hpcnode82 mlptrain.log[171497] INFO Running MLP MD
2024-03-22 02:29:52 hpcnode82 mlptrain.log[171497] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:52 hpcnode82 mlptrain.log[171497] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:53 hpcnode82 mlptrain.log[171506] INFO Running MLP MD
2024-03-22 02:29:53 hpcnode82 mlptrain.log[171506] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:53 hpcnode82 mlptrain.log[171506] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:53 hpcnode82 mlptrain.log[171505] INFO Running MLP MD
2024-03-22 02:29:53 hpcnode82 mlptrain.log[171505] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:53 hpcnode82 mlptrain.log[171505] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:54 hpcnode82 mlptrain.log[171499] INFO Running MLP MD
2024-03-22 02:29:54 hpcnode82 mlptrain.log[171499] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:54 hpcnode82 mlptrain.log[171499] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:55 hpcnode82 mlptrain.log[171500] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 02:29:55 hpcnode82 mlptrain.log[171503] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 02:29:55 hpcnode82 mlptrain.log[171504] INFO Running MLP MD
2024-03-22 02:29:55 hpcnode82 mlptrain.log[171504] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:55 hpcnode82 mlptrain.log[171504] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:55 hpcnode82 mlptrain.log[171501] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 02:29:56 hpcnode82 mlptrain.log[171498] INFO Running MLP MD
2024-03-22 02:29:56 hpcnode82 mlptrain.log[171498] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:56 hpcnode82 mlptrain.log[171498] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:56 hpcnode82 mlptrain.log[171497] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 02:29:56 hpcnode82 mlptrain.log[171500] INFO Running MLP MD
2024-03-22 02:29:56 hpcnode82 mlptrain.log[171500] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:56 hpcnode82 mlptrain.log[171500] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:56 hpcnode82 mlptrain.log[171503] INFO Running MLP MD
2024-03-22 02:29:56 hpcnode82 mlptrain.log[171503] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:56 hpcnode82 mlptrain.log[171503] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:56 hpcnode82 mlptrain.log[171506] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 02:29:56 hpcnode82 mlptrain.log[171501] INFO Running MLP MD
2024-03-22 02:29:56 hpcnode82 mlptrain.log[171501] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:56 hpcnode82 mlptrain.log[171501] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:56 hpcnode82 mlptrain.log[171505] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 02:29:57 hpcnode82 mlptrain.log[171502] INFO Running MLP MD
2024-03-22 02:29:57 hpcnode82 mlptrain.log[171502] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:57 hpcnode82 mlptrain.log[171502] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:57 hpcnode82 mlptrain.log[171499] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 02:29:57 hpcnode82 mlptrain.log[171497] INFO Running MLP MD
2024-03-22 02:29:57 hpcnode82 mlptrain.log[171497] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:57 hpcnode82 mlptrain.log[171497] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:58 hpcnode82 mlptrain.log[171506] INFO Running MLP MD
2024-03-22 02:29:58 hpcnode82 mlptrain.log[171506] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:58 hpcnode82 mlptrain.log[171506] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:58 hpcnode82 mlptrain.log[171505] INFO Running MLP MD
2024-03-22 02:29:58 hpcnode82 mlptrain.log[171505] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:58 hpcnode82 mlptrain.log[171505] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:58 hpcnode82 mlptrain.log[171499] INFO Running MLP MD
2024-03-22 02:29:58 hpcnode82 mlptrain.log[171499] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:58 hpcnode82 mlptrain.log[171499] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:29:58 hpcnode82 mlptrain.log[171504] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 02:29:59 hpcnode82 mlptrain.log[171500] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 02:29:59 hpcnode82 mlptrain.log[171503] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 02:29:59 hpcnode82 mlptrain.log[171498] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 02:29:59 hpcnode82 mlptrain.log[171501] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 02:29:59 hpcnode82 mlptrain.log[171497] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 02:29:59 hpcnode82 mlptrain.log[171504] INFO Running MLP MD
2024-03-22 02:29:59 hpcnode82 mlptrain.log[171504] INFO Using 1 core(s) for MLP MD
2024-03-22 02:29:59 hpcnode82 mlptrain.log[171504] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:00 hpcnode82 mlptrain.log[171502] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 02:30:01 hpcnode82 mlptrain.log[171506] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 02:30:01 hpcnode82 mlptrain.log[171505] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 02:30:01 hpcnode82 mlptrain.log[171499] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 02:30:01 hpcnode82 mlptrain.log[171498] INFO Running MLP MD
2024-03-22 02:30:01 hpcnode82 mlptrain.log[171498] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:01 hpcnode82 mlptrain.log[171498] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:01 hpcnode82 mlptrain.log[171500] INFO Running MLP MD
2024-03-22 02:30:01 hpcnode82 mlptrain.log[171500] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:01 hpcnode82 mlptrain.log[171500] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:01 hpcnode82 mlptrain.log[171502] INFO Running MLP MD
2024-03-22 02:30:01 hpcnode82 mlptrain.log[171502] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:01 hpcnode82 mlptrain.log[171502] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:01 hpcnode82 mlptrain.log[171503] INFO Running MLP MD
2024-03-22 02:30:01 hpcnode82 mlptrain.log[171503] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:01 hpcnode82 mlptrain.log[171503] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:02 hpcnode82 mlptrain.log[171501] INFO Running MLP MD
2024-03-22 02:30:02 hpcnode82 mlptrain.log[171501] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:02 hpcnode82 mlptrain.log[171501] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:02 hpcnode82 mlptrain.log[171497] INFO Running MLP MD
2024-03-22 02:30:02 hpcnode82 mlptrain.log[171497] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:02 hpcnode82 mlptrain.log[171497] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:03 hpcnode82 mlptrain.log[171504] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 02:30:03 hpcnode82 mlptrain.log[171506] INFO Running MLP MD
2024-03-22 02:30:03 hpcnode82 mlptrain.log[171505] INFO Running MLP MD
2024-03-22 02:30:03 hpcnode82 mlptrain.log[171506] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:03 hpcnode82 mlptrain.log[171506] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:03 hpcnode82 mlptrain.log[171505] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:03 hpcnode82 mlptrain.log[171505] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:03 hpcnode82 mlptrain.log[171499] INFO Running MLP MD
2024-03-22 02:30:03 hpcnode82 mlptrain.log[171499] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:03 hpcnode82 mlptrain.log[171499] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:04 hpcnode82 mlptrain.log[171498] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 02:30:05 hpcnode82 mlptrain.log[171503] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 02:30:05 hpcnode82 mlptrain.log[171500] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 02:30:05 hpcnode82 mlptrain.log[171502] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 02:30:05 hpcnode82 mlptrain.log[171501] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 02:30:05 hpcnode82 mlptrain.log[171504] INFO Running MLP MD
2024-03-22 02:30:05 hpcnode82 mlptrain.log[171504] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:05 hpcnode82 mlptrain.log[171504] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:06 hpcnode82 mlptrain.log[171497] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 02:30:06 hpcnode82 mlptrain.log[171506] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 02:30:07 hpcnode82 mlptrain.log[171505] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 02:30:07 hpcnode82 mlptrain.log[171499] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 02:30:07 hpcnode82 mlptrain.log[171498] INFO Running MLP MD
2024-03-22 02:30:07 hpcnode82 mlptrain.log[171498] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:07 hpcnode82 mlptrain.log[171498] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:07 hpcnode82 mlptrain.log[171502] INFO Running MLP MD
2024-03-22 02:30:07 hpcnode82 mlptrain.log[171502] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:07 hpcnode82 mlptrain.log[171502] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:09 hpcnode82 mlptrain.log[171504] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 02:30:10 hpcnode82 mlptrain.log[171500] INFO Running MLP MD
2024-03-22 02:30:10 hpcnode82 mlptrain.log[171500] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:10 hpcnode82 mlptrain.log[171500] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:11 hpcnode82 mlptrain.log[171503] INFO Running MLP MD
2024-03-22 02:30:11 hpcnode82 mlptrain.log[171503] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:11 hpcnode82 mlptrain.log[171503] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:11 hpcnode82 mlptrain.log[171502] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 02:30:11 hpcnode82 mlptrain.log[171498] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 02:30:11 hpcnode82 mlptrain.log[171501] INFO Running MLP MD
2024-03-22 02:30:11 hpcnode82 mlptrain.log[171501] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:11 hpcnode82 mlptrain.log[171501] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:12 hpcnode82 mlptrain.log[171497] INFO Running MLP MD
2024-03-22 02:30:12 hpcnode82 mlptrain.log[171497] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:12 hpcnode82 mlptrain.log[171497] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:12 hpcnode82 mlptrain.log[171506] INFO Running MLP MD
2024-03-22 02:30:12 hpcnode82 mlptrain.log[171506] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:12 hpcnode82 mlptrain.log[171506] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:12 hpcnode82 mlptrain.log[171499] INFO Running MLP MD
2024-03-22 02:30:12 hpcnode82 mlptrain.log[171499] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:12 hpcnode82 mlptrain.log[171499] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:12 hpcnode82 mlptrain.log[171505] INFO Running MLP MD
2024-03-22 02:30:12 hpcnode82 mlptrain.log[171505] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:12 hpcnode82 mlptrain.log[171505] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:14 hpcnode82 mlptrain.log[171503] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 02:30:14 hpcnode82 mlptrain.log[171501] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 02:30:14 hpcnode82 mlptrain.log[171500] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 02:30:15 hpcnode82 mlptrain.log[171497] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 02:30:15 hpcnode82 mlptrain.log[171504] INFO Running MLP MD
2024-03-22 02:30:15 hpcnode82 mlptrain.log[171504] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:15 hpcnode82 mlptrain.log[171504] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:15 hpcnode82 mlptrain.log[171505] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 02:30:16 hpcnode82 mlptrain.log[171499] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 02:30:16 hpcnode82 mlptrain.log[171506] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 02:30:17 hpcnode82 mlptrain.log[171502] INFO Running MLP MD
2024-03-22 02:30:17 hpcnode82 mlptrain.log[171502] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:17 hpcnode82 mlptrain.log[171502] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:17 hpcnode82 mlptrain.log[171498] INFO Running MLP MD
2024-03-22 02:30:17 hpcnode82 mlptrain.log[171498] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:17 hpcnode82 mlptrain.log[171498] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:18 hpcnode82 mlptrain.log[171504] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 02:30:20 hpcnode82 mlptrain.log[171502] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 02:30:21 hpcnode82 mlptrain.log[171498] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 02:30:26 hpcnode82 mlptrain.log[171503] INFO Running MLP MD
2024-03-22 02:30:26 hpcnode82 mlptrain.log[171503] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:26 hpcnode82 mlptrain.log[171503] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:26 hpcnode82 mlptrain.log[171500] INFO Running MLP MD
2024-03-22 02:30:26 hpcnode82 mlptrain.log[171500] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:26 hpcnode82 mlptrain.log[171500] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:27 hpcnode82 mlptrain.log[171501] INFO Running MLP MD
2024-03-22 02:30:27 hpcnode82 mlptrain.log[171501] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:27 hpcnode82 mlptrain.log[171501] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:27 hpcnode82 mlptrain.log[171497] INFO Running MLP MD
2024-03-22 02:30:27 hpcnode82 mlptrain.log[171497] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:27 hpcnode82 mlptrain.log[171497] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:28 hpcnode82 mlptrain.log[171506] INFO Running MLP MD
2024-03-22 02:30:28 hpcnode82 mlptrain.log[171506] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:28 hpcnode82 mlptrain.log[171506] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:28 hpcnode82 mlptrain.log[171499] INFO Running MLP MD
2024-03-22 02:30:28 hpcnode82 mlptrain.log[171505] INFO Running MLP MD
2024-03-22 02:30:28 hpcnode82 mlptrain.log[171505] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:28 hpcnode82 mlptrain.log[171499] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:28 hpcnode82 mlptrain.log[171505] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:28 hpcnode82 mlptrain.log[171499] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:29 hpcnode82 mlptrain.log[171503] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 02:30:30 hpcnode82 mlptrain.log[171501] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 02:30:30 hpcnode82 mlptrain.log[171500] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 02:30:30 hpcnode82 mlptrain.log[171497] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 02:30:31 hpcnode82 mlptrain.log[171504] INFO Running MLP MD
2024-03-22 02:30:31 hpcnode82 mlptrain.log[171504] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:31 hpcnode82 mlptrain.log[171504] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:31 hpcnode82 mlptrain.log[171506] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 02:30:31 hpcnode82 mlptrain.log[171499] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 02:30:31 hpcnode82 mlptrain.log[171505] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 02:30:32 hpcnode82 mlptrain.log[171502] INFO Running MLP MD
2024-03-22 02:30:32 hpcnode82 mlptrain.log[171502] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:32 hpcnode82 mlptrain.log[171502] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:34 hpcnode82 mlptrain.log[171498] INFO Running MLP MD
2024-03-22 02:30:34 hpcnode82 mlptrain.log[171498] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:34 hpcnode82 mlptrain.log[171498] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:34 hpcnode82 mlptrain.log[171504] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 02:30:35 hpcnode82 mlptrain.log[171502] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 02:30:37 hpcnode82 mlptrain.log[171498] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 02:30:45 hpcnode82 mlptrain.log[171503] INFO Running MLP MD
2024-03-22 02:30:45 hpcnode82 mlptrain.log[171503] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:45 hpcnode82 mlptrain.log[171503] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:46 hpcnode82 mlptrain.log[171500] INFO Running MLP MD
2024-03-22 02:30:46 hpcnode82 mlptrain.log[171500] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:46 hpcnode82 mlptrain.log[171500] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:46 hpcnode82 mlptrain.log[171501] INFO Running MLP MD
2024-03-22 02:30:46 hpcnode82 mlptrain.log[171501] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:46 hpcnode82 mlptrain.log[171501] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:47 hpcnode82 mlptrain.log[171506] INFO Running MLP MD
2024-03-22 02:30:47 hpcnode82 mlptrain.log[171506] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:47 hpcnode82 mlptrain.log[171506] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:47 hpcnode82 mlptrain.log[171497] INFO Running MLP MD
2024-03-22 02:30:47 hpcnode82 mlptrain.log[171497] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:47 hpcnode82 mlptrain.log[171497] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:47 hpcnode82 mlptrain.log[171505] INFO Running MLP MD
2024-03-22 02:30:47 hpcnode82 mlptrain.log[171505] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:47 hpcnode82 mlptrain.log[171505] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:47 hpcnode82 mlptrain.log[171499] INFO Running MLP MD
2024-03-22 02:30:47 hpcnode82 mlptrain.log[171499] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:47 hpcnode82 mlptrain.log[171499] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:49 hpcnode82 mlptrain.log[171500] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 02:30:49 hpcnode82 mlptrain.log[171503] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 02:30:49 hpcnode82 mlptrain.log[171501] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 02:30:50 hpcnode82 mlptrain.log[171504] INFO Running MLP MD
2024-03-22 02:30:50 hpcnode82 mlptrain.log[171504] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:50 hpcnode82 mlptrain.log[171504] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:50 hpcnode82 mlptrain.log[171506] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 02:30:50 hpcnode82 mlptrain.log[171497] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 02:30:50 hpcnode82 mlptrain.log[171505] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 02:30:50 hpcnode82 mlptrain.log[171499] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 02:30:51 hpcnode82 mlptrain.log[171502] INFO Running MLP MD
2024-03-22 02:30:51 hpcnode82 mlptrain.log[171502] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:51 hpcnode82 mlptrain.log[171502] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:54 hpcnode82 mlptrain.log[171504] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 02:30:54 hpcnode82 mlptrain.log[171498] INFO Running MLP MD
2024-03-22 02:30:54 hpcnode82 mlptrain.log[171498] INFO Using 1 core(s) for MLP MD
2024-03-22 02:30:54 hpcnode82 mlptrain.log[171498] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:30:55 hpcnode82 mlptrain.log[171502] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 02:30:58 hpcnode82 mlptrain.log[171498] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 02:31:09 hpcnode82 mlptrain.log[171500] INFO Running MLP MD
2024-03-22 02:31:09 hpcnode82 mlptrain.log[171500] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:09 hpcnode82 mlptrain.log[171500] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:09 hpcnode82 mlptrain.log[171503] INFO Running MLP MD
2024-03-22 02:31:09 hpcnode82 mlptrain.log[171503] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:09 hpcnode82 mlptrain.log[171503] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:10 hpcnode82 mlptrain.log[171501] INFO Running MLP MD
2024-03-22 02:31:10 hpcnode82 mlptrain.log[171501] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:10 hpcnode82 mlptrain.log[171501] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:11 hpcnode82 mlptrain.log[171505] INFO Running MLP MD
2024-03-22 02:31:11 hpcnode82 mlptrain.log[171505] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:11 hpcnode82 mlptrain.log[171505] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:11 hpcnode82 mlptrain.log[171497] INFO Running MLP MD
2024-03-22 02:31:11 hpcnode82 mlptrain.log[171497] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:11 hpcnode82 mlptrain.log[171497] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:11 hpcnode82 mlptrain.log[171499] INFO Running MLP MD
2024-03-22 02:31:11 hpcnode82 mlptrain.log[171499] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:11 hpcnode82 mlptrain.log[171499] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:11 hpcnode82 mlptrain.log[171506] INFO Running MLP MD
2024-03-22 02:31:11 hpcnode82 mlptrain.log[171506] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:11 hpcnode82 mlptrain.log[171506] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:12 hpcnode82 mlptrain.log[171500] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 02:31:13 hpcnode82 mlptrain.log[171503] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 02:31:13 hpcnode82 mlptrain.log[171501] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 02:31:14 hpcnode82 mlptrain.log[171499] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 02:31:14 hpcnode82 mlptrain.log[171505] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 02:31:14 hpcnode82 mlptrain.log[171504] INFO Running MLP MD
2024-03-22 02:31:14 hpcnode82 mlptrain.log[171504] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:14 hpcnode82 mlptrain.log[171504] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:14 hpcnode82 mlptrain.log[171506] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 02:31:14 hpcnode82 mlptrain.log[171497] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 02:31:15 hpcnode82 mlptrain.log[171502] INFO Running MLP MD
2024-03-22 02:31:15 hpcnode82 mlptrain.log[171502] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:15 hpcnode82 mlptrain.log[171502] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:18 hpcnode82 mlptrain.log[171504] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 02:31:18 hpcnode82 mlptrain.log[171502] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 02:31:19 hpcnode82 mlptrain.log[171498] INFO Running MLP MD
2024-03-22 02:31:19 hpcnode82 mlptrain.log[171498] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:19 hpcnode82 mlptrain.log[171498] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:23 hpcnode82 mlptrain.log[171498] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 02:31:41 hpcnode82 mlptrain.log[171499] INFO Running MLP MD
2024-03-22 02:31:41 hpcnode82 mlptrain.log[171499] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:41 hpcnode82 mlptrain.log[171499] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:41 hpcnode82 mlptrain.log[171505] INFO Running MLP MD
2024-03-22 02:31:41 hpcnode82 mlptrain.log[171505] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:41 hpcnode82 mlptrain.log[171505] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:41 hpcnode82 mlptrain.log[171501] INFO Running MLP MD
2024-03-22 02:31:41 hpcnode82 mlptrain.log[171501] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:41 hpcnode82 mlptrain.log[171501] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:41 hpcnode82 mlptrain.log[171503] INFO Running MLP MD
2024-03-22 02:31:41 hpcnode82 mlptrain.log[171503] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:41 hpcnode82 mlptrain.log[171503] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:42 hpcnode82 mlptrain.log[171500] INFO Running MLP MD
2024-03-22 02:31:42 hpcnode82 mlptrain.log[171500] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:42 hpcnode82 mlptrain.log[171500] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:42 hpcnode82 mlptrain.log[171497] INFO Running MLP MD
2024-03-22 02:31:42 hpcnode82 mlptrain.log[171497] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:42 hpcnode82 mlptrain.log[171497] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:43 hpcnode82 mlptrain.log[171506] INFO Running MLP MD
2024-03-22 02:31:43 hpcnode82 mlptrain.log[171506] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:43 hpcnode82 mlptrain.log[171506] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:43 hpcnode82 mlptrain.log[171505] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 02:31:44 hpcnode82 mlptrain.log[171503] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 02:31:44 hpcnode82 mlptrain.log[171499] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 02:31:44 hpcnode82 mlptrain.log[171501] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 02:31:46 hpcnode82 mlptrain.log[171497] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 02:31:46 hpcnode82 mlptrain.log[171500] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 02:31:46 hpcnode82 mlptrain.log[171506] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 02:31:46 hpcnode82 mlptrain.log[171504] INFO Running MLP MD
2024-03-22 02:31:46 hpcnode82 mlptrain.log[171504] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:46 hpcnode82 mlptrain.log[171504] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:46 hpcnode82 mlptrain.log[171502] INFO Running MLP MD
2024-03-22 02:31:46 hpcnode82 mlptrain.log[171502] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:46 hpcnode82 mlptrain.log[171502] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:49 hpcnode82 mlptrain.log[171502] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 02:31:50 hpcnode82 mlptrain.log[171504] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 02:31:51 hpcnode82 mlptrain.log[171498] INFO Running MLP MD
2024-03-22 02:31:51 hpcnode82 mlptrain.log[171498] INFO Using 1 core(s) for MLP MD
2024-03-22 02:31:51 hpcnode82 mlptrain.log[171498] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:31:54 hpcnode82 mlptrain.log[171498] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 02:32:18 hpcnode82 mlptrain.log[171499] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 02:32:18 hpcnode82 autode.log.log[171499] INFO Calculation is in the gas phase
2024-03-22 02:32:18 hpcnode82 autode.log.log[171499] INFO Running calculation tmp_orca
2024-03-22 02:32:18 hpcnode82 autode.log.log[171499] INFO Generating input file(s) for tmp_orca
2024-03-22 02:32:18 hpcnode82 autode.log.log[171499] INFO No calculations have been performed here yet
2024-03-22 02:32:18 hpcnode82 autode.log.log[171499] INFO Running tmp_orca.inp using orca
2024-03-22 02:32:18 hpcnode82 autode.log.log[171499] INFO Setting the availability of ORCA
2024-03-22 02:32:18 hpcnode82 autode.log.log[171499] INFO ORCA is available
2024-03-22 02:32:18 hpcnode82 autode.log.log[171499] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpyhxg2t7j
2024-03-22 02:32:18 hpcnode82 autode.log.log[171499] INFO Copying ['tmp_orca.inp']
2024-03-22 02:32:18 hpcnode82 autode.log.log[171499] INFO Function   ...running
2024-03-22 02:32:19 hpcnode82 mlptrain.log[171505] INFO Running MLP MD
2024-03-22 02:32:19 hpcnode82 mlptrain.log[171505] INFO Using 1 core(s) for MLP MD
2024-03-22 02:32:19 hpcnode82 mlptrain.log[171505] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:32:20 hpcnode82 mlptrain.log[171501] INFO Running MLP MD
2024-03-22 02:32:20 hpcnode82 mlptrain.log[171501] INFO Using 1 core(s) for MLP MD
2024-03-22 02:32:20 hpcnode82 mlptrain.log[171501] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:32:21 hpcnode82 mlptrain.log[171503] INFO Running MLP MD
2024-03-22 02:32:21 hpcnode82 mlptrain.log[171503] INFO Using 1 core(s) for MLP MD
2024-03-22 02:32:21 hpcnode82 mlptrain.log[171503] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:32:21 hpcnode82 mlptrain.log[171506] INFO Running MLP MD
2024-03-22 02:32:21 hpcnode82 mlptrain.log[171506] INFO Using 1 core(s) for MLP MD
2024-03-22 02:32:21 hpcnode82 mlptrain.log[171506] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:32:22 hpcnode82 mlptrain.log[171505] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 02:32:22 hpcnode82 mlptrain.log[171501] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 02:32:23 hpcnode82 mlptrain.log[171497] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 02:32:23 hpcnode82 autode.log.log[171497] INFO Calculation is in the gas phase
2024-03-22 02:32:23 hpcnode82 autode.log.log[171497] INFO Running calculation tmp_orca
2024-03-22 02:32:23 hpcnode82 autode.log.log[171497] INFO Generating input file(s) for tmp_orca
2024-03-22 02:32:23 hpcnode82 autode.log.log[171497] INFO No calculations have been performed here yet
2024-03-22 02:32:23 hpcnode82 autode.log.log[171497] INFO Running tmp_orca.inp using orca
2024-03-22 02:32:23 hpcnode82 autode.log.log[171497] INFO Setting the availability of ORCA
2024-03-22 02:32:23 hpcnode82 autode.log.log[171497] INFO ORCA is available
2024-03-22 02:32:23 hpcnode82 autode.log.log[171497] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp8ifnsdpv
2024-03-22 02:32:23 hpcnode82 autode.log.log[171497] INFO Copying ['tmp_orca.inp']
2024-03-22 02:32:23 hpcnode82 autode.log.log[171497] INFO Function   ...running
2024-03-22 02:32:23 hpcnode82 mlptrain.log[171500] INFO Running MLP MD
2024-03-22 02:32:23 hpcnode82 mlptrain.log[171500] INFO Using 1 core(s) for MLP MD
2024-03-22 02:32:23 hpcnode82 mlptrain.log[171500] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:32:24 hpcnode82 mlptrain.log[171503] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 02:32:24 hpcnode82 mlptrain.log[171506] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 02:32:27 hpcnode82 mlptrain.log[171500] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 02:32:27 hpcnode82 mlptrain.log[171504] INFO Running MLP MD
2024-03-22 02:32:27 hpcnode82 mlptrain.log[171504] INFO Using 1 core(s) for MLP MD
2024-03-22 02:32:27 hpcnode82 mlptrain.log[171504] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:32:30 hpcnode82 mlptrain.log[171502] INFO Running MLP MD
2024-03-22 02:32:30 hpcnode82 mlptrain.log[171502] INFO Using 1 core(s) for MLP MD
2024-03-22 02:32:30 hpcnode82 mlptrain.log[171502] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:32:30 hpcnode82 mlptrain.log[171504] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 02:32:31 hpcnode82 mlptrain.log[171498] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 02:32:31 hpcnode82 autode.log.log[171498] INFO Calculation is in the gas phase
2024-03-22 02:32:31 hpcnode82 autode.log.log[171498] INFO Running calculation tmp_orca
2024-03-22 02:32:31 hpcnode82 autode.log.log[171498] INFO Generating input file(s) for tmp_orca
2024-03-22 02:32:31 hpcnode82 autode.log.log[171498] INFO No calculations have been performed here yet
2024-03-22 02:32:31 hpcnode82 autode.log.log[171498] INFO Running tmp_orca.inp using orca
2024-03-22 02:32:31 hpcnode82 autode.log.log[171498] INFO Setting the availability of ORCA
2024-03-22 02:32:31 hpcnode82 autode.log.log[171498] INFO ORCA is available
2024-03-22 02:32:31 hpcnode82 autode.log.log[171498] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpoij0xp9m
2024-03-22 02:32:31 hpcnode82 autode.log.log[171498] INFO Copying ['tmp_orca.inp']
2024-03-22 02:32:31 hpcnode82 autode.log.log[171498] INFO Function   ...running
2024-03-22 02:32:33 hpcnode82 mlptrain.log[171502] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 02:33:10 hpcnode82 mlptrain.log[171505] INFO Running MLP MD
2024-03-22 02:33:10 hpcnode82 mlptrain.log[171505] INFO Using 1 core(s) for MLP MD
2024-03-22 02:33:10 hpcnode82 mlptrain.log[171505] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:33:12 hpcnode82 mlptrain.log[171505] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 02:33:12 hpcnode82 mlptrain.log[171501] INFO Running MLP MD
2024-03-22 02:33:12 hpcnode82 mlptrain.log[171501] INFO Using 1 core(s) for MLP MD
2024-03-22 02:33:12 hpcnode82 mlptrain.log[171501] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:33:12 hpcnode82 mlptrain.log[171506] INFO Running MLP MD
2024-03-22 02:33:13 hpcnode82 mlptrain.log[171506] INFO Using 1 core(s) for MLP MD
2024-03-22 02:33:13 hpcnode82 mlptrain.log[171506] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:33:13 hpcnode82 mlptrain.log[171503] INFO Running MLP MD
2024-03-22 02:33:13 hpcnode82 mlptrain.log[171503] INFO Using 1 core(s) for MLP MD
2024-03-22 02:33:13 hpcnode82 mlptrain.log[171503] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:33:15 hpcnode82 mlptrain.log[171501] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 02:33:16 hpcnode82 mlptrain.log[171506] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 02:33:16 hpcnode82 mlptrain.log[171503] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 02:33:17 hpcnode82 mlptrain.log[171500] INFO Running MLP MD
2024-03-22 02:33:17 hpcnode82 mlptrain.log[171500] INFO Using 1 core(s) for MLP MD
2024-03-22 02:33:17 hpcnode82 mlptrain.log[171500] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:33:21 hpcnode82 mlptrain.log[171500] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 02:33:21 hpcnode82 mlptrain.log[171502] INFO Running MLP MD
2024-03-22 02:33:21 hpcnode82 mlptrain.log[171502] INFO Using 1 core(s) for MLP MD
2024-03-22 02:33:21 hpcnode82 mlptrain.log[171502] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:33:24 hpcnode82 mlptrain.log[171504] INFO Running MLP MD
2024-03-22 02:33:24 hpcnode82 mlptrain.log[171504] INFO Using 1 core(s) for MLP MD
2024-03-22 02:33:24 hpcnode82 mlptrain.log[171504] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:33:25 hpcnode82 mlptrain.log[171502] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 02:33:27 hpcnode82 mlptrain.log[171504] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 02:34:21 hpcnode82 mlptrain.log[171505] INFO Running MLP MD
2024-03-22 02:34:21 hpcnode82 mlptrain.log[171505] INFO Using 1 core(s) for MLP MD
2024-03-22 02:34:21 hpcnode82 mlptrain.log[171505] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:34:21 hpcnode82 mlptrain.log[171503] INFO Running MLP MD
2024-03-22 02:34:21 hpcnode82 mlptrain.log[171503] INFO Using 1 core(s) for MLP MD
2024-03-22 02:34:21 hpcnode82 mlptrain.log[171503] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:34:22 hpcnode82 mlptrain.log[171506] INFO Running MLP MD
2024-03-22 02:34:22 hpcnode82 mlptrain.log[171506] INFO Using 1 core(s) for MLP MD
2024-03-22 02:34:22 hpcnode82 mlptrain.log[171506] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:34:23 hpcnode82 mlptrain.log[171501] INFO Running MLP MD
2024-03-22 02:34:23 hpcnode82 mlptrain.log[171501] INFO Using 1 core(s) for MLP MD
2024-03-22 02:34:23 hpcnode82 mlptrain.log[171501] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:34:24 hpcnode82 mlptrain.log[171505] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 02:34:24 hpcnode82 mlptrain.log[171503] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 02:34:25 hpcnode82 mlptrain.log[171506] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 02:34:26 hpcnode82 mlptrain.log[171501] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 02:34:30 hpcnode82 mlptrain.log[171504] INFO Running MLP MD
2024-03-22 02:34:30 hpcnode82 mlptrain.log[171504] INFO Using 1 core(s) for MLP MD
2024-03-22 02:34:30 hpcnode82 mlptrain.log[171504] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:34:31 hpcnode82 mlptrain.log[171500] INFO Running MLP MD
2024-03-22 02:34:31 hpcnode82 mlptrain.log[171500] INFO Using 1 core(s) for MLP MD
2024-03-22 02:34:31 hpcnode82 mlptrain.log[171500] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:34:32 hpcnode82 mlptrain.log[171502] INFO Running MLP MD
2024-03-22 02:34:32 hpcnode82 mlptrain.log[171502] INFO Using 1 core(s) for MLP MD
2024-03-22 02:34:32 hpcnode82 mlptrain.log[171502] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:34:33 hpcnode82 mlptrain.log[171504] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 02:34:34 hpcnode82 mlptrain.log[171500] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 02:34:36 hpcnode82 mlptrain.log[171502] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 02:35:42 hpcnode82 mlptrain.log[171505] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 02:35:42 hpcnode82 autode.log.log[171505] INFO Calculation is in the gas phase
2024-03-22 02:35:42 hpcnode82 autode.log.log[171505] INFO Running calculation tmp_orca
2024-03-22 02:35:42 hpcnode82 autode.log.log[171505] INFO Generating input file(s) for tmp_orca
2024-03-22 02:35:42 hpcnode82 autode.log.log[171505] INFO No calculations have been performed here yet
2024-03-22 02:35:42 hpcnode82 autode.log.log[171505] INFO Running tmp_orca.inp using orca
2024-03-22 02:35:42 hpcnode82 autode.log.log[171505] INFO Setting the availability of ORCA
2024-03-22 02:35:42 hpcnode82 autode.log.log[171505] INFO ORCA is available
2024-03-22 02:35:42 hpcnode82 autode.log.log[171505] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpaurph4hk
2024-03-22 02:35:42 hpcnode82 autode.log.log[171505] INFO Copying ['tmp_orca.inp']
2024-03-22 02:35:42 hpcnode82 autode.log.log[171505] INFO Function   ...running
2024-03-22 02:35:43 hpcnode82 mlptrain.log[171506] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 02:35:43 hpcnode82 autode.log.log[171506] INFO Calculation is in the gas phase
2024-03-22 02:35:43 hpcnode82 autode.log.log[171506] INFO Running calculation tmp_orca
2024-03-22 02:35:43 hpcnode82 autode.log.log[171506] INFO Generating input file(s) for tmp_orca
2024-03-22 02:35:43 hpcnode82 autode.log.log[171506] INFO No calculations have been performed here yet
2024-03-22 02:35:43 hpcnode82 autode.log.log[171506] INFO Running tmp_orca.inp using orca
2024-03-22 02:35:43 hpcnode82 autode.log.log[171506] INFO Setting the availability of ORCA
2024-03-22 02:35:43 hpcnode82 autode.log.log[171506] INFO ORCA is available
2024-03-22 02:35:43 hpcnode82 autode.log.log[171506] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpauce7wvd
2024-03-22 02:35:43 hpcnode82 autode.log.log[171506] INFO Copying ['tmp_orca.inp']
2024-03-22 02:35:43 hpcnode82 autode.log.log[171506] INFO Function   ...running
2024-03-22 02:35:51 hpcnode82 mlptrain.log[171503] INFO Running MLP MD
2024-03-22 02:35:51 hpcnode82 mlptrain.log[171503] INFO Using 1 core(s) for MLP MD
2024-03-22 02:35:51 hpcnode82 mlptrain.log[171503] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:35:53 hpcnode82 mlptrain.log[171501] INFO Running MLP MD
2024-03-22 02:35:53 hpcnode82 mlptrain.log[171501] INFO Using 1 core(s) for MLP MD
2024-03-22 02:35:53 hpcnode82 mlptrain.log[171501] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:35:54 hpcnode82 mlptrain.log[171503] INFO Running 3460 steps with a timestep of 0.5 fs
2024-03-22 02:35:54 hpcnode82 mlptrain.log[171504] INFO Running MLP MD
2024-03-22 02:35:54 hpcnode82 mlptrain.log[171504] INFO Using 1 core(s) for MLP MD
2024-03-22 02:35:54 hpcnode82 mlptrain.log[171504] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:35:56 hpcnode82 mlptrain.log[171501] INFO Running 3460 steps with a timestep of 0.5 fs
2024-03-22 02:35:57 hpcnode82 mlptrain.log[171504] INFO Running 3460 steps with a timestep of 0.5 fs
2024-03-22 02:35:59 hpcnode82 mlptrain.log[171500] INFO Running MLP MD
2024-03-22 02:35:59 hpcnode82 mlptrain.log[171500] INFO Using 1 core(s) for MLP MD
2024-03-22 02:35:59 hpcnode82 mlptrain.log[171500] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:36:02 hpcnode82 mlptrain.log[171500] INFO Running 3460 steps with a timestep of 0.5 fs
2024-03-22 02:36:07 hpcnode82 mlptrain.log[171502] INFO Running MLP MD
2024-03-22 02:36:07 hpcnode82 mlptrain.log[171502] INFO Using 1 core(s) for MLP MD
2024-03-22 02:36:07 hpcnode82 mlptrain.log[171502] INFO Initialising initial velocities for 300.0 K
2024-03-22 02:36:10 hpcnode82 mlptrain.log[171502] INFO Running 3460 steps with a timestep of 0.5 fs
2024-03-22 02:37:47 hpcnode82 mlptrain.log[171503] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 02:37:52 hpcnode82 mlptrain.log[171500] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 02:37:52 hpcnode82 autode.log.log[171500] INFO Calculation is in the gas phase
2024-03-22 02:37:52 hpcnode82 autode.log.log[171500] INFO Running calculation tmp_orca
2024-03-22 02:37:52 hpcnode82 autode.log.log[171500] INFO Generating input file(s) for tmp_orca
2024-03-22 02:37:52 hpcnode82 autode.log.log[171500] INFO No calculations have been performed here yet
2024-03-22 02:37:52 hpcnode82 autode.log.log[171500] INFO Running tmp_orca.inp using orca
2024-03-22 02:37:52 hpcnode82 autode.log.log[171500] INFO Setting the availability of ORCA
2024-03-22 02:37:52 hpcnode82 autode.log.log[171500] INFO ORCA is available
2024-03-22 02:37:52 hpcnode82 autode.log.log[171500] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpyn591_v3
2024-03-22 02:37:52 hpcnode82 autode.log.log[171500] INFO Copying ['tmp_orca.inp']
2024-03-22 02:37:52 hpcnode82 autode.log.log[171500] INFO Function   ...running
2024-03-22 02:37:55 hpcnode82 mlptrain.log[171501] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 02:37:56 hpcnode82 mlptrain.log[171504] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 02:38:08 hpcnode82 mlptrain.log[171502] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 03:11:35 hpcnode82 autode.log.log[171499] INFO            ...done
2024-03-22 03:11:35 hpcnode82 autode.log.log[171499] INFO Copying back tmp_orca.inp
2024-03-22 03:11:35 hpcnode82 autode.log.log[171499] INFO Copying back tmp_orca.out
2024-03-22 03:11:35 hpcnode82 autode.log.log[171499] INFO Copying back tmp_orca.xyz
2024-03-22 03:11:35 hpcnode82 autode.log.log[171499] INFO Removing temporary directory
2024-03-22 03:11:35 hpcnode82 autode.log.log[171499] INFO Keeping input files
2024-03-22 03:11:35 hpcnode82 autode.log.log[171499] INFO Setting output file lines
2024-03-22 03:11:35 hpcnode82 autode.log.log[171499] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 03:11:35 hpcnode82 autode.log.log[171499] INFO Getting gradients from tmp_orca.out
2024-03-22 03:11:35 hpcnode82 autode.log.log[171499] INFO Getting energy from tmp_orca.out
2024-03-22 03:11:35 hpcnode82 autode.log.log[171499] INFO Checking for tmp_orca.out normal termination
2024-03-22 03:11:35 hpcnode82 autode.log.log[171499] INFO orca terminated normally
2024-03-22 03:11:35 hpcnode82 autode.log.log[171499] INFO Getting atomic charges from tmp_orca.out
2024-03-22 03:13:53 hpcnode82 autode.log.log[171497] INFO            ...done
2024-03-22 03:13:53 hpcnode82 autode.log.log[171497] INFO Copying back tmp_orca.inp
2024-03-22 03:13:53 hpcnode82 autode.log.log[171497] INFO Copying back tmp_orca.out
2024-03-22 03:13:53 hpcnode82 autode.log.log[171497] INFO Copying back tmp_orca.xyz
2024-03-22 03:13:53 hpcnode82 autode.log.log[171497] INFO Removing temporary directory
2024-03-22 03:13:53 hpcnode82 autode.log.log[171497] INFO Keeping input files
2024-03-22 03:13:53 hpcnode82 autode.log.log[171497] INFO Setting output file lines
2024-03-22 03:13:53 hpcnode82 autode.log.log[171497] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 03:13:53 hpcnode82 autode.log.log[171497] INFO Getting gradients from tmp_orca.out
2024-03-22 03:13:53 hpcnode82 autode.log.log[171497] INFO Getting energy from tmp_orca.out
2024-03-22 03:13:53 hpcnode82 autode.log.log[171497] INFO Checking for tmp_orca.out normal termination
2024-03-22 03:13:53 hpcnode82 autode.log.log[171497] INFO orca terminated normally
2024-03-22 03:13:53 hpcnode82 autode.log.log[171497] INFO Getting atomic charges from tmp_orca.out
2024-03-22 03:14:11 hpcnode82 autode.log.log[171498] INFO            ...done
2024-03-22 03:14:11 hpcnode82 autode.log.log[171498] INFO Copying back tmp_orca.inp
2024-03-22 03:14:11 hpcnode82 autode.log.log[171498] INFO Copying back tmp_orca.out
2024-03-22 03:14:11 hpcnode82 autode.log.log[171498] INFO Copying back tmp_orca.xyz
2024-03-22 03:14:11 hpcnode82 autode.log.log[171498] INFO Removing temporary directory
2024-03-22 03:14:11 hpcnode82 autode.log.log[171498] INFO Keeping input files
2024-03-22 03:14:11 hpcnode82 autode.log.log[171498] INFO Setting output file lines
2024-03-22 03:14:11 hpcnode82 autode.log.log[171498] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 03:14:11 hpcnode82 autode.log.log[171498] INFO Getting gradients from tmp_orca.out
2024-03-22 03:14:11 hpcnode82 autode.log.log[171498] INFO Getting energy from tmp_orca.out
2024-03-22 03:14:11 hpcnode82 autode.log.log[171498] INFO Checking for tmp_orca.out normal termination
2024-03-22 03:14:11 hpcnode82 autode.log.log[171498] INFO orca terminated normally
2024-03-22 03:14:11 hpcnode82 autode.log.log[171498] INFO Getting atomic charges from tmp_orca.out
2024-03-22 03:14:59 hpcnode82 autode.log.log[171506] INFO            ...done
2024-03-22 03:14:59 hpcnode82 autode.log.log[171506] INFO Copying back tmp_orca.inp
2024-03-22 03:14:59 hpcnode82 autode.log.log[171506] INFO Copying back tmp_orca.out
2024-03-22 03:14:59 hpcnode82 autode.log.log[171506] INFO Copying back tmp_orca.xyz
2024-03-22 03:14:59 hpcnode82 autode.log.log[171506] INFO Removing temporary directory
2024-03-22 03:14:59 hpcnode82 autode.log.log[171506] INFO Keeping input files
2024-03-22 03:14:59 hpcnode82 autode.log.log[171506] INFO Setting output file lines
2024-03-22 03:14:59 hpcnode82 autode.log.log[171506] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 03:14:59 hpcnode82 autode.log.log[171506] INFO Getting gradients from tmp_orca.out
2024-03-22 03:14:59 hpcnode82 autode.log.log[171506] INFO Getting energy from tmp_orca.out
2024-03-22 03:14:59 hpcnode82 autode.log.log[171506] INFO Checking for tmp_orca.out normal termination
2024-03-22 03:14:59 hpcnode82 autode.log.log[171506] INFO orca terminated normally
2024-03-22 03:14:59 hpcnode82 autode.log.log[171506] INFO Getting atomic charges from tmp_orca.out
2024-03-22 03:16:58 hpcnode82 autode.log.log[171505] INFO            ...done
2024-03-22 03:16:58 hpcnode82 autode.log.log[171505] INFO Copying back tmp_orca.inp
2024-03-22 03:16:58 hpcnode82 autode.log.log[171505] INFO Copying back tmp_orca.out
2024-03-22 03:16:58 hpcnode82 autode.log.log[171505] INFO Copying back tmp_orca.xyz
2024-03-22 03:16:58 hpcnode82 autode.log.log[171505] INFO Removing temporary directory
2024-03-22 03:16:58 hpcnode82 autode.log.log[171505] INFO Keeping input files
2024-03-22 03:16:58 hpcnode82 autode.log.log[171505] INFO Setting output file lines
2024-03-22 03:16:58 hpcnode82 autode.log.log[171505] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 03:16:58 hpcnode82 autode.log.log[171505] INFO Getting gradients from tmp_orca.out
2024-03-22 03:16:58 hpcnode82 autode.log.log[171505] INFO Getting energy from tmp_orca.out
2024-03-22 03:16:58 hpcnode82 autode.log.log[171505] INFO Checking for tmp_orca.out normal termination
2024-03-22 03:16:58 hpcnode82 autode.log.log[171505] INFO orca terminated normally
2024-03-22 03:16:58 hpcnode82 autode.log.log[171505] INFO Getting atomic charges from tmp_orca.out
2024-03-22 03:25:51 hpcnode82 autode.log.log[171500] INFO            ...done
2024-03-22 03:25:51 hpcnode82 autode.log.log[171500] INFO Copying back tmp_orca.inp
2024-03-22 03:25:51 hpcnode82 autode.log.log[171500] INFO Copying back tmp_orca.out
2024-03-22 03:25:51 hpcnode82 autode.log.log[171500] INFO Copying back tmp_orca.xyz
2024-03-22 03:25:51 hpcnode82 autode.log.log[171500] INFO Removing temporary directory
2024-03-22 03:25:51 hpcnode82 autode.log.log[171500] INFO Keeping input files
2024-03-22 03:25:51 hpcnode82 autode.log.log[171500] INFO Setting output file lines
2024-03-22 03:25:51 hpcnode82 autode.log.log[171500] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 03:25:51 hpcnode82 autode.log.log[171500] INFO Getting gradients from tmp_orca.out
2024-03-22 03:25:51 hpcnode82 autode.log.log[171500] INFO Getting energy from tmp_orca.out
2024-03-22 03:25:51 hpcnode82 autode.log.log[171500] INFO Checking for tmp_orca.out normal termination
2024-03-22 03:25:51 hpcnode82 autode.log.log[171500] INFO orca terminated normally
2024-03-22 03:25:51 hpcnode82 autode.log.log[171500] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-22 03:25:52 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-22 03:25:52 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-22 03:25:52 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-22 03:25:52 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-22 03:25:53 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *114* training data
2024-03-22 03:29:44 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 3.9 m
2024-03-22 03:29:44 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176923] INFO Running an extra 318.0 fs of MD
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176923] INFO Running MLP MD
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176923] INFO Using 1 core(s) for MLP MD
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176923] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176929] INFO Running an extra 318.0 fs of MD
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176929] INFO Running MLP MD
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176929] INFO Using 1 core(s) for MLP MD
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176929] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176928] INFO Running an extra 318.0 fs of MD
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176928] INFO Running MLP MD
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176928] INFO Using 1 core(s) for MLP MD
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176928] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176921] INFO Running an extra 318.0 fs of MD
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176921] INFO Running MLP MD
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176921] INFO Using 1 core(s) for MLP MD
2024-03-22 03:29:47 hpcnode82 mlptrain.log[176921] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:29:48 hpcnode82 mlptrain.log[176920] INFO Running an extra 318.0 fs of MD
2024-03-22 03:29:48 hpcnode82 mlptrain.log[176920] INFO Running MLP MD
2024-03-22 03:29:48 hpcnode82 mlptrain.log[176920] INFO Using 1 core(s) for MLP MD
2024-03-22 03:29:48 hpcnode82 mlptrain.log[176920] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:29:48 hpcnode82 mlptrain.log[176927] INFO Running an extra 318.0 fs of MD
2024-03-22 03:29:48 hpcnode82 mlptrain.log[176927] INFO Running MLP MD
2024-03-22 03:29:48 hpcnode82 mlptrain.log[176927] INFO Using 1 core(s) for MLP MD
2024-03-22 03:29:48 hpcnode82 mlptrain.log[176927] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:29:49 hpcnode82 mlptrain.log[176922] INFO Running an extra 318.0 fs of MD
2024-03-22 03:29:49 hpcnode82 mlptrain.log[176922] INFO Running MLP MD
2024-03-22 03:29:49 hpcnode82 mlptrain.log[176922] INFO Using 1 core(s) for MLP MD
2024-03-22 03:29:49 hpcnode82 mlptrain.log[176922] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:29:50 hpcnode82 mlptrain.log[176924] INFO Running an extra 318.0 fs of MD
2024-03-22 03:29:50 hpcnode82 mlptrain.log[176924] INFO Running MLP MD
2024-03-22 03:29:50 hpcnode82 mlptrain.log[176924] INFO Using 1 core(s) for MLP MD
2024-03-22 03:29:50 hpcnode82 mlptrain.log[176924] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:29:51 hpcnode82 mlptrain.log[176926] INFO Running an extra 318.0 fs of MD
2024-03-22 03:29:51 hpcnode82 mlptrain.log[176926] INFO Running MLP MD
2024-03-22 03:29:51 hpcnode82 mlptrain.log[176926] INFO Using 1 core(s) for MLP MD
2024-03-22 03:29:51 hpcnode82 mlptrain.log[176926] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:29:52 hpcnode82 mlptrain.log[176925] INFO Running an extra 318.0 fs of MD
2024-03-22 03:29:52 hpcnode82 mlptrain.log[176925] INFO Running MLP MD
2024-03-22 03:29:52 hpcnode82 mlptrain.log[176925] INFO Using 1 core(s) for MLP MD
2024-03-22 03:29:52 hpcnode82 mlptrain.log[176925] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-22 03:33:22 hpcnode82 mlptrain.log[176929] INFO Running 640 steps with a timestep of 0.5 fs
2024-03-22 03:33:22 hpcnode82 mlptrain.log[176921] INFO Running 640 steps with a timestep of 0.5 fs
2024-03-22 03:33:23 hpcnode82 mlptrain.log[176920] INFO Running 640 steps with a timestep of 0.5 fs
2024-03-22 03:33:23 hpcnode82 mlptrain.log[176922] INFO Running 640 steps with a timestep of 0.5 fs
2024-03-22 03:33:24 hpcnode82 mlptrain.log[176927] INFO Running 640 steps with a timestep of 0.5 fs
2024-03-22 03:33:25 hpcnode82 mlptrain.log[176926] INFO Running 640 steps with a timestep of 0.5 fs
2024-03-22 03:33:26 hpcnode82 mlptrain.log[176925] INFO Running 640 steps with a timestep of 0.5 fs
2024-03-22 03:33:28 hpcnode82 mlptrain.log[176923] INFO Running 640 steps with a timestep of 0.5 fs
2024-03-22 03:33:29 hpcnode82 mlptrain.log[176928] INFO Running 640 steps with a timestep of 0.5 fs
2024-03-22 03:33:34 hpcnode82 mlptrain.log[176924] INFO Running 640 steps with a timestep of 0.5 fs
2024-03-22 03:33:56 hpcnode82 mlptrain.log[176921] INFO Running MLP MD
2024-03-22 03:33:56 hpcnode82 mlptrain.log[176929] INFO Running MLP MD
2024-03-22 03:33:56 hpcnode82 mlptrain.log[176921] INFO Using 1 core(s) for MLP MD
2024-03-22 03:33:56 hpcnode82 mlptrain.log[176921] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:33:56 hpcnode82 mlptrain.log[176929] INFO Using 1 core(s) for MLP MD
2024-03-22 03:33:56 hpcnode82 mlptrain.log[176929] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:33:56 hpcnode82 mlptrain.log[176920] INFO Running MLP MD
2024-03-22 03:33:56 hpcnode82 mlptrain.log[176920] INFO Using 1 core(s) for MLP MD
2024-03-22 03:33:56 hpcnode82 mlptrain.log[176920] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:33:57 hpcnode82 mlptrain.log[176922] INFO Running MLP MD
2024-03-22 03:33:57 hpcnode82 mlptrain.log[176922] INFO Using 1 core(s) for MLP MD
2024-03-22 03:33:57 hpcnode82 mlptrain.log[176922] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:33:58 hpcnode82 mlptrain.log[176927] INFO Running MLP MD
2024-03-22 03:33:58 hpcnode82 mlptrain.log[176927] INFO Using 1 core(s) for MLP MD
2024-03-22 03:33:58 hpcnode82 mlptrain.log[176927] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:33:59 hpcnode82 mlptrain.log[176929] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 03:33:59 hpcnode82 mlptrain.log[176921] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 03:33:59 hpcnode82 mlptrain.log[176925] INFO Running MLP MD
2024-03-22 03:33:59 hpcnode82 mlptrain.log[176925] INFO Using 1 core(s) for MLP MD
2024-03-22 03:33:59 hpcnode82 mlptrain.log[176925] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:00 hpcnode82 mlptrain.log[176920] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 03:34:00 hpcnode82 mlptrain.log[176926] INFO Running MLP MD
2024-03-22 03:34:00 hpcnode82 mlptrain.log[176929] INFO Running MLP MD
2024-03-22 03:34:00 hpcnode82 mlptrain.log[176926] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:00 hpcnode82 mlptrain.log[176926] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:00 hpcnode82 mlptrain.log[176929] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:00 hpcnode82 mlptrain.log[176929] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:00 hpcnode82 mlptrain.log[176921] INFO Running MLP MD
2024-03-22 03:34:00 hpcnode82 mlptrain.log[176921] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:00 hpcnode82 mlptrain.log[176921] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:01 hpcnode82 mlptrain.log[176922] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 03:34:01 hpcnode82 mlptrain.log[176920] INFO Running MLP MD
2024-03-22 03:34:01 hpcnode82 mlptrain.log[176920] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:01 hpcnode82 mlptrain.log[176920] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:01 hpcnode82 mlptrain.log[176927] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 03:34:02 hpcnode82 mlptrain.log[176922] INFO Running MLP MD
2024-03-22 03:34:02 hpcnode82 mlptrain.log[176922] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:02 hpcnode82 mlptrain.log[176922] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:02 hpcnode82 mlptrain.log[176927] INFO Running MLP MD
2024-03-22 03:34:02 hpcnode82 mlptrain.log[176927] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:02 hpcnode82 mlptrain.log[176927] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:03 hpcnode82 mlptrain.log[176925] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 03:34:03 hpcnode82 mlptrain.log[176929] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 03:34:03 hpcnode82 mlptrain.log[176921] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 03:34:03 hpcnode82 mlptrain.log[176926] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 03:34:03 hpcnode82 mlptrain.log[176920] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 03:34:04 hpcnode82 mlptrain.log[176925] INFO Running MLP MD
2024-03-22 03:34:04 hpcnode82 mlptrain.log[176925] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:04 hpcnode82 mlptrain.log[176925] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:04 hpcnode82 mlptrain.log[176923] INFO Running MLP MD
2024-03-22 03:34:04 hpcnode82 mlptrain.log[176923] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:04 hpcnode82 mlptrain.log[176923] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:04 hpcnode82 mlptrain.log[176922] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 03:34:05 hpcnode82 mlptrain.log[176926] INFO Running MLP MD
2024-03-22 03:34:05 hpcnode82 mlptrain.log[176926] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:05 hpcnode82 mlptrain.log[176926] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:05 hpcnode82 mlptrain.log[176927] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 03:34:05 hpcnode82 mlptrain.log[176929] INFO Running MLP MD
2024-03-22 03:34:05 hpcnode82 mlptrain.log[176929] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:05 hpcnode82 mlptrain.log[176929] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:06 hpcnode82 mlptrain.log[176921] INFO Running MLP MD
2024-03-22 03:34:06 hpcnode82 mlptrain.log[176921] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:06 hpcnode82 mlptrain.log[176921] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:06 hpcnode82 mlptrain.log[176928] INFO Running MLP MD
2024-03-22 03:34:06 hpcnode82 mlptrain.log[176928] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:06 hpcnode82 mlptrain.log[176928] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:06 hpcnode82 mlptrain.log[176920] INFO Running MLP MD
2024-03-22 03:34:06 hpcnode82 mlptrain.log[176920] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:06 hpcnode82 mlptrain.log[176920] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:07 hpcnode82 mlptrain.log[176925] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 03:34:07 hpcnode82 mlptrain.log[176922] INFO Running MLP MD
2024-03-22 03:34:07 hpcnode82 mlptrain.log[176922] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:07 hpcnode82 mlptrain.log[176922] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:07 hpcnode82 mlptrain.log[176923] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 03:34:07 hpcnode82 mlptrain.log[176927] INFO Running MLP MD
2024-03-22 03:34:07 hpcnode82 mlptrain.log[176927] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:07 hpcnode82 mlptrain.log[176927] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:08 hpcnode82 mlptrain.log[176926] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 03:34:08 hpcnode82 mlptrain.log[176924] INFO Running MLP MD
2024-03-22 03:34:08 hpcnode82 mlptrain.log[176924] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:08 hpcnode82 mlptrain.log[176924] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:09 hpcnode82 mlptrain.log[176929] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 03:34:09 hpcnode82 mlptrain.log[176923] INFO Running MLP MD
2024-03-22 03:34:09 hpcnode82 mlptrain.log[176923] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:09 hpcnode82 mlptrain.log[176923] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:09 hpcnode82 mlptrain.log[176928] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 03:34:09 hpcnode82 mlptrain.log[176925] INFO Running MLP MD
2024-03-22 03:34:09 hpcnode82 mlptrain.log[176925] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:09 hpcnode82 mlptrain.log[176925] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:10 hpcnode82 mlptrain.log[176921] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 03:34:10 hpcnode82 mlptrain.log[176920] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 03:34:10 hpcnode82 mlptrain.log[176926] INFO Running MLP MD
2024-03-22 03:34:10 hpcnode82 mlptrain.log[176926] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:10 hpcnode82 mlptrain.log[176926] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:10 hpcnode82 mlptrain.log[176928] INFO Running MLP MD
2024-03-22 03:34:10 hpcnode82 mlptrain.log[176928] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:10 hpcnode82 mlptrain.log[176928] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:11 hpcnode82 mlptrain.log[176922] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 03:34:11 hpcnode82 mlptrain.log[176927] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 03:34:11 hpcnode82 mlptrain.log[176924] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 03:34:11 hpcnode82 mlptrain.log[176923] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 03:34:12 hpcnode82 mlptrain.log[176924] INFO Running MLP MD
2024-03-22 03:34:12 hpcnode82 mlptrain.log[176924] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:12 hpcnode82 mlptrain.log[176924] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:13 hpcnode82 mlptrain.log[176925] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 03:34:13 hpcnode82 mlptrain.log[176928] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 03:34:14 hpcnode82 mlptrain.log[176926] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 03:34:14 hpcnode82 mlptrain.log[176923] INFO Running MLP MD
2024-03-22 03:34:14 hpcnode82 mlptrain.log[176923] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:14 hpcnode82 mlptrain.log[176923] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:15 hpcnode82 mlptrain.log[176929] INFO Running MLP MD
2024-03-22 03:34:15 hpcnode82 mlptrain.log[176929] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:15 hpcnode82 mlptrain.log[176929] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:15 hpcnode82 mlptrain.log[176924] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 03:34:15 hpcnode82 mlptrain.log[176921] INFO Running MLP MD
2024-03-22 03:34:15 hpcnode82 mlptrain.log[176921] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:15 hpcnode82 mlptrain.log[176921] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:15 hpcnode82 mlptrain.log[176920] INFO Running MLP MD
2024-03-22 03:34:15 hpcnode82 mlptrain.log[176920] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:15 hpcnode82 mlptrain.log[176920] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:16 hpcnode82 mlptrain.log[176928] INFO Running MLP MD
2024-03-22 03:34:16 hpcnode82 mlptrain.log[176928] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:16 hpcnode82 mlptrain.log[176928] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:17 hpcnode82 mlptrain.log[176922] INFO Running MLP MD
2024-03-22 03:34:17 hpcnode82 mlptrain.log[176922] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:17 hpcnode82 mlptrain.log[176922] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:17 hpcnode82 mlptrain.log[176927] INFO Running MLP MD
2024-03-22 03:34:17 hpcnode82 mlptrain.log[176927] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:17 hpcnode82 mlptrain.log[176927] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:17 hpcnode82 mlptrain.log[176923] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 03:34:18 hpcnode82 mlptrain.log[176924] INFO Running MLP MD
2024-03-22 03:34:18 hpcnode82 mlptrain.log[176924] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:18 hpcnode82 mlptrain.log[176924] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:18 hpcnode82 mlptrain.log[176929] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 03:34:18 hpcnode82 mlptrain.log[176920] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 03:34:18 hpcnode82 mlptrain.log[176921] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 03:34:18 hpcnode82 mlptrain.log[176925] INFO Running MLP MD
2024-03-22 03:34:19 hpcnode82 mlptrain.log[176925] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:19 hpcnode82 mlptrain.log[176925] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:20 hpcnode82 mlptrain.log[176926] INFO Running MLP MD
2024-03-22 03:34:20 hpcnode82 mlptrain.log[176926] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:20 hpcnode82 mlptrain.log[176926] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:20 hpcnode82 mlptrain.log[176922] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 03:34:20 hpcnode82 mlptrain.log[176928] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 03:34:20 hpcnode82 mlptrain.log[176927] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 03:34:21 hpcnode82 mlptrain.log[176924] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 03:34:21 hpcnode82 mlptrain.log[176925] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 03:34:23 hpcnode82 mlptrain.log[176926] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 03:34:24 hpcnode82 mlptrain.log[176923] INFO Running MLP MD
2024-03-22 03:34:24 hpcnode82 mlptrain.log[176923] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:24 hpcnode82 mlptrain.log[176923] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:26 hpcnode82 mlptrain.log[176928] INFO Running MLP MD
2024-03-22 03:34:26 hpcnode82 mlptrain.log[176928] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:26 hpcnode82 mlptrain.log[176928] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:27 hpcnode82 mlptrain.log[176924] INFO Running MLP MD
2024-03-22 03:34:27 hpcnode82 mlptrain.log[176924] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:27 hpcnode82 mlptrain.log[176924] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:27 hpcnode82 mlptrain.log[176923] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 03:34:29 hpcnode82 mlptrain.log[176928] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 03:34:30 hpcnode82 mlptrain.log[176929] INFO Running MLP MD
2024-03-22 03:34:30 hpcnode82 mlptrain.log[176929] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:30 hpcnode82 mlptrain.log[176929] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:30 hpcnode82 mlptrain.log[176924] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 03:34:31 hpcnode82 mlptrain.log[176920] INFO Running MLP MD
2024-03-22 03:34:31 hpcnode82 mlptrain.log[176920] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:31 hpcnode82 mlptrain.log[176920] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:31 hpcnode82 mlptrain.log[176921] INFO Running MLP MD
2024-03-22 03:34:31 hpcnode82 mlptrain.log[176921] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:31 hpcnode82 mlptrain.log[176921] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:32 hpcnode82 mlptrain.log[176927] INFO Running MLP MD
2024-03-22 03:34:32 hpcnode82 mlptrain.log[176927] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:32 hpcnode82 mlptrain.log[176927] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:32 hpcnode82 mlptrain.log[176922] INFO Running MLP MD
2024-03-22 03:34:32 hpcnode82 mlptrain.log[176922] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:32 hpcnode82 mlptrain.log[176922] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:33 hpcnode82 mlptrain.log[176929] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 03:34:34 hpcnode82 mlptrain.log[176921] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 03:34:34 hpcnode82 mlptrain.log[176920] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 03:34:34 hpcnode82 mlptrain.log[176925] INFO Running MLP MD
2024-03-22 03:34:34 hpcnode82 mlptrain.log[176925] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:34 hpcnode82 mlptrain.log[176925] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:35 hpcnode82 mlptrain.log[176926] INFO Running MLP MD
2024-03-22 03:34:35 hpcnode82 mlptrain.log[176926] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:35 hpcnode82 mlptrain.log[176926] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:35 hpcnode82 mlptrain.log[176927] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 03:34:36 hpcnode82 mlptrain.log[176922] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 03:34:37 hpcnode82 mlptrain.log[176925] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 03:34:38 hpcnode82 mlptrain.log[176926] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 03:34:39 hpcnode82 mlptrain.log[176923] INFO Running MLP MD
2024-03-22 03:34:39 hpcnode82 mlptrain.log[176923] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:39 hpcnode82 mlptrain.log[176923] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:42 hpcnode82 mlptrain.log[176928] INFO Running MLP MD
2024-03-22 03:34:42 hpcnode82 mlptrain.log[176928] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:42 hpcnode82 mlptrain.log[176928] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:42 hpcnode82 mlptrain.log[176924] INFO Running MLP MD
2024-03-22 03:34:42 hpcnode82 mlptrain.log[176924] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:42 hpcnode82 mlptrain.log[176924] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:43 hpcnode82 mlptrain.log[176923] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 03:34:45 hpcnode82 mlptrain.log[176928] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 03:34:46 hpcnode82 mlptrain.log[176924] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 03:34:49 hpcnode82 mlptrain.log[176929] INFO Running MLP MD
2024-03-22 03:34:49 hpcnode82 mlptrain.log[176929] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:49 hpcnode82 mlptrain.log[176929] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:50 hpcnode82 mlptrain.log[176920] INFO Running MLP MD
2024-03-22 03:34:50 hpcnode82 mlptrain.log[176920] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:50 hpcnode82 mlptrain.log[176920] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:50 hpcnode82 mlptrain.log[176921] INFO Running MLP MD
2024-03-22 03:34:50 hpcnode82 mlptrain.log[176921] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:50 hpcnode82 mlptrain.log[176921] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:51 hpcnode82 mlptrain.log[176927] INFO Running MLP MD
2024-03-22 03:34:51 hpcnode82 mlptrain.log[176927] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:51 hpcnode82 mlptrain.log[176927] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:51 hpcnode82 mlptrain.log[176922] INFO Running MLP MD
2024-03-22 03:34:51 hpcnode82 mlptrain.log[176922] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:51 hpcnode82 mlptrain.log[176922] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:52 hpcnode82 mlptrain.log[176929] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 03:34:52 hpcnode82 mlptrain.log[176920] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 03:34:53 hpcnode82 mlptrain.log[176925] INFO Running MLP MD
2024-03-22 03:34:53 hpcnode82 mlptrain.log[176925] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:53 hpcnode82 mlptrain.log[176925] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:53 hpcnode82 mlptrain.log[176927] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 03:34:54 hpcnode82 mlptrain.log[176921] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 03:34:55 hpcnode82 mlptrain.log[176922] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 03:34:55 hpcnode82 mlptrain.log[176926] INFO Running MLP MD
2024-03-22 03:34:55 hpcnode82 mlptrain.log[176926] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:55 hpcnode82 mlptrain.log[176926] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:34:56 hpcnode82 mlptrain.log[176925] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 03:34:58 hpcnode82 mlptrain.log[176926] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 03:34:59 hpcnode82 mlptrain.log[176923] INFO Running MLP MD
2024-03-22 03:34:59 hpcnode82 mlptrain.log[176923] INFO Using 1 core(s) for MLP MD
2024-03-22 03:34:59 hpcnode82 mlptrain.log[176923] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:02 hpcnode82 mlptrain.log[176924] INFO Running MLP MD
2024-03-22 03:35:02 hpcnode82 mlptrain.log[176924] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:02 hpcnode82 mlptrain.log[176924] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:02 hpcnode82 mlptrain.log[176928] INFO Running MLP MD
2024-03-22 03:35:02 hpcnode82 mlptrain.log[176928] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:02 hpcnode82 mlptrain.log[176928] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:02 hpcnode82 mlptrain.log[176923] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 03:35:05 hpcnode82 mlptrain.log[176924] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 03:35:05 hpcnode82 mlptrain.log[176928] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 03:35:13 hpcnode82 mlptrain.log[176929] INFO Running MLP MD
2024-03-22 03:35:13 hpcnode82 mlptrain.log[176929] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:13 hpcnode82 mlptrain.log[176929] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:13 hpcnode82 mlptrain.log[176920] INFO Running MLP MD
2024-03-22 03:35:13 hpcnode82 mlptrain.log[176920] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:13 hpcnode82 mlptrain.log[176920] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:14 hpcnode82 mlptrain.log[176927] INFO Running MLP MD
2024-03-22 03:35:14 hpcnode82 mlptrain.log[176927] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:14 hpcnode82 mlptrain.log[176927] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:14 hpcnode82 mlptrain.log[176921] INFO Running MLP MD
2024-03-22 03:35:14 hpcnode82 mlptrain.log[176921] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:14 hpcnode82 mlptrain.log[176921] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:15 hpcnode82 mlptrain.log[176922] INFO Running MLP MD
2024-03-22 03:35:15 hpcnode82 mlptrain.log[176922] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:15 hpcnode82 mlptrain.log[176922] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:16 hpcnode82 mlptrain.log[176929] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 03:35:17 hpcnode82 mlptrain.log[176920] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 03:35:17 hpcnode82 mlptrain.log[176927] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 03:35:17 hpcnode82 mlptrain.log[176925] INFO Running MLP MD
2024-03-22 03:35:17 hpcnode82 mlptrain.log[176925] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:17 hpcnode82 mlptrain.log[176925] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:18 hpcnode82 mlptrain.log[176921] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 03:35:18 hpcnode82 mlptrain.log[176922] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 03:35:20 hpcnode82 mlptrain.log[176926] INFO Running MLP MD
2024-03-22 03:35:20 hpcnode82 mlptrain.log[176926] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:20 hpcnode82 mlptrain.log[176926] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:20 hpcnode82 mlptrain.log[176925] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 03:35:23 hpcnode82 mlptrain.log[176923] INFO Running MLP MD
2024-03-22 03:35:23 hpcnode82 mlptrain.log[176923] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:23 hpcnode82 mlptrain.log[176923] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:23 hpcnode82 mlptrain.log[176926] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 03:35:26 hpcnode82 mlptrain.log[176924] INFO Running MLP MD
2024-03-22 03:35:26 hpcnode82 mlptrain.log[176924] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:26 hpcnode82 mlptrain.log[176924] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:26 hpcnode82 mlptrain.log[176923] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 03:35:27 hpcnode82 mlptrain.log[176928] INFO Running MLP MD
2024-03-22 03:35:27 hpcnode82 mlptrain.log[176928] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:27 hpcnode82 mlptrain.log[176928] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:29 hpcnode82 mlptrain.log[176924] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 03:35:30 hpcnode82 mlptrain.log[176928] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 03:35:43 hpcnode82 mlptrain.log[176929] INFO Running MLP MD
2024-03-22 03:35:43 hpcnode82 mlptrain.log[176929] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:43 hpcnode82 mlptrain.log[176929] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:45 hpcnode82 mlptrain.log[176921] INFO Running MLP MD
2024-03-22 03:35:45 hpcnode82 mlptrain.log[176921] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:45 hpcnode82 mlptrain.log[176921] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:45 hpcnode82 mlptrain.log[176927] INFO Running MLP MD
2024-03-22 03:35:45 hpcnode82 mlptrain.log[176927] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:45 hpcnode82 mlptrain.log[176927] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:45 hpcnode82 mlptrain.log[176920] INFO Running MLP MD
2024-03-22 03:35:45 hpcnode82 mlptrain.log[176920] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:45 hpcnode82 mlptrain.log[176920] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:46 hpcnode82 mlptrain.log[176929] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 03:35:46 hpcnode82 mlptrain.log[176922] INFO Running MLP MD
2024-03-22 03:35:46 hpcnode82 mlptrain.log[176922] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:46 hpcnode82 mlptrain.log[176922] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:48 hpcnode82 mlptrain.log[176921] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 03:35:48 hpcnode82 mlptrain.log[176927] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 03:35:49 hpcnode82 mlptrain.log[176925] INFO Running MLP MD
2024-03-22 03:35:49 hpcnode82 mlptrain.log[176925] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:49 hpcnode82 mlptrain.log[176925] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:49 hpcnode82 mlptrain.log[176920] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 03:35:49 hpcnode82 mlptrain.log[176922] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 03:35:52 hpcnode82 mlptrain.log[176926] INFO Running MLP MD
2024-03-22 03:35:52 hpcnode82 mlptrain.log[176926] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:52 hpcnode82 mlptrain.log[176926] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:52 hpcnode82 mlptrain.log[176925] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 03:35:54 hpcnode82 mlptrain.log[176923] INFO Running MLP MD
2024-03-22 03:35:54 hpcnode82 mlptrain.log[176923] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:54 hpcnode82 mlptrain.log[176923] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:35:55 hpcnode82 mlptrain.log[176926] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 03:35:57 hpcnode82 mlptrain.log[176923] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 03:35:57 hpcnode82 mlptrain.log[176924] INFO Running MLP MD
2024-03-22 03:35:57 hpcnode82 mlptrain.log[176924] INFO Using 1 core(s) for MLP MD
2024-03-22 03:35:57 hpcnode82 mlptrain.log[176924] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:36:00 hpcnode82 mlptrain.log[176928] INFO Running MLP MD
2024-03-22 03:36:00 hpcnode82 mlptrain.log[176928] INFO Using 1 core(s) for MLP MD
2024-03-22 03:36:00 hpcnode82 mlptrain.log[176928] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:36:00 hpcnode82 mlptrain.log[176924] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 03:36:03 hpcnode82 mlptrain.log[176928] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 03:36:23 hpcnode82 mlptrain.log[176929] INFO Running MLP MD
2024-03-22 03:36:23 hpcnode82 mlptrain.log[176929] INFO Using 1 core(s) for MLP MD
2024-03-22 03:36:23 hpcnode82 mlptrain.log[176929] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:36:25 hpcnode82 mlptrain.log[176922] INFO Running MLP MD
2024-03-22 03:36:25 hpcnode82 mlptrain.log[176922] INFO Using 1 core(s) for MLP MD
2024-03-22 03:36:25 hpcnode82 mlptrain.log[176922] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:36:26 hpcnode82 mlptrain.log[176929] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 03:36:26 hpcnode82 mlptrain.log[176921] INFO Running MLP MD
2024-03-22 03:36:26 hpcnode82 mlptrain.log[176921] INFO Using 1 core(s) for MLP MD
2024-03-22 03:36:26 hpcnode82 mlptrain.log[176921] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:36:27 hpcnode82 mlptrain.log[176927] INFO Running MLP MD
2024-03-22 03:36:27 hpcnode82 mlptrain.log[176927] INFO Using 1 core(s) for MLP MD
2024-03-22 03:36:27 hpcnode82 mlptrain.log[176927] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:36:27 hpcnode82 mlptrain.log[176920] INFO Running MLP MD
2024-03-22 03:36:27 hpcnode82 mlptrain.log[176920] INFO Using 1 core(s) for MLP MD
2024-03-22 03:36:27 hpcnode82 mlptrain.log[176920] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:36:28 hpcnode82 mlptrain.log[176922] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 03:36:29 hpcnode82 mlptrain.log[176925] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 03:36:29 hpcnode82 autode.log.log[176925] INFO Calculation is in the gas phase
2024-03-22 03:36:29 hpcnode82 autode.log.log[176925] INFO Running calculation tmp_orca
2024-03-22 03:36:29 hpcnode82 autode.log.log[176925] INFO Generating input file(s) for tmp_orca
2024-03-22 03:36:29 hpcnode82 autode.log.log[176925] INFO No calculations have been performed here yet
2024-03-22 03:36:29 hpcnode82 autode.log.log[176925] INFO Running tmp_orca.inp using orca
2024-03-22 03:36:29 hpcnode82 autode.log.log[176925] INFO Setting the availability of ORCA
2024-03-22 03:36:29 hpcnode82 autode.log.log[176925] INFO ORCA is available
2024-03-22 03:36:29 hpcnode82 autode.log.log[176925] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpejdb7n02
2024-03-22 03:36:29 hpcnode82 autode.log.log[176925] INFO Copying ['tmp_orca.inp']
2024-03-22 03:36:29 hpcnode82 autode.log.log[176925] INFO Function   ...running
2024-03-22 03:36:29 hpcnode82 mlptrain.log[176921] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 03:36:30 hpcnode82 mlptrain.log[176920] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 03:36:30 hpcnode82 mlptrain.log[176927] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 03:36:31 hpcnode82 mlptrain.log[176926] INFO Running MLP MD
2024-03-22 03:36:31 hpcnode82 mlptrain.log[176926] INFO Using 1 core(s) for MLP MD
2024-03-22 03:36:31 hpcnode82 mlptrain.log[176926] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:36:34 hpcnode82 mlptrain.log[176926] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 03:36:35 hpcnode82 mlptrain.log[176923] INFO Running MLP MD
2024-03-22 03:36:35 hpcnode82 mlptrain.log[176923] INFO Using 1 core(s) for MLP MD
2024-03-22 03:36:35 hpcnode82 mlptrain.log[176923] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:36:38 hpcnode82 mlptrain.log[176923] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 03:36:40 hpcnode82 mlptrain.log[176924] INFO Running MLP MD
2024-03-22 03:36:40 hpcnode82 mlptrain.log[176924] INFO Using 1 core(s) for MLP MD
2024-03-22 03:36:40 hpcnode82 mlptrain.log[176924] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:36:42 hpcnode82 mlptrain.log[176928] INFO Running MLP MD
2024-03-22 03:36:42 hpcnode82 mlptrain.log[176928] INFO Using 1 core(s) for MLP MD
2024-03-22 03:36:42 hpcnode82 mlptrain.log[176928] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:36:43 hpcnode82 mlptrain.log[176924] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 03:36:45 hpcnode82 mlptrain.log[176928] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 03:37:15 hpcnode82 mlptrain.log[176929] INFO Running MLP MD
2024-03-22 03:37:15 hpcnode82 mlptrain.log[176929] INFO Using 1 core(s) for MLP MD
2024-03-22 03:37:15 hpcnode82 mlptrain.log[176929] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:37:16 hpcnode82 mlptrain.log[176922] INFO Running MLP MD
2024-03-22 03:37:16 hpcnode82 mlptrain.log[176922] INFO Using 1 core(s) for MLP MD
2024-03-22 03:37:16 hpcnode82 mlptrain.log[176922] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:37:16 hpcnode82 mlptrain.log[176927] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 03:37:16 hpcnode82 autode.log.log[176927] INFO Calculation is in the gas phase
2024-03-22 03:37:16 hpcnode82 autode.log.log[176927] INFO Running calculation tmp_orca
2024-03-22 03:37:16 hpcnode82 autode.log.log[176927] INFO Generating input file(s) for tmp_orca
2024-03-22 03:37:16 hpcnode82 autode.log.log[176927] INFO No calculations have been performed here yet
2024-03-22 03:37:16 hpcnode82 autode.log.log[176927] INFO Running tmp_orca.inp using orca
2024-03-22 03:37:16 hpcnode82 autode.log.log[176927] INFO Setting the availability of ORCA
2024-03-22 03:37:16 hpcnode82 autode.log.log[176927] INFO ORCA is available
2024-03-22 03:37:16 hpcnode82 autode.log.log[176927] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpu7c3sopi
2024-03-22 03:37:16 hpcnode82 autode.log.log[176927] INFO Copying ['tmp_orca.inp']
2024-03-22 03:37:16 hpcnode82 autode.log.log[176927] INFO Function   ...running
2024-03-22 03:37:16 hpcnode82 mlptrain.log[176921] INFO Running MLP MD
2024-03-22 03:37:16 hpcnode82 mlptrain.log[176921] INFO Using 1 core(s) for MLP MD
2024-03-22 03:37:16 hpcnode82 mlptrain.log[176921] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:37:17 hpcnode82 mlptrain.log[176920] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 03:37:18 hpcnode82 mlptrain.log[176929] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 03:37:18 hpcnode82 mlptrain.log[176922] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 03:37:19 hpcnode82 mlptrain.log[176921] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 03:37:24 hpcnode82 mlptrain.log[176926] INFO Running MLP MD
2024-03-22 03:37:24 hpcnode82 mlptrain.log[176926] INFO Using 1 core(s) for MLP MD
2024-03-22 03:37:24 hpcnode82 mlptrain.log[176926] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:37:25 hpcnode82 mlptrain.log[176923] INFO Running MLP MD
2024-03-22 03:37:25 hpcnode82 mlptrain.log[176923] INFO Using 1 core(s) for MLP MD
2024-03-22 03:37:25 hpcnode82 mlptrain.log[176923] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:37:27 hpcnode82 mlptrain.log[176926] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 03:37:28 hpcnode82 mlptrain.log[176923] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 03:37:29 hpcnode82 mlptrain.log[176920] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 03:37:29 hpcnode82 autode.log.log[176920] INFO Calculation is in the gas phase
2024-03-22 03:37:29 hpcnode82 autode.log.log[176920] INFO Running calculation tmp_orca
2024-03-22 03:37:29 hpcnode82 autode.log.log[176920] INFO Generating input file(s) for tmp_orca
2024-03-22 03:37:29 hpcnode82 autode.log.log[176920] INFO No calculations have been performed here yet
2024-03-22 03:37:29 hpcnode82 autode.log.log[176920] INFO Running tmp_orca.inp using orca
2024-03-22 03:37:29 hpcnode82 autode.log.log[176920] INFO Setting the availability of ORCA
2024-03-22 03:37:29 hpcnode82 autode.log.log[176920] INFO ORCA is available
2024-03-22 03:37:29 hpcnode82 autode.log.log[176920] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp8yams6df
2024-03-22 03:37:29 hpcnode82 autode.log.log[176920] INFO Copying ['tmp_orca.inp']
2024-03-22 03:37:29 hpcnode82 autode.log.log[176920] INFO Function   ...running
2024-03-22 03:37:33 hpcnode82 mlptrain.log[176924] INFO Running MLP MD
2024-03-22 03:37:33 hpcnode82 mlptrain.log[176924] INFO Using 1 core(s) for MLP MD
2024-03-22 03:37:33 hpcnode82 mlptrain.log[176924] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:37:36 hpcnode82 mlptrain.log[176924] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 03:37:38 hpcnode82 mlptrain.log[176928] INFO Running MLP MD
2024-03-22 03:37:38 hpcnode82 mlptrain.log[176928] INFO Using 1 core(s) for MLP MD
2024-03-22 03:37:38 hpcnode82 mlptrain.log[176928] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:37:41 hpcnode82 mlptrain.log[176928] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 03:38:21 hpcnode82 mlptrain.log[176929] INFO Running MLP MD
2024-03-22 03:38:21 hpcnode82 mlptrain.log[176929] INFO Using 1 core(s) for MLP MD
2024-03-22 03:38:21 hpcnode82 mlptrain.log[176929] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:38:24 hpcnode82 mlptrain.log[176929] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 03:38:26 hpcnode82 mlptrain.log[176921] INFO Running MLP MD
2024-03-22 03:38:26 hpcnode82 mlptrain.log[176921] INFO Using 1 core(s) for MLP MD
2024-03-22 03:38:26 hpcnode82 mlptrain.log[176921] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:38:27 hpcnode82 mlptrain.log[176922] INFO Running MLP MD
2024-03-22 03:38:27 hpcnode82 mlptrain.log[176922] INFO Using 1 core(s) for MLP MD
2024-03-22 03:38:27 hpcnode82 mlptrain.log[176922] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:38:28 hpcnode82 mlptrain.log[176926] INFO Running MLP MD
2024-03-22 03:38:28 hpcnode82 mlptrain.log[176926] INFO Using 1 core(s) for MLP MD
2024-03-22 03:38:28 hpcnode82 mlptrain.log[176926] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:38:29 hpcnode82 mlptrain.log[176921] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 03:38:30 hpcnode82 mlptrain.log[176922] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 03:38:31 hpcnode82 mlptrain.log[176926] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 03:38:38 hpcnode82 mlptrain.log[176923] INFO Running MLP MD
2024-03-22 03:38:38 hpcnode82 mlptrain.log[176923] INFO Using 1 core(s) for MLP MD
2024-03-22 03:38:38 hpcnode82 mlptrain.log[176923] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:38:41 hpcnode82 mlptrain.log[176924] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 03:38:41 hpcnode82 autode.log.log[176924] INFO Calculation is in the gas phase
2024-03-22 03:38:41 hpcnode82 autode.log.log[176924] INFO Running calculation tmp_orca
2024-03-22 03:38:41 hpcnode82 autode.log.log[176924] INFO Generating input file(s) for tmp_orca
2024-03-22 03:38:41 hpcnode82 autode.log.log[176924] INFO No calculations have been performed here yet
2024-03-22 03:38:41 hpcnode82 autode.log.log[176924] INFO Running tmp_orca.inp using orca
2024-03-22 03:38:41 hpcnode82 autode.log.log[176924] INFO Setting the availability of ORCA
2024-03-22 03:38:41 hpcnode82 autode.log.log[176924] INFO ORCA is available
2024-03-22 03:38:41 hpcnode82 autode.log.log[176924] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpmnng2eea
2024-03-22 03:38:41 hpcnode82 autode.log.log[176924] INFO Copying ['tmp_orca.inp']
2024-03-22 03:38:41 hpcnode82 autode.log.log[176924] INFO Function   ...running
2024-03-22 03:38:42 hpcnode82 mlptrain.log[176923] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 03:38:49 hpcnode82 mlptrain.log[176928] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 03:38:49 hpcnode82 autode.log.log[176928] INFO Calculation is in the gas phase
2024-03-22 03:38:49 hpcnode82 autode.log.log[176928] INFO Running calculation tmp_orca
2024-03-22 03:38:49 hpcnode82 autode.log.log[176928] INFO Generating input file(s) for tmp_orca
2024-03-22 03:38:49 hpcnode82 autode.log.log[176928] INFO No calculations have been performed here yet
2024-03-22 03:38:49 hpcnode82 autode.log.log[176928] INFO Running tmp_orca.inp using orca
2024-03-22 03:38:49 hpcnode82 autode.log.log[176928] INFO Setting the availability of ORCA
2024-03-22 03:38:49 hpcnode82 autode.log.log[176928] INFO ORCA is available
2024-03-22 03:38:49 hpcnode82 autode.log.log[176928] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpzyss8u_1
2024-03-22 03:38:49 hpcnode82 autode.log.log[176928] INFO Copying ['tmp_orca.inp']
2024-03-22 03:38:49 hpcnode82 autode.log.log[176928] INFO Function   ...running
2024-03-22 03:39:48 hpcnode82 mlptrain.log[176929] INFO Running MLP MD
2024-03-22 03:39:48 hpcnode82 mlptrain.log[176929] INFO Using 1 core(s) for MLP MD
2024-03-22 03:39:48 hpcnode82 mlptrain.log[176929] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:39:50 hpcnode82 mlptrain.log[176922] INFO Running MLP MD
2024-03-22 03:39:50 hpcnode82 mlptrain.log[176922] INFO Using 1 core(s) for MLP MD
2024-03-22 03:39:50 hpcnode82 mlptrain.log[176922] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:39:51 hpcnode82 mlptrain.log[176929] INFO Running 3460 steps with a timestep of 0.5 fs
2024-03-22 03:39:53 hpcnode82 mlptrain.log[176922] INFO Running 3460 steps with a timestep of 0.5 fs
2024-03-22 03:39:59 hpcnode82 mlptrain.log[176926] INFO Running MLP MD
2024-03-22 03:39:59 hpcnode82 mlptrain.log[176926] INFO Using 1 core(s) for MLP MD
2024-03-22 03:39:59 hpcnode82 mlptrain.log[176926] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:40:02 hpcnode82 mlptrain.log[176926] INFO Running 3460 steps with a timestep of 0.5 fs
2024-03-22 03:40:02 hpcnode82 mlptrain.log[176923] INFO Running MLP MD
2024-03-22 03:40:02 hpcnode82 mlptrain.log[176923] INFO Using 1 core(s) for MLP MD
2024-03-22 03:40:02 hpcnode82 mlptrain.log[176923] INFO Initialising initial velocities for 300.0 K
2024-03-22 03:40:04 hpcnode82 mlptrain.log[176921] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 03:40:04 hpcnode82 autode.log.log[176921] INFO Calculation is in the gas phase
2024-03-22 03:40:04 hpcnode82 autode.log.log[176921] INFO Running calculation tmp_orca
2024-03-22 03:40:04 hpcnode82 autode.log.log[176921] INFO Generating input file(s) for tmp_orca
2024-03-22 03:40:04 hpcnode82 autode.log.log[176921] INFO No calculations have been performed here yet
2024-03-22 03:40:04 hpcnode82 autode.log.log[176921] INFO Running tmp_orca.inp using orca
2024-03-22 03:40:04 hpcnode82 autode.log.log[176921] INFO Setting the availability of ORCA
2024-03-22 03:40:04 hpcnode82 autode.log.log[176921] INFO ORCA is available
2024-03-22 03:40:04 hpcnode82 autode.log.log[176921] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp9xxvhcsq
2024-03-22 03:40:04 hpcnode82 autode.log.log[176921] INFO Copying ['tmp_orca.inp']
2024-03-22 03:40:04 hpcnode82 autode.log.log[176921] INFO Function   ...running
2024-03-22 03:40:05 hpcnode82 mlptrain.log[176923] INFO Running 3460 steps with a timestep of 0.5 fs
2024-03-22 03:41:36 hpcnode82 mlptrain.log[176929] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 03:41:44 hpcnode82 mlptrain.log[176926] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 03:41:44 hpcnode82 autode.log.log[176926] INFO Calculation is in the gas phase
2024-03-22 03:41:44 hpcnode82 autode.log.log[176926] INFO Running calculation tmp_orca
2024-03-22 03:41:44 hpcnode82 autode.log.log[176926] INFO Generating input file(s) for tmp_orca
2024-03-22 03:41:44 hpcnode82 autode.log.log[176926] INFO No calculations have been performed here yet
2024-03-22 03:41:44 hpcnode82 autode.log.log[176926] INFO Running tmp_orca.inp using orca
2024-03-22 03:41:44 hpcnode82 autode.log.log[176926] INFO Setting the availability of ORCA
2024-03-22 03:41:44 hpcnode82 autode.log.log[176926] INFO ORCA is available
2024-03-22 03:41:44 hpcnode82 autode.log.log[176926] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp9mwvpfki
2024-03-22 03:41:44 hpcnode82 autode.log.log[176926] INFO Copying ['tmp_orca.inp']
2024-03-22 03:41:44 hpcnode82 autode.log.log[176926] INFO Function   ...running
2024-03-22 03:41:51 hpcnode82 mlptrain.log[176923] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 03:41:52 hpcnode82 mlptrain.log[176922] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 03:41:52 hpcnode82 autode.log.log[176922] INFO Calculation is in the gas phase
2024-03-22 03:41:52 hpcnode82 autode.log.log[176922] INFO Running calculation tmp_orca
2024-03-22 03:41:52 hpcnode82 autode.log.log[176922] INFO Generating input file(s) for tmp_orca
2024-03-22 03:41:52 hpcnode82 autode.log.log[176922] INFO No calculations have been performed here yet
2024-03-22 03:41:52 hpcnode82 autode.log.log[176922] INFO Running tmp_orca.inp using orca
2024-03-22 03:41:52 hpcnode82 autode.log.log[176922] INFO Setting the availability of ORCA
2024-03-22 03:41:52 hpcnode82 autode.log.log[176922] INFO ORCA is available
2024-03-22 03:41:52 hpcnode82 autode.log.log[176922] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpn9czsd6u
2024-03-22 03:41:52 hpcnode82 autode.log.log[176922] INFO Copying ['tmp_orca.inp']
2024-03-22 03:41:52 hpcnode82 autode.log.log[176922] INFO Function   ...running
2024-03-22 03:41:57 hpcnode82 mlptrain.log[176923] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 03:41:57 hpcnode82 autode.log.log[176923] INFO Calculation is in the gas phase
2024-03-22 03:41:57 hpcnode82 autode.log.log[176923] INFO Running calculation tmp_orca
2024-03-22 03:41:57 hpcnode82 autode.log.log[176923] INFO Generating input file(s) for tmp_orca
2024-03-22 03:41:57 hpcnode82 autode.log.log[176923] INFO No calculations have been performed here yet
2024-03-22 03:41:57 hpcnode82 autode.log.log[176923] INFO Running tmp_orca.inp using orca
2024-03-22 03:41:57 hpcnode82 autode.log.log[176923] INFO Setting the availability of ORCA
2024-03-22 03:41:57 hpcnode82 autode.log.log[176923] INFO ORCA is available
2024-03-22 03:41:57 hpcnode82 autode.log.log[176923] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpwlmos146
2024-03-22 03:41:57 hpcnode82 autode.log.log[176923] INFO Copying ['tmp_orca.inp']
2024-03-22 03:41:57 hpcnode82 autode.log.log[176923] INFO Function   ...running
2024-03-22 04:16:16 hpcnode82 autode.log.log[176920] INFO            ...done
2024-03-22 04:16:16 hpcnode82 autode.log.log[176920] INFO Copying back tmp_orca.inp
2024-03-22 04:16:16 hpcnode82 autode.log.log[176920] INFO Copying back tmp_orca.out
2024-03-22 04:16:16 hpcnode82 autode.log.log[176920] INFO Copying back tmp_orca.xyz
2024-03-22 04:16:16 hpcnode82 autode.log.log[176920] INFO Removing temporary directory
2024-03-22 04:16:16 hpcnode82 autode.log.log[176920] INFO Keeping input files
2024-03-22 04:16:16 hpcnode82 autode.log.log[176920] INFO Setting output file lines
2024-03-22 04:16:16 hpcnode82 autode.log.log[176920] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 04:16:16 hpcnode82 autode.log.log[176920] INFO Getting gradients from tmp_orca.out
2024-03-22 04:16:16 hpcnode82 autode.log.log[176920] INFO Getting energy from tmp_orca.out
2024-03-22 04:16:16 hpcnode82 autode.log.log[176920] INFO Checking for tmp_orca.out normal termination
2024-03-22 04:16:16 hpcnode82 autode.log.log[176920] INFO orca terminated normally
2024-03-22 04:16:16 hpcnode82 autode.log.log[176920] INFO Getting atomic charges from tmp_orca.out
2024-03-22 04:17:34 hpcnode82 autode.log.log[176927] INFO            ...done
2024-03-22 04:17:34 hpcnode82 autode.log.log[176927] INFO Copying back tmp_orca.inp
2024-03-22 04:17:34 hpcnode82 autode.log.log[176927] INFO Copying back tmp_orca.out
2024-03-22 04:17:34 hpcnode82 autode.log.log[176927] INFO Copying back tmp_orca.xyz
2024-03-22 04:17:34 hpcnode82 autode.log.log[176927] INFO Removing temporary directory
2024-03-22 04:17:34 hpcnode82 autode.log.log[176927] INFO Keeping input files
2024-03-22 04:17:34 hpcnode82 autode.log.log[176927] INFO Setting output file lines
2024-03-22 04:17:34 hpcnode82 autode.log.log[176927] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 04:17:34 hpcnode82 autode.log.log[176927] INFO Getting gradients from tmp_orca.out
2024-03-22 04:17:34 hpcnode82 autode.log.log[176927] INFO Getting energy from tmp_orca.out
2024-03-22 04:17:34 hpcnode82 autode.log.log[176927] INFO Checking for tmp_orca.out normal termination
2024-03-22 04:17:34 hpcnode82 autode.log.log[176927] INFO orca terminated normally
2024-03-22 04:17:34 hpcnode82 autode.log.log[176927] INFO Getting atomic charges from tmp_orca.out
2024-03-22 04:20:45 hpcnode82 autode.log.log[176925] INFO            ...done
2024-03-22 04:20:45 hpcnode82 autode.log.log[176925] INFO Copying back tmp_orca.inp
2024-03-22 04:20:45 hpcnode82 autode.log.log[176925] INFO Copying back tmp_orca.out
2024-03-22 04:20:45 hpcnode82 autode.log.log[176925] INFO Copying back tmp_orca.xyz
2024-03-22 04:20:45 hpcnode82 autode.log.log[176925] INFO Removing temporary directory
2024-03-22 04:20:45 hpcnode82 autode.log.log[176925] INFO Keeping input files
2024-03-22 04:20:45 hpcnode82 autode.log.log[176925] INFO Setting output file lines
2024-03-22 04:20:45 hpcnode82 autode.log.log[176925] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 04:20:45 hpcnode82 autode.log.log[176925] INFO Getting gradients from tmp_orca.out
2024-03-22 04:20:45 hpcnode82 autode.log.log[176925] INFO Getting energy from tmp_orca.out
2024-03-22 04:20:45 hpcnode82 autode.log.log[176925] INFO Checking for tmp_orca.out normal termination
2024-03-22 04:20:45 hpcnode82 autode.log.log[176925] INFO orca terminated normally
2024-03-22 04:20:45 hpcnode82 autode.log.log[176925] INFO Getting atomic charges from tmp_orca.out
2024-03-22 04:23:54 hpcnode82 autode.log.log[176928] INFO            ...done
2024-03-22 04:23:54 hpcnode82 autode.log.log[176928] INFO Copying back tmp_orca.inp
2024-03-22 04:23:54 hpcnode82 autode.log.log[176928] INFO Copying back tmp_orca.out
2024-03-22 04:23:54 hpcnode82 autode.log.log[176928] INFO Copying back tmp_orca.xyz
2024-03-22 04:23:54 hpcnode82 autode.log.log[176928] INFO Removing temporary directory
2024-03-22 04:23:54 hpcnode82 autode.log.log[176928] INFO Keeping input files
2024-03-22 04:23:54 hpcnode82 autode.log.log[176928] INFO Setting output file lines
2024-03-22 04:23:54 hpcnode82 autode.log.log[176928] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 04:23:54 hpcnode82 autode.log.log[176928] INFO Getting gradients from tmp_orca.out
2024-03-22 04:23:54 hpcnode82 autode.log.log[176928] INFO Getting energy from tmp_orca.out
2024-03-22 04:23:54 hpcnode82 autode.log.log[176928] INFO Checking for tmp_orca.out normal termination
2024-03-22 04:23:54 hpcnode82 autode.log.log[176928] INFO orca terminated normally
2024-03-22 04:23:54 hpcnode82 autode.log.log[176928] INFO Getting atomic charges from tmp_orca.out
2024-03-22 04:24:15 hpcnode82 autode.log.log[176924] INFO            ...done
2024-03-22 04:24:15 hpcnode82 autode.log.log[176924] INFO Copying back tmp_orca.inp
2024-03-22 04:24:15 hpcnode82 autode.log.log[176924] INFO Copying back tmp_orca.out
2024-03-22 04:24:15 hpcnode82 autode.log.log[176924] INFO Copying back tmp_orca.xyz
2024-03-22 04:24:15 hpcnode82 autode.log.log[176924] INFO Removing temporary directory
2024-03-22 04:24:15 hpcnode82 autode.log.log[176924] INFO Keeping input files
2024-03-22 04:24:15 hpcnode82 autode.log.log[176924] INFO Setting output file lines
2024-03-22 04:24:15 hpcnode82 autode.log.log[176924] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 04:24:15 hpcnode82 autode.log.log[176924] INFO Getting gradients from tmp_orca.out
2024-03-22 04:24:15 hpcnode82 autode.log.log[176924] INFO Getting energy from tmp_orca.out
2024-03-22 04:24:15 hpcnode82 autode.log.log[176924] INFO Checking for tmp_orca.out normal termination
2024-03-22 04:24:15 hpcnode82 autode.log.log[176924] INFO orca terminated normally
2024-03-22 04:24:15 hpcnode82 autode.log.log[176924] INFO Getting atomic charges from tmp_orca.out
2024-03-22 04:27:54 hpcnode82 autode.log.log[176926] INFO            ...done
2024-03-22 04:27:54 hpcnode82 autode.log.log[176926] INFO Copying back tmp_orca.inp
2024-03-22 04:27:54 hpcnode82 autode.log.log[176926] INFO Copying back tmp_orca.out
2024-03-22 04:27:54 hpcnode82 autode.log.log[176926] INFO Copying back tmp_orca.xyz
2024-03-22 04:27:54 hpcnode82 autode.log.log[176926] INFO Removing temporary directory
2024-03-22 04:27:54 hpcnode82 autode.log.log[176926] INFO Keeping input files
2024-03-22 04:27:54 hpcnode82 autode.log.log[176926] INFO Setting output file lines
2024-03-22 04:27:54 hpcnode82 autode.log.log[176926] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 04:27:54 hpcnode82 autode.log.log[176926] INFO Getting gradients from tmp_orca.out
2024-03-22 04:27:54 hpcnode82 autode.log.log[176926] INFO Getting energy from tmp_orca.out
2024-03-22 04:27:54 hpcnode82 autode.log.log[176926] INFO Checking for tmp_orca.out normal termination
2024-03-22 04:27:54 hpcnode82 autode.log.log[176926] INFO orca terminated normally
2024-03-22 04:27:54 hpcnode82 autode.log.log[176926] INFO Getting atomic charges from tmp_orca.out
2024-03-22 04:32:33 hpcnode82 autode.log.log[176923] INFO            ...done
2024-03-22 04:32:33 hpcnode82 autode.log.log[176923] INFO Copying back tmp_orca.inp
2024-03-22 04:32:33 hpcnode82 autode.log.log[176923] INFO Copying back tmp_orca.out
2024-03-22 04:32:33 hpcnode82 autode.log.log[176923] INFO Copying back tmp_orca.xyz
2024-03-22 04:32:33 hpcnode82 autode.log.log[176923] INFO Removing temporary directory
2024-03-22 04:32:33 hpcnode82 autode.log.log[176923] INFO Keeping input files
2024-03-22 04:32:33 hpcnode82 autode.log.log[176923] INFO Setting output file lines
2024-03-22 04:32:33 hpcnode82 autode.log.log[176923] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 04:32:33 hpcnode82 autode.log.log[176923] INFO Getting gradients from tmp_orca.out
2024-03-22 04:32:33 hpcnode82 autode.log.log[176923] INFO Getting energy from tmp_orca.out
2024-03-22 04:32:33 hpcnode82 autode.log.log[176923] INFO Checking for tmp_orca.out normal termination
2024-03-22 04:32:33 hpcnode82 autode.log.log[176923] INFO orca terminated normally
2024-03-22 04:32:33 hpcnode82 autode.log.log[176923] INFO Getting atomic charges from tmp_orca.out
2024-03-22 04:37:01 hpcnode82 autode.log.log[176921] INFO            ...done
2024-03-22 04:37:01 hpcnode82 autode.log.log[176921] INFO Copying back tmp_orca.inp
2024-03-22 04:37:01 hpcnode82 autode.log.log[176921] INFO Copying back tmp_orca.out
2024-03-22 04:37:01 hpcnode82 autode.log.log[176921] INFO Copying back tmp_orca.xyz
2024-03-22 04:37:01 hpcnode82 autode.log.log[176921] INFO Removing temporary directory
2024-03-22 04:37:01 hpcnode82 autode.log.log[176921] INFO Keeping input files
2024-03-22 04:37:01 hpcnode82 autode.log.log[176921] INFO Setting output file lines
2024-03-22 04:37:01 hpcnode82 autode.log.log[176921] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 04:37:01 hpcnode82 autode.log.log[176921] INFO Getting gradients from tmp_orca.out
2024-03-22 04:37:01 hpcnode82 autode.log.log[176921] INFO Getting energy from tmp_orca.out
2024-03-22 04:37:01 hpcnode82 autode.log.log[176921] INFO Checking for tmp_orca.out normal termination
2024-03-22 04:37:01 hpcnode82 autode.log.log[176921] INFO orca terminated normally
2024-03-22 04:37:01 hpcnode82 autode.log.log[176921] INFO Getting atomic charges from tmp_orca.out
2024-03-22 04:39:45 hpcnode82 autode.log.log[176922] INFO            ...done
2024-03-22 04:39:45 hpcnode82 autode.log.log[176922] INFO Copying back tmp_orca.inp
2024-03-22 04:39:45 hpcnode82 autode.log.log[176922] INFO Copying back tmp_orca.out
2024-03-22 04:39:45 hpcnode82 autode.log.log[176922] INFO Copying back tmp_orca.xyz
2024-03-22 04:39:45 hpcnode82 autode.log.log[176922] INFO Removing temporary directory
2024-03-22 04:39:45 hpcnode82 autode.log.log[176922] INFO Keeping input files
2024-03-22 04:39:45 hpcnode82 autode.log.log[176922] INFO Setting output file lines
2024-03-22 04:39:45 hpcnode82 autode.log.log[176922] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 04:39:45 hpcnode82 autode.log.log[176922] INFO Getting gradients from tmp_orca.out
2024-03-22 04:39:45 hpcnode82 autode.log.log[176922] INFO Getting energy from tmp_orca.out
2024-03-22 04:39:45 hpcnode82 autode.log.log[176922] INFO Checking for tmp_orca.out normal termination
2024-03-22 04:39:45 hpcnode82 autode.log.log[176922] INFO orca terminated normally
2024-03-22 04:39:45 hpcnode82 autode.log.log[176922] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-22 04:39:45 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-22 04:39:45 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-22 04:39:45 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-22 04:39:46 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-22 04:39:46 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *123* training data
2024-03-22 04:43:47 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 4.0 m
2024-03-22 04:43:47 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-22 04:43:50 hpcnode82 mlptrain.log[183214] INFO Running an extra 1619.0 fs of MD
2024-03-22 04:43:50 hpcnode82 mlptrain.log[183214] INFO Running MLP MD
2024-03-22 04:43:50 hpcnode82 mlptrain.log[183214] INFO Using 1 core(s) for MLP MD
2024-03-22 04:43:50 hpcnode82 mlptrain.log[183214] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:43:50 hpcnode82 mlptrain.log[183209] INFO Running an extra 1619.0 fs of MD
2024-03-22 04:43:50 hpcnode82 mlptrain.log[183209] INFO Running MLP MD
2024-03-22 04:43:50 hpcnode82 mlptrain.log[183209] INFO Using 1 core(s) for MLP MD
2024-03-22 04:43:50 hpcnode82 mlptrain.log[183209] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:43:50 hpcnode82 mlptrain.log[183208] INFO Running an extra 1619.0 fs of MD
2024-03-22 04:43:50 hpcnode82 mlptrain.log[183208] INFO Running MLP MD
2024-03-22 04:43:50 hpcnode82 mlptrain.log[183208] INFO Using 1 core(s) for MLP MD
2024-03-22 04:43:50 hpcnode82 mlptrain.log[183208] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:43:51 hpcnode82 mlptrain.log[183210] INFO Running an extra 1619.0 fs of MD
2024-03-22 04:43:51 hpcnode82 mlptrain.log[183210] INFO Running MLP MD
2024-03-22 04:43:51 hpcnode82 mlptrain.log[183210] INFO Using 1 core(s) for MLP MD
2024-03-22 04:43:51 hpcnode82 mlptrain.log[183210] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:43:52 hpcnode82 mlptrain.log[183212] INFO Running an extra 1619.0 fs of MD
2024-03-22 04:43:52 hpcnode82 mlptrain.log[183212] INFO Running MLP MD
2024-03-22 04:43:52 hpcnode82 mlptrain.log[183212] INFO Using 1 core(s) for MLP MD
2024-03-22 04:43:52 hpcnode82 mlptrain.log[183212] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:43:53 hpcnode82 mlptrain.log[183211] INFO Running an extra 1619.0 fs of MD
2024-03-22 04:43:53 hpcnode82 mlptrain.log[183211] INFO Running MLP MD
2024-03-22 04:43:53 hpcnode82 mlptrain.log[183211] INFO Using 1 core(s) for MLP MD
2024-03-22 04:43:53 hpcnode82 mlptrain.log[183211] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:43:53 hpcnode82 mlptrain.log[183205] INFO Running an extra 1619.0 fs of MD
2024-03-22 04:43:53 hpcnode82 mlptrain.log[183205] INFO Running MLP MD
2024-03-22 04:43:54 hpcnode82 mlptrain.log[183205] INFO Using 1 core(s) for MLP MD
2024-03-22 04:43:54 hpcnode82 mlptrain.log[183205] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:43:54 hpcnode82 mlptrain.log[183206] INFO Running an extra 1619.0 fs of MD
2024-03-22 04:43:54 hpcnode82 mlptrain.log[183206] INFO Running MLP MD
2024-03-22 04:43:54 hpcnode82 mlptrain.log[183206] INFO Using 1 core(s) for MLP MD
2024-03-22 04:43:54 hpcnode82 mlptrain.log[183206] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:43:55 hpcnode82 mlptrain.log[183207] INFO Running an extra 1619.0 fs of MD
2024-03-22 04:43:55 hpcnode82 mlptrain.log[183207] INFO Running MLP MD
2024-03-22 04:43:55 hpcnode82 mlptrain.log[183207] INFO Using 1 core(s) for MLP MD
2024-03-22 04:43:55 hpcnode82 mlptrain.log[183207] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:43:56 hpcnode82 mlptrain.log[183213] INFO Running an extra 1619.0 fs of MD
2024-03-22 04:43:56 hpcnode82 mlptrain.log[183213] INFO Running MLP MD
2024-03-22 04:43:56 hpcnode82 mlptrain.log[183213] INFO Using 1 core(s) for MLP MD
2024-03-22 04:43:56 hpcnode82 mlptrain.log[183213] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-22 04:47:25 hpcnode82 mlptrain.log[183210] INFO Running 3242 steps with a timestep of 0.5 fs
2024-03-22 04:47:25 hpcnode82 mlptrain.log[183208] INFO Running 3242 steps with a timestep of 0.5 fs
2024-03-22 04:47:29 hpcnode82 mlptrain.log[183206] INFO Running 3242 steps with a timestep of 0.5 fs
2024-03-22 04:47:30 hpcnode82 mlptrain.log[183211] INFO Running 3242 steps with a timestep of 0.5 fs
2024-03-22 04:47:30 hpcnode82 mlptrain.log[183213] INFO Running 3242 steps with a timestep of 0.5 fs
2024-03-22 04:47:32 hpcnode82 mlptrain.log[183205] INFO Running 3242 steps with a timestep of 0.5 fs
2024-03-22 04:47:32 hpcnode82 mlptrain.log[183207] INFO Running 3242 steps with a timestep of 0.5 fs
2024-03-22 04:47:34 hpcnode82 mlptrain.log[183209] INFO Running 3242 steps with a timestep of 0.5 fs
2024-03-22 04:47:34 hpcnode82 mlptrain.log[183212] INFO Running 3242 steps with a timestep of 0.5 fs
2024-03-22 04:47:35 hpcnode82 mlptrain.log[183214] INFO Running 3242 steps with a timestep of 0.5 fs
2024-03-22 04:49:13 hpcnode82 mlptrain.log[183208] INFO Running MLP MD
2024-03-22 04:49:13 hpcnode82 mlptrain.log[183208] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:13 hpcnode82 mlptrain.log[183208] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:16 hpcnode82 mlptrain.log[183208] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 04:49:17 hpcnode82 mlptrain.log[183208] INFO Running MLP MD
2024-03-22 04:49:17 hpcnode82 mlptrain.log[183208] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:17 hpcnode82 mlptrain.log[183208] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:20 hpcnode82 mlptrain.log[183208] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 04:49:23 hpcnode82 mlptrain.log[183208] INFO Running MLP MD
2024-03-22 04:49:23 hpcnode82 mlptrain.log[183208] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:23 hpcnode82 mlptrain.log[183208] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:24 hpcnode82 mlptrain.log[183210] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 04:49:25 hpcnode82 mlptrain.log[183207] INFO Running MLP MD
2024-03-22 04:49:25 hpcnode82 mlptrain.log[183207] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:25 hpcnode82 mlptrain.log[183207] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:26 hpcnode82 mlptrain.log[183210] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 04:49:26 hpcnode82 autode.log.log[183210] INFO Calculation is in the gas phase
2024-03-22 04:49:26 hpcnode82 autode.log.log[183210] INFO Running calculation tmp_orca
2024-03-22 04:49:26 hpcnode82 autode.log.log[183210] INFO Generating input file(s) for tmp_orca
2024-03-22 04:49:26 hpcnode82 autode.log.log[183210] INFO No calculations have been performed here yet
2024-03-22 04:49:26 hpcnode82 autode.log.log[183210] INFO Running tmp_orca.inp using orca
2024-03-22 04:49:26 hpcnode82 autode.log.log[183210] INFO Setting the availability of ORCA
2024-03-22 04:49:26 hpcnode82 autode.log.log[183210] INFO ORCA is available
2024-03-22 04:49:26 hpcnode82 autode.log.log[183210] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmphucki1v5
2024-03-22 04:49:26 hpcnode82 autode.log.log[183210] INFO Copying ['tmp_orca.inp']
2024-03-22 04:49:26 hpcnode82 autode.log.log[183210] INFO Function   ...running
2024-03-22 04:49:26 hpcnode82 mlptrain.log[183208] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 04:49:27 hpcnode82 mlptrain.log[183212] INFO Running MLP MD
2024-03-22 04:49:27 hpcnode82 mlptrain.log[183212] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:27 hpcnode82 mlptrain.log[183212] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:28 hpcnode82 mlptrain.log[183206] INFO Running MLP MD
2024-03-22 04:49:28 hpcnode82 mlptrain.log[183206] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:28 hpcnode82 mlptrain.log[183206] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:28 hpcnode82 mlptrain.log[183205] INFO Running MLP MD
2024-03-22 04:49:28 hpcnode82 mlptrain.log[183205] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:28 hpcnode82 mlptrain.log[183205] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:28 hpcnode82 mlptrain.log[183207] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 04:49:28 hpcnode82 mlptrain.log[183214] INFO Running MLP MD
2024-03-22 04:49:28 hpcnode82 mlptrain.log[183214] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:28 hpcnode82 mlptrain.log[183214] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:29 hpcnode82 mlptrain.log[183207] INFO Running MLP MD
2024-03-22 04:49:29 hpcnode82 mlptrain.log[183207] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:29 hpcnode82 mlptrain.log[183207] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:30 hpcnode82 mlptrain.log[183212] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 04:49:30 hpcnode82 mlptrain.log[183209] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 04:49:30 hpcnode82 autode.log.log[183209] INFO Calculation is in the gas phase
2024-03-22 04:49:30 hpcnode82 autode.log.log[183209] INFO Running calculation tmp_orca
2024-03-22 04:49:30 hpcnode82 autode.log.log[183209] INFO Generating input file(s) for tmp_orca
2024-03-22 04:49:30 hpcnode82 autode.log.log[183209] INFO No calculations have been performed here yet
2024-03-22 04:49:30 hpcnode82 autode.log.log[183209] INFO Running tmp_orca.inp using orca
2024-03-22 04:49:30 hpcnode82 autode.log.log[183209] INFO Setting the availability of ORCA
2024-03-22 04:49:30 hpcnode82 autode.log.log[183209] INFO ORCA is available
2024-03-22 04:49:30 hpcnode82 autode.log.log[183209] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp4lvy1483
2024-03-22 04:49:30 hpcnode82 autode.log.log[183209] INFO Copying ['tmp_orca.inp']
2024-03-22 04:49:30 hpcnode82 autode.log.log[183209] INFO Function   ...running
2024-03-22 04:49:31 hpcnode82 mlptrain.log[183206] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 04:49:31 hpcnode82 mlptrain.log[183205] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 04:49:31 hpcnode82 mlptrain.log[183212] INFO Running MLP MD
2024-03-22 04:49:31 hpcnode82 mlptrain.log[183212] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:31 hpcnode82 mlptrain.log[183212] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:31 hpcnode82 mlptrain.log[183214] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 04:49:32 hpcnode82 mlptrain.log[183206] INFO Running MLP MD
2024-03-22 04:49:32 hpcnode82 mlptrain.log[183206] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:32 hpcnode82 mlptrain.log[183206] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:32 hpcnode82 mlptrain.log[183208] INFO Running MLP MD
2024-03-22 04:49:32 hpcnode82 mlptrain.log[183208] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:32 hpcnode82 mlptrain.log[183208] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:32 hpcnode82 mlptrain.log[183207] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 04:49:32 hpcnode82 mlptrain.log[183205] INFO Running MLP MD
2024-03-22 04:49:32 hpcnode82 mlptrain.log[183205] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:32 hpcnode82 mlptrain.log[183205] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:33 hpcnode82 mlptrain.log[183214] INFO Running MLP MD
2024-03-22 04:49:33 hpcnode82 mlptrain.log[183214] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:33 hpcnode82 mlptrain.log[183214] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:33 hpcnode82 mlptrain.log[183213] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 04:49:34 hpcnode82 mlptrain.log[183212] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 04:49:34 hpcnode82 mlptrain.log[183213] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 04:49:34 hpcnode82 autode.log.log[183213] INFO Calculation is in the gas phase
2024-03-22 04:49:34 hpcnode82 autode.log.log[183213] INFO Running calculation tmp_orca
2024-03-22 04:49:34 hpcnode82 autode.log.log[183213] INFO Generating input file(s) for tmp_orca
2024-03-22 04:49:34 hpcnode82 autode.log.log[183213] INFO No calculations have been performed here yet
2024-03-22 04:49:34 hpcnode82 autode.log.log[183213] INFO Running tmp_orca.inp using orca
2024-03-22 04:49:34 hpcnode82 autode.log.log[183213] INFO Setting the availability of ORCA
2024-03-22 04:49:34 hpcnode82 autode.log.log[183213] INFO ORCA is available
2024-03-22 04:49:34 hpcnode82 autode.log.log[183213] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpr938_qla
2024-03-22 04:49:34 hpcnode82 autode.log.log[183213] INFO Copying ['tmp_orca.inp']
2024-03-22 04:49:34 hpcnode82 autode.log.log[183213] INFO Function   ...running
2024-03-22 04:49:35 hpcnode82 mlptrain.log[183207] INFO Running MLP MD
2024-03-22 04:49:35 hpcnode82 mlptrain.log[183207] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:35 hpcnode82 mlptrain.log[183207] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:35 hpcnode82 mlptrain.log[183206] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 04:49:35 hpcnode82 mlptrain.log[183211] INFO Running MLP MD
2024-03-22 04:49:35 hpcnode82 mlptrain.log[183211] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:35 hpcnode82 mlptrain.log[183211] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:35 hpcnode82 mlptrain.log[183208] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 04:49:35 hpcnode82 mlptrain.log[183205] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 04:49:35 hpcnode82 mlptrain.log[183214] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 04:49:37 hpcnode82 mlptrain.log[183212] INFO Running MLP MD
2024-03-22 04:49:37 hpcnode82 mlptrain.log[183212] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:37 hpcnode82 mlptrain.log[183212] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:37 hpcnode82 mlptrain.log[183206] INFO Running MLP MD
2024-03-22 04:49:37 hpcnode82 mlptrain.log[183206] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:37 hpcnode82 mlptrain.log[183206] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:38 hpcnode82 mlptrain.log[183205] INFO Running MLP MD
2024-03-22 04:49:38 hpcnode82 mlptrain.log[183205] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:38 hpcnode82 mlptrain.log[183205] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:38 hpcnode82 mlptrain.log[183214] INFO Running MLP MD
2024-03-22 04:49:38 hpcnode82 mlptrain.log[183214] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:38 hpcnode82 mlptrain.log[183214] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:38 hpcnode82 mlptrain.log[183211] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 04:49:38 hpcnode82 mlptrain.log[183207] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 04:49:39 hpcnode82 mlptrain.log[183211] INFO Running MLP MD
2024-03-22 04:49:39 hpcnode82 mlptrain.log[183211] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:39 hpcnode82 mlptrain.log[183211] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:40 hpcnode82 mlptrain.log[183212] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 04:49:41 hpcnode82 mlptrain.log[183206] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 04:49:41 hpcnode82 mlptrain.log[183205] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 04:49:41 hpcnode82 mlptrain.log[183214] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 04:49:42 hpcnode82 mlptrain.log[183211] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 04:49:44 hpcnode82 mlptrain.log[183207] INFO Running MLP MD
2024-03-22 04:49:44 hpcnode82 mlptrain.log[183207] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:44 hpcnode82 mlptrain.log[183207] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:45 hpcnode82 mlptrain.log[183211] INFO Running MLP MD
2024-03-22 04:49:45 hpcnode82 mlptrain.log[183211] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:45 hpcnode82 mlptrain.log[183211] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:46 hpcnode82 mlptrain.log[183212] INFO Running MLP MD
2024-03-22 04:49:46 hpcnode82 mlptrain.log[183212] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:46 hpcnode82 mlptrain.log[183212] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:47 hpcnode82 mlptrain.log[183207] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 04:49:47 hpcnode82 mlptrain.log[183206] INFO Running MLP MD
2024-03-22 04:49:47 hpcnode82 mlptrain.log[183206] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:47 hpcnode82 mlptrain.log[183206] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:47 hpcnode82 mlptrain.log[183208] INFO Running MLP MD
2024-03-22 04:49:47 hpcnode82 mlptrain.log[183208] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:47 hpcnode82 mlptrain.log[183208] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:47 hpcnode82 mlptrain.log[183205] INFO Running MLP MD
2024-03-22 04:49:47 hpcnode82 mlptrain.log[183205] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:47 hpcnode82 mlptrain.log[183205] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:47 hpcnode82 mlptrain.log[183214] INFO Running MLP MD
2024-03-22 04:49:47 hpcnode82 mlptrain.log[183214] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:47 hpcnode82 mlptrain.log[183214] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:48 hpcnode82 mlptrain.log[183211] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 04:49:49 hpcnode82 mlptrain.log[183212] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 04:49:50 hpcnode82 mlptrain.log[183208] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 04:49:50 hpcnode82 mlptrain.log[183206] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 04:49:50 hpcnode82 mlptrain.log[183214] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 04:49:51 hpcnode82 mlptrain.log[183205] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 04:49:54 hpcnode82 mlptrain.log[183211] INFO Running MLP MD
2024-03-22 04:49:54 hpcnode82 mlptrain.log[183211] INFO Using 1 core(s) for MLP MD
2024-03-22 04:49:54 hpcnode82 mlptrain.log[183211] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:49:58 hpcnode82 mlptrain.log[183211] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 04:50:00 hpcnode82 mlptrain.log[183207] INFO Running MLP MD
2024-03-22 04:50:00 hpcnode82 mlptrain.log[183207] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:00 hpcnode82 mlptrain.log[183207] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:02 hpcnode82 mlptrain.log[183212] INFO Running MLP MD
2024-03-22 04:50:02 hpcnode82 mlptrain.log[183212] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:02 hpcnode82 mlptrain.log[183212] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:02 hpcnode82 mlptrain.log[183206] INFO Running MLP MD
2024-03-22 04:50:02 hpcnode82 mlptrain.log[183206] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:02 hpcnode82 mlptrain.log[183206] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:03 hpcnode82 mlptrain.log[183205] INFO Running MLP MD
2024-03-22 04:50:03 hpcnode82 mlptrain.log[183205] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:03 hpcnode82 mlptrain.log[183205] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:03 hpcnode82 mlptrain.log[183207] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 04:50:03 hpcnode82 mlptrain.log[183214] INFO Running MLP MD
2024-03-22 04:50:03 hpcnode82 mlptrain.log[183214] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:03 hpcnode82 mlptrain.log[183214] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:04 hpcnode82 mlptrain.log[183212] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 04:50:05 hpcnode82 mlptrain.log[183206] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 04:50:05 hpcnode82 mlptrain.log[183205] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 04:50:06 hpcnode82 mlptrain.log[183208] INFO Running MLP MD
2024-03-22 04:50:06 hpcnode82 mlptrain.log[183208] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:06 hpcnode82 mlptrain.log[183208] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:06 hpcnode82 mlptrain.log[183214] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 04:50:09 hpcnode82 mlptrain.log[183208] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 04:50:10 hpcnode82 mlptrain.log[183211] INFO Running MLP MD
2024-03-22 04:50:10 hpcnode82 mlptrain.log[183211] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:10 hpcnode82 mlptrain.log[183211] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:13 hpcnode82 mlptrain.log[183211] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 04:50:18 hpcnode82 mlptrain.log[183207] INFO Running MLP MD
2024-03-22 04:50:18 hpcnode82 mlptrain.log[183207] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:18 hpcnode82 mlptrain.log[183207] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:21 hpcnode82 mlptrain.log[183206] INFO Running MLP MD
2024-03-22 04:50:21 hpcnode82 mlptrain.log[183206] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:21 hpcnode82 mlptrain.log[183206] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:21 hpcnode82 mlptrain.log[183207] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 04:50:21 hpcnode82 mlptrain.log[183212] INFO Running MLP MD
2024-03-22 04:50:21 hpcnode82 mlptrain.log[183212] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:21 hpcnode82 mlptrain.log[183212] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:22 hpcnode82 mlptrain.log[183205] INFO Running MLP MD
2024-03-22 04:50:22 hpcnode82 mlptrain.log[183205] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:22 hpcnode82 mlptrain.log[183205] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:23 hpcnode82 mlptrain.log[183214] INFO Running MLP MD
2024-03-22 04:50:23 hpcnode82 mlptrain.log[183214] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:23 hpcnode82 mlptrain.log[183214] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:24 hpcnode82 mlptrain.log[183206] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 04:50:24 hpcnode82 mlptrain.log[183212] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 04:50:26 hpcnode82 mlptrain.log[183205] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 04:50:26 hpcnode82 mlptrain.log[183214] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 04:50:29 hpcnode82 mlptrain.log[183208] INFO Running MLP MD
2024-03-22 04:50:29 hpcnode82 mlptrain.log[183208] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:29 hpcnode82 mlptrain.log[183208] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:30 hpcnode82 mlptrain.log[183211] INFO Running MLP MD
2024-03-22 04:50:30 hpcnode82 mlptrain.log[183211] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:30 hpcnode82 mlptrain.log[183211] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:32 hpcnode82 mlptrain.log[183208] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 04:50:33 hpcnode82 mlptrain.log[183211] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 04:50:41 hpcnode82 mlptrain.log[183207] INFO Running MLP MD
2024-03-22 04:50:41 hpcnode82 mlptrain.log[183207] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:41 hpcnode82 mlptrain.log[183207] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:44 hpcnode82 mlptrain.log[183206] INFO Running MLP MD
2024-03-22 04:50:44 hpcnode82 mlptrain.log[183206] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:44 hpcnode82 mlptrain.log[183206] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:45 hpcnode82 mlptrain.log[183207] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 04:50:45 hpcnode82 mlptrain.log[183212] INFO Running MLP MD
2024-03-22 04:50:45 hpcnode82 mlptrain.log[183212] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:45 hpcnode82 mlptrain.log[183212] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:46 hpcnode82 mlptrain.log[183205] INFO Running MLP MD
2024-03-22 04:50:46 hpcnode82 mlptrain.log[183205] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:46 hpcnode82 mlptrain.log[183205] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:47 hpcnode82 mlptrain.log[183214] INFO Running MLP MD
2024-03-22 04:50:47 hpcnode82 mlptrain.log[183214] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:47 hpcnode82 mlptrain.log[183214] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:47 hpcnode82 mlptrain.log[183206] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 04:50:48 hpcnode82 mlptrain.log[183212] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 04:50:50 hpcnode82 mlptrain.log[183205] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 04:50:50 hpcnode82 mlptrain.log[183214] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 04:50:53 hpcnode82 mlptrain.log[183211] INFO Running MLP MD
2024-03-22 04:50:53 hpcnode82 mlptrain.log[183211] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:53 hpcnode82 mlptrain.log[183211] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:50:57 hpcnode82 mlptrain.log[183211] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 04:50:59 hpcnode82 mlptrain.log[183208] INFO Running MLP MD
2024-03-22 04:50:59 hpcnode82 mlptrain.log[183208] INFO Using 1 core(s) for MLP MD
2024-03-22 04:50:59 hpcnode82 mlptrain.log[183208] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:51:02 hpcnode82 mlptrain.log[183208] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 04:51:12 hpcnode82 mlptrain.log[183207] INFO Running MLP MD
2024-03-22 04:51:12 hpcnode82 mlptrain.log[183207] INFO Using 1 core(s) for MLP MD
2024-03-22 04:51:12 hpcnode82 mlptrain.log[183207] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:51:15 hpcnode82 mlptrain.log[183206] INFO Running MLP MD
2024-03-22 04:51:15 hpcnode82 mlptrain.log[183206] INFO Using 1 core(s) for MLP MD
2024-03-22 04:51:15 hpcnode82 mlptrain.log[183206] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:51:15 hpcnode82 mlptrain.log[183207] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 04:51:16 hpcnode82 mlptrain.log[183212] INFO Running MLP MD
2024-03-22 04:51:16 hpcnode82 mlptrain.log[183212] INFO Using 1 core(s) for MLP MD
2024-03-22 04:51:16 hpcnode82 mlptrain.log[183212] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:51:17 hpcnode82 mlptrain.log[183205] INFO Running MLP MD
2024-03-22 04:51:17 hpcnode82 mlptrain.log[183205] INFO Using 1 core(s) for MLP MD
2024-03-22 04:51:17 hpcnode82 mlptrain.log[183205] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:51:17 hpcnode82 mlptrain.log[183214] INFO Running MLP MD
2024-03-22 04:51:17 hpcnode82 mlptrain.log[183214] INFO Using 1 core(s) for MLP MD
2024-03-22 04:51:17 hpcnode82 mlptrain.log[183214] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:51:18 hpcnode82 mlptrain.log[183206] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 04:51:18 hpcnode82 mlptrain.log[183212] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 04:51:20 hpcnode82 mlptrain.log[183205] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 04:51:20 hpcnode82 mlptrain.log[183214] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 04:51:25 hpcnode82 mlptrain.log[183211] INFO Running MLP MD
2024-03-22 04:51:25 hpcnode82 mlptrain.log[183211] INFO Using 1 core(s) for MLP MD
2024-03-22 04:51:25 hpcnode82 mlptrain.log[183211] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:51:28 hpcnode82 mlptrain.log[183211] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 04:51:38 hpcnode82 mlptrain.log[183208] INFO Running MLP MD
2024-03-22 04:51:38 hpcnode82 mlptrain.log[183208] INFO Using 1 core(s) for MLP MD
2024-03-22 04:51:38 hpcnode82 mlptrain.log[183208] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:51:41 hpcnode82 mlptrain.log[183208] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 04:51:51 hpcnode82 mlptrain.log[183207] INFO Running MLP MD
2024-03-22 04:51:51 hpcnode82 mlptrain.log[183207] INFO Using 1 core(s) for MLP MD
2024-03-22 04:51:51 hpcnode82 mlptrain.log[183207] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:51:54 hpcnode82 mlptrain.log[183207] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 04:51:55 hpcnode82 mlptrain.log[183206] INFO Running MLP MD
2024-03-22 04:51:55 hpcnode82 mlptrain.log[183206] INFO Using 1 core(s) for MLP MD
2024-03-22 04:51:55 hpcnode82 mlptrain.log[183206] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:51:55 hpcnode82 mlptrain.log[183205] INFO Running MLP MD
2024-03-22 04:51:55 hpcnode82 mlptrain.log[183205] INFO Using 1 core(s) for MLP MD
2024-03-22 04:51:55 hpcnode82 mlptrain.log[183205] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:51:56 hpcnode82 mlptrain.log[183214] INFO Running MLP MD
2024-03-22 04:51:56 hpcnode82 mlptrain.log[183214] INFO Using 1 core(s) for MLP MD
2024-03-22 04:51:56 hpcnode82 mlptrain.log[183214] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:51:58 hpcnode82 mlptrain.log[183206] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 04:51:59 hpcnode82 mlptrain.log[183205] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 04:51:59 hpcnode82 mlptrain.log[183214] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 04:52:00 hpcnode82 mlptrain.log[183212] INFO Running MLP MD
2024-03-22 04:52:00 hpcnode82 mlptrain.log[183212] INFO Using 1 core(s) for MLP MD
2024-03-22 04:52:00 hpcnode82 mlptrain.log[183212] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:52:03 hpcnode82 mlptrain.log[183212] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 04:52:07 hpcnode82 mlptrain.log[183211] INFO Running MLP MD
2024-03-22 04:52:07 hpcnode82 mlptrain.log[183211] INFO Using 1 core(s) for MLP MD
2024-03-22 04:52:07 hpcnode82 mlptrain.log[183211] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:52:10 hpcnode82 mlptrain.log[183211] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 04:52:32 hpcnode82 mlptrain.log[183208] INFO Running MLP MD
2024-03-22 04:52:32 hpcnode82 mlptrain.log[183208] INFO Using 1 core(s) for MLP MD
2024-03-22 04:52:32 hpcnode82 mlptrain.log[183208] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:52:35 hpcnode82 mlptrain.log[183208] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 04:52:46 hpcnode82 mlptrain.log[183207] INFO Running MLP MD
2024-03-22 04:52:46 hpcnode82 mlptrain.log[183207] INFO Using 1 core(s) for MLP MD
2024-03-22 04:52:46 hpcnode82 mlptrain.log[183207] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:52:46 hpcnode82 mlptrain.log[183205] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 04:52:49 hpcnode82 mlptrain.log[183207] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 04:52:49 hpcnode82 mlptrain.log[183214] INFO Running MLP MD
2024-03-22 04:52:49 hpcnode82 mlptrain.log[183214] INFO Using 1 core(s) for MLP MD
2024-03-22 04:52:49 hpcnode82 mlptrain.log[183214] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:52:51 hpcnode82 mlptrain.log[183206] INFO Running MLP MD
2024-03-22 04:52:51 hpcnode82 mlptrain.log[183206] INFO Using 1 core(s) for MLP MD
2024-03-22 04:52:51 hpcnode82 mlptrain.log[183206] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:52:52 hpcnode82 mlptrain.log[183214] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 04:52:52 hpcnode82 mlptrain.log[183212] INFO Running MLP MD
2024-03-22 04:52:52 hpcnode82 mlptrain.log[183212] INFO Using 1 core(s) for MLP MD
2024-03-22 04:52:52 hpcnode82 mlptrain.log[183212] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:52:53 hpcnode82 mlptrain.log[183206] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 04:52:54 hpcnode82 mlptrain.log[183205] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 04:52:54 hpcnode82 autode.log.log[183205] INFO Calculation is in the gas phase
2024-03-22 04:52:54 hpcnode82 autode.log.log[183205] INFO Running calculation tmp_orca
2024-03-22 04:52:54 hpcnode82 autode.log.log[183205] INFO Generating input file(s) for tmp_orca
2024-03-22 04:52:54 hpcnode82 autode.log.log[183205] INFO No calculations have been performed here yet
2024-03-22 04:52:54 hpcnode82 autode.log.log[183205] INFO Running tmp_orca.inp using orca
2024-03-22 04:52:54 hpcnode82 autode.log.log[183205] INFO Setting the availability of ORCA
2024-03-22 04:52:54 hpcnode82 autode.log.log[183205] INFO ORCA is available
2024-03-22 04:52:54 hpcnode82 autode.log.log[183205] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmppdvsvqem
2024-03-22 04:52:54 hpcnode82 autode.log.log[183205] INFO Copying ['tmp_orca.inp']
2024-03-22 04:52:54 hpcnode82 autode.log.log[183205] INFO Function   ...running
2024-03-22 04:52:56 hpcnode82 mlptrain.log[183212] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 04:53:01 hpcnode82 mlptrain.log[183211] INFO Running MLP MD
2024-03-22 04:53:01 hpcnode82 mlptrain.log[183211] INFO Using 1 core(s) for MLP MD
2024-03-22 04:53:01 hpcnode82 mlptrain.log[183211] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:53:04 hpcnode82 mlptrain.log[183211] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 04:53:38 hpcnode82 mlptrain.log[183208] INFO Running MLP MD
2024-03-22 04:53:38 hpcnode82 mlptrain.log[183208] INFO Using 1 core(s) for MLP MD
2024-03-22 04:53:38 hpcnode82 mlptrain.log[183208] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:53:41 hpcnode82 mlptrain.log[183208] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 04:53:50 hpcnode82 mlptrain.log[183207] INFO Running MLP MD
2024-03-22 04:53:50 hpcnode82 mlptrain.log[183207] INFO Using 1 core(s) for MLP MD
2024-03-22 04:53:50 hpcnode82 mlptrain.log[183207] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:53:53 hpcnode82 mlptrain.log[183207] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 04:53:56 hpcnode82 mlptrain.log[183214] INFO Running MLP MD
2024-03-22 04:53:56 hpcnode82 mlptrain.log[183214] INFO Using 1 core(s) for MLP MD
2024-03-22 04:53:56 hpcnode82 mlptrain.log[183214] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:53:58 hpcnode82 mlptrain.log[183214] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 04:53:59 hpcnode82 mlptrain.log[183206] INFO Running MLP MD
2024-03-22 04:53:59 hpcnode82 mlptrain.log[183206] INFO Using 1 core(s) for MLP MD
2024-03-22 04:53:59 hpcnode82 mlptrain.log[183206] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:54:01 hpcnode82 mlptrain.log[183206] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 04:54:03 hpcnode82 mlptrain.log[183212] INFO Running MLP MD
2024-03-22 04:54:03 hpcnode82 mlptrain.log[183212] INFO Using 1 core(s) for MLP MD
2024-03-22 04:54:03 hpcnode82 mlptrain.log[183212] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:54:04 hpcnode82 mlptrain.log[183211] INFO Running MLP MD
2024-03-22 04:54:04 hpcnode82 mlptrain.log[183211] INFO Using 1 core(s) for MLP MD
2024-03-22 04:54:04 hpcnode82 mlptrain.log[183211] INFO Initialising initial velocities for 300.0 K
2024-03-22 04:54:06 hpcnode82 mlptrain.log[183212] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 04:54:08 hpcnode82 mlptrain.log[183211] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 04:55:05 hpcnode82 mlptrain.log[183208] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 04:55:19 hpcnode82 mlptrain.log[183214] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 04:55:23 hpcnode82 mlptrain.log[183207] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 04:55:32 hpcnode82 mlptrain.log[183211] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 04:55:33 hpcnode82 mlptrain.log[183206] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 04:55:34 hpcnode82 mlptrain.log[183212] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 05:30:23 hpcnode82 autode.log.log[183205] INFO            ...done
2024-03-22 05:30:23 hpcnode82 autode.log.log[183205] INFO Copying back tmp_orca.inp
2024-03-22 05:30:23 hpcnode82 autode.log.log[183205] INFO Copying back tmp_orca.out
2024-03-22 05:30:23 hpcnode82 autode.log.log[183205] INFO Copying back tmp_orca.xyz
2024-03-22 05:30:23 hpcnode82 autode.log.log[183205] INFO Removing temporary directory
2024-03-22 05:30:23 hpcnode82 autode.log.log[183205] INFO Keeping input files
2024-03-22 05:30:23 hpcnode82 autode.log.log[183205] INFO Setting output file lines
2024-03-22 05:30:23 hpcnode82 autode.log.log[183205] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 05:30:23 hpcnode82 autode.log.log[183205] INFO Getting gradients from tmp_orca.out
2024-03-22 05:30:23 hpcnode82 autode.log.log[183205] INFO Getting energy from tmp_orca.out
2024-03-22 05:30:23 hpcnode82 autode.log.log[183205] INFO Checking for tmp_orca.out normal termination
2024-03-22 05:30:23 hpcnode82 autode.log.log[183205] INFO orca terminated normally
2024-03-22 05:30:23 hpcnode82 autode.log.log[183205] INFO Getting atomic charges from tmp_orca.out
2024-03-22 05:41:37 hpcnode82 autode.log.log[183210] INFO            ...done
2024-03-22 05:41:37 hpcnode82 autode.log.log[183210] INFO Copying back tmp_orca.inp
2024-03-22 05:41:37 hpcnode82 autode.log.log[183210] INFO Copying back tmp_orca.out
2024-03-22 05:41:37 hpcnode82 autode.log.log[183210] INFO Copying back tmp_orca.xyz
2024-03-22 05:41:37 hpcnode82 autode.log.log[183210] INFO Removing temporary directory
2024-03-22 05:41:37 hpcnode82 autode.log.log[183210] INFO Keeping input files
2024-03-22 05:41:37 hpcnode82 autode.log.log[183210] INFO Setting output file lines
2024-03-22 05:41:37 hpcnode82 autode.log.log[183210] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 05:41:37 hpcnode82 autode.log.log[183210] INFO Getting gradients from tmp_orca.out
2024-03-22 05:41:37 hpcnode82 autode.log.log[183210] INFO Getting energy from tmp_orca.out
2024-03-22 05:41:37 hpcnode82 autode.log.log[183210] INFO Checking for tmp_orca.out normal termination
2024-03-22 05:41:37 hpcnode82 autode.log.log[183210] INFO orca terminated normally
2024-03-22 05:41:37 hpcnode82 autode.log.log[183210] INFO Getting atomic charges from tmp_orca.out
2024-03-22 05:42:41 hpcnode82 autode.log.log[183209] INFO            ...done
2024-03-22 05:42:41 hpcnode82 autode.log.log[183209] INFO Copying back tmp_orca.inp
2024-03-22 05:42:41 hpcnode82 autode.log.log[183209] INFO Copying back tmp_orca.out
2024-03-22 05:42:41 hpcnode82 autode.log.log[183209] INFO Copying back tmp_orca.xyz
2024-03-22 05:42:41 hpcnode82 autode.log.log[183209] INFO Removing temporary directory
2024-03-22 05:42:41 hpcnode82 autode.log.log[183209] INFO Keeping input files
2024-03-22 05:42:41 hpcnode82 autode.log.log[183209] INFO Setting output file lines
2024-03-22 05:42:41 hpcnode82 autode.log.log[183209] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 05:42:41 hpcnode82 autode.log.log[183209] INFO Getting gradients from tmp_orca.out
2024-03-22 05:42:41 hpcnode82 autode.log.log[183209] INFO Getting energy from tmp_orca.out
2024-03-22 05:42:41 hpcnode82 autode.log.log[183209] INFO Checking for tmp_orca.out normal termination
2024-03-22 05:42:41 hpcnode82 autode.log.log[183209] INFO orca terminated normally
2024-03-22 05:42:41 hpcnode82 autode.log.log[183209] INFO Getting atomic charges from tmp_orca.out
2024-03-22 05:45:04 hpcnode82 autode.log.log[183213] INFO            ...done
2024-03-22 05:45:04 hpcnode82 autode.log.log[183213] INFO Copying back tmp_orca.inp
2024-03-22 05:45:04 hpcnode82 autode.log.log[183213] INFO Copying back tmp_orca.out
2024-03-22 05:45:04 hpcnode82 autode.log.log[183213] INFO Copying back tmp_orca.xyz
2024-03-22 05:45:04 hpcnode82 autode.log.log[183213] INFO Removing temporary directory
2024-03-22 05:45:04 hpcnode82 autode.log.log[183213] INFO Keeping input files
2024-03-22 05:45:04 hpcnode82 autode.log.log[183213] INFO Setting output file lines
2024-03-22 05:45:04 hpcnode82 autode.log.log[183213] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 05:45:04 hpcnode82 autode.log.log[183213] INFO Getting gradients from tmp_orca.out
2024-03-22 05:45:04 hpcnode82 autode.log.log[183213] INFO Getting energy from tmp_orca.out
2024-03-22 05:45:04 hpcnode82 autode.log.log[183213] INFO Checking for tmp_orca.out normal termination
2024-03-22 05:45:04 hpcnode82 autode.log.log[183213] INFO orca terminated normally
2024-03-22 05:45:04 hpcnode82 autode.log.log[183213] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-22 05:45:05 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-22 05:45:05 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-22 05:45:05 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-22 05:45:05 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-22 05:45:05 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *127* training data
2024-03-22 05:49:07 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 4.0 m
2024-03-22 05:49:07 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188750] INFO Running an extra 1600.0 fs of MD
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188750] INFO Running MLP MD
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188750] INFO Using 1 core(s) for MLP MD
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188750] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188748] INFO Running an extra 1600.0 fs of MD
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188748] INFO Running MLP MD
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188748] INFO Using 1 core(s) for MLP MD
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188748] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188749] INFO Running an extra 1600.0 fs of MD
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188749] INFO Running MLP MD
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188749] INFO Using 1 core(s) for MLP MD
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188749] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188754] INFO Running an extra 1600.0 fs of MD
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188754] INFO Running MLP MD
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188754] INFO Using 1 core(s) for MLP MD
2024-03-22 05:49:11 hpcnode82 mlptrain.log[188754] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:49:12 hpcnode82 mlptrain.log[188752] INFO Running an extra 1600.0 fs of MD
2024-03-22 05:49:12 hpcnode82 mlptrain.log[188752] INFO Running MLP MD
2024-03-22 05:49:12 hpcnode82 mlptrain.log[188752] INFO Using 1 core(s) for MLP MD
2024-03-22 05:49:12 hpcnode82 mlptrain.log[188752] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:49:13 hpcnode82 mlptrain.log[188746] INFO Running an extra 1600.0 fs of MD
2024-03-22 05:49:13 hpcnode82 mlptrain.log[188746] INFO Running MLP MD
2024-03-22 05:49:13 hpcnode82 mlptrain.log[188746] INFO Using 1 core(s) for MLP MD
2024-03-22 05:49:13 hpcnode82 mlptrain.log[188746] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:49:14 hpcnode82 mlptrain.log[188745] INFO Running an extra 1600.0 fs of MD
2024-03-22 05:49:14 hpcnode82 mlptrain.log[188745] INFO Running MLP MD
2024-03-22 05:49:14 hpcnode82 mlptrain.log[188745] INFO Using 1 core(s) for MLP MD
2024-03-22 05:49:14 hpcnode82 mlptrain.log[188745] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:49:15 hpcnode82 mlptrain.log[188753] INFO Running an extra 1600.0 fs of MD
2024-03-22 05:49:15 hpcnode82 mlptrain.log[188753] INFO Running MLP MD
2024-03-22 05:49:15 hpcnode82 mlptrain.log[188753] INFO Using 1 core(s) for MLP MD
2024-03-22 05:49:15 hpcnode82 mlptrain.log[188753] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:49:16 hpcnode82 mlptrain.log[188747] INFO Running an extra 1600.0 fs of MD
2024-03-22 05:49:16 hpcnode82 mlptrain.log[188747] INFO Running MLP MD
2024-03-22 05:49:16 hpcnode82 mlptrain.log[188747] INFO Using 1 core(s) for MLP MD
2024-03-22 05:49:16 hpcnode82 mlptrain.log[188747] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:49:17 hpcnode82 mlptrain.log[188751] INFO Running an extra 1600.0 fs of MD
2024-03-22 05:49:17 hpcnode82 mlptrain.log[188751] INFO Running MLP MD
2024-03-22 05:49:17 hpcnode82 mlptrain.log[188751] INFO Using 1 core(s) for MLP MD
2024-03-22 05:49:17 hpcnode82 mlptrain.log[188751] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-22 05:52:46 hpcnode82 mlptrain.log[188754] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 05:52:46 hpcnode82 mlptrain.log[188749] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 05:52:47 hpcnode82 mlptrain.log[188750] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 05:52:49 hpcnode82 mlptrain.log[188745] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 05:52:49 hpcnode82 mlptrain.log[188753] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 05:52:51 hpcnode82 mlptrain.log[188751] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 05:52:51 hpcnode82 mlptrain.log[188747] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 05:52:52 hpcnode82 mlptrain.log[188748] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 05:52:53 hpcnode82 mlptrain.log[188752] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 05:52:55 hpcnode82 mlptrain.log[188746] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 05:54:29 hpcnode82 mlptrain.log[188746] INFO Running MLP MD
2024-03-22 05:54:29 hpcnode82 mlptrain.log[188746] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:29 hpcnode82 mlptrain.log[188746] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:32 hpcnode82 mlptrain.log[188748] INFO Running MLP MD
2024-03-22 05:54:32 hpcnode82 mlptrain.log[188748] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:32 hpcnode82 mlptrain.log[188748] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:33 hpcnode82 mlptrain.log[188746] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 05:54:34 hpcnode82 mlptrain.log[188746] INFO Running MLP MD
2024-03-22 05:54:34 hpcnode82 mlptrain.log[188746] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:34 hpcnode82 mlptrain.log[188746] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:35 hpcnode82 mlptrain.log[188753] INFO Running MLP MD
2024-03-22 05:54:35 hpcnode82 mlptrain.log[188753] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:35 hpcnode82 mlptrain.log[188753] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:35 hpcnode82 mlptrain.log[188749] INFO Running MLP MD
2024-03-22 05:54:35 hpcnode82 mlptrain.log[188749] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:35 hpcnode82 mlptrain.log[188749] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:36 hpcnode82 mlptrain.log[188748] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 05:54:37 hpcnode82 mlptrain.log[188746] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 05:54:37 hpcnode82 mlptrain.log[188748] INFO Running MLP MD
2024-03-22 05:54:37 hpcnode82 mlptrain.log[188748] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:37 hpcnode82 mlptrain.log[188748] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:38 hpcnode82 mlptrain.log[188749] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 05:54:38 hpcnode82 mlptrain.log[188753] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 05:54:39 hpcnode82 mlptrain.log[188750] INFO Running MLP MD
2024-03-22 05:54:39 hpcnode82 mlptrain.log[188750] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:39 hpcnode82 mlptrain.log[188750] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:39 hpcnode82 mlptrain.log[188746] INFO Running MLP MD
2024-03-22 05:54:39 hpcnode82 mlptrain.log[188746] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:39 hpcnode82 mlptrain.log[188746] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:40 hpcnode82 mlptrain.log[188749] INFO Running MLP MD
2024-03-22 05:54:40 hpcnode82 mlptrain.log[188749] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:40 hpcnode82 mlptrain.log[188749] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:40 hpcnode82 mlptrain.log[188753] INFO Running MLP MD
2024-03-22 05:54:40 hpcnode82 mlptrain.log[188753] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:40 hpcnode82 mlptrain.log[188753] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:40 hpcnode82 mlptrain.log[188748] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 05:54:42 hpcnode82 mlptrain.log[188754] INFO Running MLP MD
2024-03-22 05:54:42 hpcnode82 mlptrain.log[188754] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:42 hpcnode82 mlptrain.log[188754] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:42 hpcnode82 mlptrain.log[188750] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 05:54:42 hpcnode82 mlptrain.log[188749] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 05:54:43 hpcnode82 mlptrain.log[188748] INFO Running MLP MD
2024-03-22 05:54:43 hpcnode82 mlptrain.log[188748] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:43 hpcnode82 mlptrain.log[188748] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:43 hpcnode82 mlptrain.log[188753] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 05:54:43 hpcnode82 mlptrain.log[188746] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 05:54:43 hpcnode82 mlptrain.log[188745] INFO Running MLP MD
2024-03-22 05:54:43 hpcnode82 mlptrain.log[188745] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:43 hpcnode82 mlptrain.log[188745] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:43 hpcnode82 mlptrain.log[188750] INFO Running MLP MD
2024-03-22 05:54:43 hpcnode82 mlptrain.log[188750] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:43 hpcnode82 mlptrain.log[188750] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:45 hpcnode82 mlptrain.log[188749] INFO Running MLP MD
2024-03-22 05:54:45 hpcnode82 mlptrain.log[188749] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:45 hpcnode82 mlptrain.log[188749] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:45 hpcnode82 mlptrain.log[188754] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 05:54:45 hpcnode82 mlptrain.log[188747] INFO Running MLP MD
2024-03-22 05:54:45 hpcnode82 mlptrain.log[188747] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:45 hpcnode82 mlptrain.log[188747] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:45 hpcnode82 mlptrain.log[188753] INFO Running MLP MD
2024-03-22 05:54:45 hpcnode82 mlptrain.log[188753] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:45 hpcnode82 mlptrain.log[188753] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:46 hpcnode82 mlptrain.log[188751] INFO Running MLP MD
2024-03-22 05:54:46 hpcnode82 mlptrain.log[188748] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 05:54:46 hpcnode82 mlptrain.log[188751] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:46 hpcnode82 mlptrain.log[188751] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:46 hpcnode82 mlptrain.log[188745] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 05:54:46 hpcnode82 mlptrain.log[188754] INFO Running MLP MD
2024-03-22 05:54:46 hpcnode82 mlptrain.log[188754] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:46 hpcnode82 mlptrain.log[188754] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:46 hpcnode82 mlptrain.log[188750] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 05:54:47 hpcnode82 mlptrain.log[188745] INFO Running MLP MD
2024-03-22 05:54:47 hpcnode82 mlptrain.log[188745] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:47 hpcnode82 mlptrain.log[188745] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:48 hpcnode82 mlptrain.log[188749] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 05:54:49 hpcnode82 mlptrain.log[188747] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 05:54:49 hpcnode82 mlptrain.log[188746] INFO Running MLP MD
2024-03-22 05:54:49 hpcnode82 mlptrain.log[188746] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:49 hpcnode82 mlptrain.log[188746] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:49 hpcnode82 mlptrain.log[188751] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 05:54:49 hpcnode82 mlptrain.log[188750] INFO Running MLP MD
2024-03-22 05:54:49 hpcnode82 mlptrain.log[188750] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:49 hpcnode82 mlptrain.log[188750] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:49 hpcnode82 mlptrain.log[188754] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 05:54:49 hpcnode82 mlptrain.log[188753] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 05:54:50 hpcnode82 mlptrain.log[188747] INFO Running MLP MD
2024-03-22 05:54:50 hpcnode82 mlptrain.log[188747] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:50 hpcnode82 mlptrain.log[188747] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:50 hpcnode82 mlptrain.log[188745] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 05:54:50 hpcnode82 mlptrain.log[188751] INFO Running MLP MD
2024-03-22 05:54:50 hpcnode82 mlptrain.log[188751] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:50 hpcnode82 mlptrain.log[188751] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:52 hpcnode82 mlptrain.log[188754] INFO Running MLP MD
2024-03-22 05:54:52 hpcnode82 mlptrain.log[188754] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:52 hpcnode82 mlptrain.log[188754] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:52 hpcnode82 mlptrain.log[188746] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 05:54:52 hpcnode82 mlptrain.log[188748] INFO Running MLP MD
2024-03-22 05:54:52 hpcnode82 mlptrain.log[188748] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:52 hpcnode82 mlptrain.log[188748] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:52 hpcnode82 mlptrain.log[188750] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 05:54:52 hpcnode82 mlptrain.log[188752] INFO Running MLP MD
2024-03-22 05:54:52 hpcnode82 mlptrain.log[188752] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:52 hpcnode82 mlptrain.log[188752] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:53 hpcnode82 mlptrain.log[188745] INFO Running MLP MD
2024-03-22 05:54:53 hpcnode82 mlptrain.log[188745] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:53 hpcnode82 mlptrain.log[188745] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:53 hpcnode82 mlptrain.log[188747] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 05:54:53 hpcnode82 mlptrain.log[188751] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 05:54:54 hpcnode82 mlptrain.log[188749] INFO Running MLP MD
2024-03-22 05:54:54 hpcnode82 mlptrain.log[188749] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:54 hpcnode82 mlptrain.log[188749] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:55 hpcnode82 mlptrain.log[188754] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 05:54:55 hpcnode82 mlptrain.log[188753] INFO Running MLP MD
2024-03-22 05:54:55 hpcnode82 mlptrain.log[188753] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:55 hpcnode82 mlptrain.log[188753] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:55 hpcnode82 mlptrain.log[188747] INFO Running MLP MD
2024-03-22 05:54:55 hpcnode82 mlptrain.log[188747] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:55 hpcnode82 mlptrain.log[188747] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:55 hpcnode82 mlptrain.log[188748] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 05:54:55 hpcnode82 mlptrain.log[188752] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 05:54:56 hpcnode82 mlptrain.log[188745] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 05:54:56 hpcnode82 mlptrain.log[188751] INFO Running MLP MD
2024-03-22 05:54:56 hpcnode82 mlptrain.log[188751] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:56 hpcnode82 mlptrain.log[188751] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:57 hpcnode82 mlptrain.log[188749] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 05:54:57 hpcnode82 mlptrain.log[188752] INFO Running MLP MD
2024-03-22 05:54:57 hpcnode82 mlptrain.log[188752] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:57 hpcnode82 mlptrain.log[188752] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:58 hpcnode82 mlptrain.log[188750] INFO Running MLP MD
2024-03-22 05:54:58 hpcnode82 mlptrain.log[188750] INFO Using 1 core(s) for MLP MD
2024-03-22 05:54:58 hpcnode82 mlptrain.log[188750] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:54:58 hpcnode82 mlptrain.log[188753] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 05:54:59 hpcnode82 mlptrain.log[188751] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 05:54:59 hpcnode82 mlptrain.log[188747] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 05:55:00 hpcnode82 mlptrain.log[188752] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 05:55:01 hpcnode82 mlptrain.log[188754] INFO Running MLP MD
2024-03-22 05:55:01 hpcnode82 mlptrain.log[188754] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:01 hpcnode82 mlptrain.log[188754] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:01 hpcnode82 mlptrain.log[188750] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 05:55:02 hpcnode82 mlptrain.log[188745] INFO Running MLP MD
2024-03-22 05:55:02 hpcnode82 mlptrain.log[188745] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:02 hpcnode82 mlptrain.log[188745] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:02 hpcnode82 mlptrain.log[188752] INFO Running MLP MD
2024-03-22 05:55:02 hpcnode82 mlptrain.log[188752] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:02 hpcnode82 mlptrain.log[188752] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:04 hpcnode82 mlptrain.log[188754] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 05:55:05 hpcnode82 mlptrain.log[188746] INFO Running MLP MD
2024-03-22 05:55:05 hpcnode82 mlptrain.log[188746] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:05 hpcnode82 mlptrain.log[188746] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:05 hpcnode82 mlptrain.log[188745] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 05:55:05 hpcnode82 mlptrain.log[188751] INFO Running MLP MD
2024-03-22 05:55:05 hpcnode82 mlptrain.log[188751] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:05 hpcnode82 mlptrain.log[188751] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:05 hpcnode82 mlptrain.log[188747] INFO Running MLP MD
2024-03-22 05:55:05 hpcnode82 mlptrain.log[188747] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:05 hpcnode82 mlptrain.log[188747] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:06 hpcnode82 mlptrain.log[188752] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 05:55:08 hpcnode82 mlptrain.log[188746] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 05:55:08 hpcnode82 mlptrain.log[188748] INFO Running MLP MD
2024-03-22 05:55:08 hpcnode82 mlptrain.log[188748] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:08 hpcnode82 mlptrain.log[188748] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:08 hpcnode82 mlptrain.log[188751] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 05:55:09 hpcnode82 mlptrain.log[188747] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 05:55:09 hpcnode82 mlptrain.log[188749] INFO Running MLP MD
2024-03-22 05:55:09 hpcnode82 mlptrain.log[188749] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:09 hpcnode82 mlptrain.log[188749] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:11 hpcnode82 mlptrain.log[188748] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 05:55:11 hpcnode82 mlptrain.log[188753] INFO Running MLP MD
2024-03-22 05:55:11 hpcnode82 mlptrain.log[188753] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:11 hpcnode82 mlptrain.log[188753] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:12 hpcnode82 mlptrain.log[188752] INFO Running MLP MD
2024-03-22 05:55:12 hpcnode82 mlptrain.log[188752] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:12 hpcnode82 mlptrain.log[188752] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:13 hpcnode82 mlptrain.log[188749] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 05:55:13 hpcnode82 mlptrain.log[188750] INFO Running MLP MD
2024-03-22 05:55:13 hpcnode82 mlptrain.log[188750] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:13 hpcnode82 mlptrain.log[188750] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:14 hpcnode82 mlptrain.log[188753] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 05:55:15 hpcnode82 mlptrain.log[188752] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 05:55:16 hpcnode82 mlptrain.log[188750] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 05:55:16 hpcnode82 mlptrain.log[188754] INFO Running MLP MD
2024-03-22 05:55:16 hpcnode82 mlptrain.log[188754] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:16 hpcnode82 mlptrain.log[188754] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:17 hpcnode82 mlptrain.log[188745] INFO Running MLP MD
2024-03-22 05:55:17 hpcnode82 mlptrain.log[188745] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:17 hpcnode82 mlptrain.log[188745] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:19 hpcnode82 mlptrain.log[188745] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 05:55:20 hpcnode82 mlptrain.log[188754] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 05:55:21 hpcnode82 mlptrain.log[188751] INFO Running MLP MD
2024-03-22 05:55:21 hpcnode82 mlptrain.log[188751] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:21 hpcnode82 mlptrain.log[188751] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:21 hpcnode82 mlptrain.log[188747] INFO Running MLP MD
2024-03-22 05:55:21 hpcnode82 mlptrain.log[188747] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:21 hpcnode82 mlptrain.log[188747] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:23 hpcnode82 mlptrain.log[188751] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 05:55:24 hpcnode82 mlptrain.log[188746] INFO Running MLP MD
2024-03-22 05:55:24 hpcnode82 mlptrain.log[188746] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:24 hpcnode82 mlptrain.log[188746] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:25 hpcnode82 mlptrain.log[188747] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 05:55:27 hpcnode82 mlptrain.log[188746] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 05:55:27 hpcnode82 mlptrain.log[188748] INFO Running MLP MD
2024-03-22 05:55:28 hpcnode82 mlptrain.log[188748] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:28 hpcnode82 mlptrain.log[188748] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:28 hpcnode82 mlptrain.log[188752] INFO Running MLP MD
2024-03-22 05:55:28 hpcnode82 mlptrain.log[188752] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:28 hpcnode82 mlptrain.log[188752] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:28 hpcnode82 mlptrain.log[188749] INFO Running MLP MD
2024-03-22 05:55:28 hpcnode82 mlptrain.log[188749] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:28 hpcnode82 mlptrain.log[188749] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:31 hpcnode82 mlptrain.log[188752] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 05:55:31 hpcnode82 mlptrain.log[188748] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 05:55:31 hpcnode82 mlptrain.log[188753] INFO Running MLP MD
2024-03-22 05:55:31 hpcnode82 mlptrain.log[188753] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:31 hpcnode82 mlptrain.log[188753] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:31 hpcnode82 mlptrain.log[188749] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 05:55:32 hpcnode82 mlptrain.log[188750] INFO Running MLP MD
2024-03-22 05:55:32 hpcnode82 mlptrain.log[188750] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:32 hpcnode82 mlptrain.log[188750] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:34 hpcnode82 mlptrain.log[188753] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 05:55:35 hpcnode82 mlptrain.log[188750] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 05:55:35 hpcnode82 mlptrain.log[188745] INFO Running MLP MD
2024-03-22 05:55:35 hpcnode82 mlptrain.log[188745] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:35 hpcnode82 mlptrain.log[188745] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:36 hpcnode82 mlptrain.log[188754] INFO Running MLP MD
2024-03-22 05:55:36 hpcnode82 mlptrain.log[188754] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:36 hpcnode82 mlptrain.log[188754] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:38 hpcnode82 mlptrain.log[188745] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 05:55:39 hpcnode82 mlptrain.log[188754] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 05:55:40 hpcnode82 mlptrain.log[188751] INFO Running MLP MD
2024-03-22 05:55:40 hpcnode82 mlptrain.log[188751] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:40 hpcnode82 mlptrain.log[188751] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:41 hpcnode82 mlptrain.log[188747] INFO Running MLP MD
2024-03-22 05:55:41 hpcnode82 mlptrain.log[188747] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:41 hpcnode82 mlptrain.log[188747] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:43 hpcnode82 mlptrain.log[188751] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 05:55:44 hpcnode82 mlptrain.log[188747] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 05:55:47 hpcnode82 mlptrain.log[188752] INFO Running MLP MD
2024-03-22 05:55:47 hpcnode82 mlptrain.log[188752] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:47 hpcnode82 mlptrain.log[188752] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:48 hpcnode82 mlptrain.log[188746] INFO Running MLP MD
2024-03-22 05:55:48 hpcnode82 mlptrain.log[188746] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:48 hpcnode82 mlptrain.log[188746] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:50 hpcnode82 mlptrain.log[188746] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 05:55:51 hpcnode82 mlptrain.log[188752] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 05:55:52 hpcnode82 mlptrain.log[188749] INFO Running MLP MD
2024-03-22 05:55:52 hpcnode82 mlptrain.log[188749] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:52 hpcnode82 mlptrain.log[188749] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:52 hpcnode82 mlptrain.log[188748] INFO Running MLP MD
2024-03-22 05:55:52 hpcnode82 mlptrain.log[188748] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:52 hpcnode82 mlptrain.log[188748] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:55 hpcnode82 mlptrain.log[188750] INFO Running MLP MD
2024-03-22 05:55:55 hpcnode82 mlptrain.log[188750] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:55 hpcnode82 mlptrain.log[188750] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:55 hpcnode82 mlptrain.log[188749] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 05:55:55 hpcnode82 mlptrain.log[188753] INFO Running MLP MD
2024-03-22 05:55:55 hpcnode82 mlptrain.log[188753] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:55 hpcnode82 mlptrain.log[188753] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:55:55 hpcnode82 mlptrain.log[188748] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 05:55:58 hpcnode82 mlptrain.log[188750] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 05:55:59 hpcnode82 mlptrain.log[188753] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 05:55:59 hpcnode82 mlptrain.log[188745] INFO Running MLP MD
2024-03-22 05:55:59 hpcnode82 mlptrain.log[188745] INFO Using 1 core(s) for MLP MD
2024-03-22 05:55:59 hpcnode82 mlptrain.log[188745] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:56:00 hpcnode82 mlptrain.log[188754] INFO Running MLP MD
2024-03-22 05:56:00 hpcnode82 mlptrain.log[188754] INFO Using 1 core(s) for MLP MD
2024-03-22 05:56:00 hpcnode82 mlptrain.log[188754] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:56:02 hpcnode82 mlptrain.log[188745] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 05:56:04 hpcnode82 mlptrain.log[188754] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 05:56:04 hpcnode82 mlptrain.log[188751] INFO Running MLP MD
2024-03-22 05:56:04 hpcnode82 mlptrain.log[188751] INFO Using 1 core(s) for MLP MD
2024-03-22 05:56:04 hpcnode82 mlptrain.log[188751] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:56:05 hpcnode82 mlptrain.log[188747] INFO Running MLP MD
2024-03-22 05:56:05 hpcnode82 mlptrain.log[188747] INFO Using 1 core(s) for MLP MD
2024-03-22 05:56:05 hpcnode82 mlptrain.log[188747] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:56:07 hpcnode82 mlptrain.log[188751] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 05:56:08 hpcnode82 mlptrain.log[188747] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 05:56:12 hpcnode82 mlptrain.log[188752] INFO Running MLP MD
2024-03-22 05:56:12 hpcnode82 mlptrain.log[188752] INFO Using 1 core(s) for MLP MD
2024-03-22 05:56:12 hpcnode82 mlptrain.log[188752] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:56:16 hpcnode82 mlptrain.log[188752] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 05:56:19 hpcnode82 mlptrain.log[188746] INFO Running MLP MD
2024-03-22 05:56:19 hpcnode82 mlptrain.log[188746] INFO Using 1 core(s) for MLP MD
2024-03-22 05:56:19 hpcnode82 mlptrain.log[188746] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:56:22 hpcnode82 mlptrain.log[188749] INFO Running MLP MD
2024-03-22 05:56:22 hpcnode82 mlptrain.log[188749] INFO Using 1 core(s) for MLP MD
2024-03-22 05:56:22 hpcnode82 mlptrain.log[188749] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:56:22 hpcnode82 mlptrain.log[188746] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 05:56:23 hpcnode82 mlptrain.log[188748] INFO Running MLP MD
2024-03-22 05:56:23 hpcnode82 mlptrain.log[188748] INFO Using 1 core(s) for MLP MD
2024-03-22 05:56:23 hpcnode82 mlptrain.log[188748] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:56:25 hpcnode82 mlptrain.log[188749] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 05:56:26 hpcnode82 mlptrain.log[188750] INFO Running MLP MD
2024-03-22 05:56:26 hpcnode82 mlptrain.log[188750] INFO Using 1 core(s) for MLP MD
2024-03-22 05:56:26 hpcnode82 mlptrain.log[188750] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:56:26 hpcnode82 mlptrain.log[188748] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 05:56:27 hpcnode82 mlptrain.log[188753] INFO Running MLP MD
2024-03-22 05:56:27 hpcnode82 mlptrain.log[188753] INFO Using 1 core(s) for MLP MD
2024-03-22 05:56:27 hpcnode82 mlptrain.log[188753] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:56:29 hpcnode82 mlptrain.log[188750] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 05:56:30 hpcnode82 mlptrain.log[188753] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 05:56:30 hpcnode82 mlptrain.log[188745] INFO Running MLP MD
2024-03-22 05:56:30 hpcnode82 mlptrain.log[188745] INFO Using 1 core(s) for MLP MD
2024-03-22 05:56:30 hpcnode82 mlptrain.log[188745] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:56:31 hpcnode82 mlptrain.log[188754] INFO Running MLP MD
2024-03-22 05:56:31 hpcnode82 mlptrain.log[188754] INFO Using 1 core(s) for MLP MD
2024-03-22 05:56:31 hpcnode82 mlptrain.log[188754] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:56:34 hpcnode82 mlptrain.log[188745] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 05:56:34 hpcnode82 mlptrain.log[188754] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 05:56:35 hpcnode82 mlptrain.log[188751] INFO Running MLP MD
2024-03-22 05:56:35 hpcnode82 mlptrain.log[188751] INFO Using 1 core(s) for MLP MD
2024-03-22 05:56:35 hpcnode82 mlptrain.log[188751] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:56:37 hpcnode82 mlptrain.log[188747] INFO Running MLP MD
2024-03-22 05:56:37 hpcnode82 mlptrain.log[188747] INFO Using 1 core(s) for MLP MD
2024-03-22 05:56:37 hpcnode82 mlptrain.log[188747] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:56:38 hpcnode82 mlptrain.log[188751] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 05:56:41 hpcnode82 mlptrain.log[188747] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 05:56:45 hpcnode82 mlptrain.log[188752] INFO Running MLP MD
2024-03-22 05:56:45 hpcnode82 mlptrain.log[188752] INFO Using 1 core(s) for MLP MD
2024-03-22 05:56:45 hpcnode82 mlptrain.log[188752] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:56:48 hpcnode82 mlptrain.log[188752] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 05:56:58 hpcnode82 mlptrain.log[188746] INFO Running MLP MD
2024-03-22 05:56:58 hpcnode82 mlptrain.log[188746] INFO Using 1 core(s) for MLP MD
2024-03-22 05:56:58 hpcnode82 mlptrain.log[188746] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:57:00 hpcnode82 mlptrain.log[188749] INFO Running MLP MD
2024-03-22 05:57:00 hpcnode82 mlptrain.log[188749] INFO Using 1 core(s) for MLP MD
2024-03-22 05:57:00 hpcnode82 mlptrain.log[188749] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:57:01 hpcnode82 mlptrain.log[188746] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 05:57:02 hpcnode82 mlptrain.log[188748] INFO Running MLP MD
2024-03-22 05:57:02 hpcnode82 mlptrain.log[188748] INFO Using 1 core(s) for MLP MD
2024-03-22 05:57:02 hpcnode82 mlptrain.log[188748] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:57:03 hpcnode82 mlptrain.log[188749] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 05:57:04 hpcnode82 mlptrain.log[188750] INFO Running MLP MD
2024-03-22 05:57:04 hpcnode82 mlptrain.log[188750] INFO Using 1 core(s) for MLP MD
2024-03-22 05:57:04 hpcnode82 mlptrain.log[188750] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:57:05 hpcnode82 mlptrain.log[188748] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 05:57:07 hpcnode82 mlptrain.log[188753] INFO Running MLP MD
2024-03-22 05:57:07 hpcnode82 mlptrain.log[188753] INFO Using 1 core(s) for MLP MD
2024-03-22 05:57:07 hpcnode82 mlptrain.log[188753] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:57:07 hpcnode82 mlptrain.log[188750] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 05:57:09 hpcnode82 mlptrain.log[188745] INFO Running MLP MD
2024-03-22 05:57:09 hpcnode82 mlptrain.log[188745] INFO Using 1 core(s) for MLP MD
2024-03-22 05:57:09 hpcnode82 mlptrain.log[188745] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:57:10 hpcnode82 mlptrain.log[188753] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 05:57:13 hpcnode82 mlptrain.log[188745] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 05:57:13 hpcnode82 mlptrain.log[188754] INFO Running MLP MD
2024-03-22 05:57:13 hpcnode82 mlptrain.log[188754] INFO Using 1 core(s) for MLP MD
2024-03-22 05:57:13 hpcnode82 mlptrain.log[188754] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:57:14 hpcnode82 mlptrain.log[188751] INFO Running MLP MD
2024-03-22 05:57:14 hpcnode82 mlptrain.log[188751] INFO Using 1 core(s) for MLP MD
2024-03-22 05:57:14 hpcnode82 mlptrain.log[188751] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:57:16 hpcnode82 mlptrain.log[188754] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 05:57:17 hpcnode82 mlptrain.log[188751] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 05:57:19 hpcnode82 mlptrain.log[188747] INFO Running MLP MD
2024-03-22 05:57:19 hpcnode82 mlptrain.log[188747] INFO Using 1 core(s) for MLP MD
2024-03-22 05:57:19 hpcnode82 mlptrain.log[188747] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:57:22 hpcnode82 mlptrain.log[188747] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 05:57:24 hpcnode82 mlptrain.log[188752] INFO Running MLP MD
2024-03-22 05:57:24 hpcnode82 mlptrain.log[188752] INFO Using 1 core(s) for MLP MD
2024-03-22 05:57:24 hpcnode82 mlptrain.log[188752] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:57:27 hpcnode82 mlptrain.log[188752] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 05:57:51 hpcnode82 mlptrain.log[188746] INFO Running MLP MD
2024-03-22 05:57:51 hpcnode82 mlptrain.log[188746] INFO Using 1 core(s) for MLP MD
2024-03-22 05:57:51 hpcnode82 mlptrain.log[188746] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:57:53 hpcnode82 mlptrain.log[188748] INFO Running MLP MD
2024-03-22 05:57:53 hpcnode82 mlptrain.log[188748] INFO Using 1 core(s) for MLP MD
2024-03-22 05:57:53 hpcnode82 mlptrain.log[188748] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:57:53 hpcnode82 mlptrain.log[188749] INFO Running MLP MD
2024-03-22 05:57:53 hpcnode82 mlptrain.log[188749] INFO Using 1 core(s) for MLP MD
2024-03-22 05:57:53 hpcnode82 mlptrain.log[188749] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:57:54 hpcnode82 mlptrain.log[188746] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 05:57:56 hpcnode82 mlptrain.log[188748] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 05:57:56 hpcnode82 mlptrain.log[188749] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 05:57:58 hpcnode82 mlptrain.log[188750] INFO Running MLP MD
2024-03-22 05:57:58 hpcnode82 mlptrain.log[188750] INFO Using 1 core(s) for MLP MD
2024-03-22 05:57:58 hpcnode82 mlptrain.log[188750] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:58:00 hpcnode82 mlptrain.log[188753] INFO Running MLP MD
2024-03-22 05:58:00 hpcnode82 mlptrain.log[188753] INFO Using 1 core(s) for MLP MD
2024-03-22 05:58:00 hpcnode82 mlptrain.log[188753] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:58:01 hpcnode82 mlptrain.log[188750] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 05:58:01 hpcnode82 mlptrain.log[188745] INFO Running MLP MD
2024-03-22 05:58:01 hpcnode82 mlptrain.log[188745] INFO Using 1 core(s) for MLP MD
2024-03-22 05:58:01 hpcnode82 mlptrain.log[188745] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:58:03 hpcnode82 mlptrain.log[188753] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 05:58:04 hpcnode82 mlptrain.log[188745] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 05:58:06 hpcnode82 mlptrain.log[188751] INFO Running MLP MD
2024-03-22 05:58:06 hpcnode82 mlptrain.log[188751] INFO Using 1 core(s) for MLP MD
2024-03-22 05:58:06 hpcnode82 mlptrain.log[188751] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:58:09 hpcnode82 mlptrain.log[188754] INFO Running MLP MD
2024-03-22 05:58:09 hpcnode82 mlptrain.log[188754] INFO Using 1 core(s) for MLP MD
2024-03-22 05:58:09 hpcnode82 mlptrain.log[188754] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:58:09 hpcnode82 mlptrain.log[188751] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 05:58:12 hpcnode82 mlptrain.log[188754] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 05:58:13 hpcnode82 mlptrain.log[188747] INFO Running MLP MD
2024-03-22 05:58:13 hpcnode82 mlptrain.log[188747] INFO Using 1 core(s) for MLP MD
2024-03-22 05:58:13 hpcnode82 mlptrain.log[188747] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:58:16 hpcnode82 mlptrain.log[188747] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 05:58:17 hpcnode82 mlptrain.log[188752] INFO Running MLP MD
2024-03-22 05:58:17 hpcnode82 mlptrain.log[188752] INFO Using 1 core(s) for MLP MD
2024-03-22 05:58:17 hpcnode82 mlptrain.log[188752] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:58:21 hpcnode82 mlptrain.log[188752] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 05:58:59 hpcnode82 mlptrain.log[188746] INFO Running MLP MD
2024-03-22 05:58:59 hpcnode82 mlptrain.log[188746] INFO Using 1 core(s) for MLP MD
2024-03-22 05:58:59 hpcnode82 mlptrain.log[188746] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:59:02 hpcnode82 mlptrain.log[188746] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 05:59:05 hpcnode82 mlptrain.log[188748] INFO Running MLP MD
2024-03-22 05:59:05 hpcnode82 mlptrain.log[188748] INFO Using 1 core(s) for MLP MD
2024-03-22 05:59:05 hpcnode82 mlptrain.log[188748] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:59:05 hpcnode82 mlptrain.log[188749] INFO Running MLP MD
2024-03-22 05:59:05 hpcnode82 mlptrain.log[188749] INFO Using 1 core(s) for MLP MD
2024-03-22 05:59:05 hpcnode82 mlptrain.log[188749] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:59:07 hpcnode82 mlptrain.log[188753] INFO Running MLP MD
2024-03-22 05:59:07 hpcnode82 mlptrain.log[188753] INFO Using 1 core(s) for MLP MD
2024-03-22 05:59:07 hpcnode82 mlptrain.log[188753] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:59:08 hpcnode82 mlptrain.log[188748] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 05:59:08 hpcnode82 mlptrain.log[188749] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 05:59:08 hpcnode82 mlptrain.log[188745] INFO Running MLP MD
2024-03-22 05:59:08 hpcnode82 mlptrain.log[188745] INFO Using 1 core(s) for MLP MD
2024-03-22 05:59:08 hpcnode82 mlptrain.log[188745] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:59:09 hpcnode82 mlptrain.log[188750] INFO Running MLP MD
2024-03-22 05:59:09 hpcnode82 mlptrain.log[188750] INFO Using 1 core(s) for MLP MD
2024-03-22 05:59:09 hpcnode82 mlptrain.log[188750] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:59:10 hpcnode82 mlptrain.log[188753] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 05:59:11 hpcnode82 mlptrain.log[188745] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 05:59:12 hpcnode82 mlptrain.log[188750] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 05:59:16 hpcnode82 mlptrain.log[188754] INFO Running MLP MD
2024-03-22 05:59:16 hpcnode82 mlptrain.log[188754] INFO Using 1 core(s) for MLP MD
2024-03-22 05:59:16 hpcnode82 mlptrain.log[188754] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:59:18 hpcnode82 mlptrain.log[188747] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 05:59:18 hpcnode82 autode.log.log[188747] INFO Calculation is in the gas phase
2024-03-22 05:59:18 hpcnode82 autode.log.log[188747] INFO Running calculation tmp_orca
2024-03-22 05:59:18 hpcnode82 autode.log.log[188747] INFO Generating input file(s) for tmp_orca
2024-03-22 05:59:18 hpcnode82 autode.log.log[188747] INFO No calculations have been performed here yet
2024-03-22 05:59:18 hpcnode82 autode.log.log[188747] INFO Running tmp_orca.inp using orca
2024-03-22 05:59:18 hpcnode82 autode.log.log[188747] INFO Setting the availability of ORCA
2024-03-22 05:59:18 hpcnode82 autode.log.log[188747] INFO ORCA is available
2024-03-22 05:59:18 hpcnode82 autode.log.log[188747] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpwrfijj11
2024-03-22 05:59:18 hpcnode82 autode.log.log[188747] INFO Copying ['tmp_orca.inp']
2024-03-22 05:59:18 hpcnode82 autode.log.log[188747] INFO Function   ...running
2024-03-22 05:59:19 hpcnode82 mlptrain.log[188754] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 05:59:21 hpcnode82 mlptrain.log[188751] INFO Running MLP MD
2024-03-22 05:59:21 hpcnode82 mlptrain.log[188751] INFO Using 1 core(s) for MLP MD
2024-03-22 05:59:21 hpcnode82 mlptrain.log[188751] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:59:24 hpcnode82 mlptrain.log[188751] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 05:59:26 hpcnode82 mlptrain.log[188752] INFO Running MLP MD
2024-03-22 05:59:26 hpcnode82 mlptrain.log[188752] INFO Using 1 core(s) for MLP MD
2024-03-22 05:59:26 hpcnode82 mlptrain.log[188752] INFO Initialising initial velocities for 300.0 K
2024-03-22 05:59:29 hpcnode82 mlptrain.log[188752] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 06:00:30 hpcnode82 mlptrain.log[188746] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 06:00:37 hpcnode82 mlptrain.log[188749] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 06:00:37 hpcnode82 mlptrain.log[188750] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 06:00:39 hpcnode82 mlptrain.log[188745] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 06:00:40 hpcnode82 mlptrain.log[188748] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 06:00:44 hpcnode82 mlptrain.log[188753] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 06:00:47 hpcnode82 mlptrain.log[188751] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 06:00:50 hpcnode82 mlptrain.log[188754] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 06:01:00 hpcnode82 mlptrain.log[188752] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 06:40:39 hpcnode82 autode.log.log[188747] INFO            ...done
2024-03-22 06:40:39 hpcnode82 autode.log.log[188747] INFO Copying back tmp_orca.inp
2024-03-22 06:40:39 hpcnode82 autode.log.log[188747] INFO Copying back tmp_orca.out
2024-03-22 06:40:39 hpcnode82 autode.log.log[188747] INFO Copying back tmp_orca.xyz
2024-03-22 06:40:39 hpcnode82 autode.log.log[188747] INFO Removing temporary directory
2024-03-22 06:40:39 hpcnode82 autode.log.log[188747] INFO Keeping input files
2024-03-22 06:40:39 hpcnode82 autode.log.log[188747] INFO Setting output file lines
2024-03-22 06:40:39 hpcnode82 autode.log.log[188747] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 06:40:39 hpcnode82 autode.log.log[188747] INFO Getting gradients from tmp_orca.out
2024-03-22 06:40:39 hpcnode82 autode.log.log[188747] INFO Getting energy from tmp_orca.out
2024-03-22 06:40:39 hpcnode82 autode.log.log[188747] INFO Checking for tmp_orca.out normal termination
2024-03-22 06:40:39 hpcnode82 autode.log.log[188747] INFO orca terminated normally
2024-03-22 06:40:39 hpcnode82 autode.log.log[188747] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-22 06:40:40 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-22 06:40:40 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-22 06:40:40 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-22 06:40:40 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-22 06:40:40 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *128* training data
2024-03-22 06:44:39 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 4.0 m
2024-03-22 06:44:39 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-22 06:44:41 hpcnode82 mlptrain.log[193891] INFO Running an extra 1600.0 fs of MD
2024-03-22 06:44:41 hpcnode82 mlptrain.log[193891] INFO Running MLP MD
2024-03-22 06:44:41 hpcnode82 mlptrain.log[193891] INFO Using 1 core(s) for MLP MD
2024-03-22 06:44:41 hpcnode82 mlptrain.log[193891] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:44:41 hpcnode82 mlptrain.log[193888] INFO Running an extra 1600.0 fs of MD
2024-03-22 06:44:41 hpcnode82 mlptrain.log[193888] INFO Running MLP MD
2024-03-22 06:44:41 hpcnode82 mlptrain.log[193888] INFO Using 1 core(s) for MLP MD
2024-03-22 06:44:41 hpcnode82 mlptrain.log[193888] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:44:42 hpcnode82 mlptrain.log[193887] INFO Running an extra 1600.0 fs of MD
2024-03-22 06:44:42 hpcnode82 mlptrain.log[193887] INFO Running MLP MD
2024-03-22 06:44:42 hpcnode82 mlptrain.log[193887] INFO Using 1 core(s) for MLP MD
2024-03-22 06:44:42 hpcnode82 mlptrain.log[193887] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:44:42 hpcnode82 mlptrain.log[193886] INFO Running an extra 1600.0 fs of MD
2024-03-22 06:44:42 hpcnode82 mlptrain.log[193886] INFO Running MLP MD
2024-03-22 06:44:43 hpcnode82 mlptrain.log[193886] INFO Using 1 core(s) for MLP MD
2024-03-22 06:44:43 hpcnode82 mlptrain.log[193886] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:44:43 hpcnode82 mlptrain.log[193893] INFO Running an extra 1600.0 fs of MD
2024-03-22 06:44:43 hpcnode82 mlptrain.log[193893] INFO Running MLP MD
2024-03-22 06:44:43 hpcnode82 mlptrain.log[193893] INFO Using 1 core(s) for MLP MD
2024-03-22 06:44:43 hpcnode82 mlptrain.log[193893] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:44:44 hpcnode82 mlptrain.log[193894] INFO Running an extra 1600.0 fs of MD
2024-03-22 06:44:44 hpcnode82 mlptrain.log[193894] INFO Running MLP MD
2024-03-22 06:44:44 hpcnode82 mlptrain.log[193894] INFO Using 1 core(s) for MLP MD
2024-03-22 06:44:44 hpcnode82 mlptrain.log[193894] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:44:45 hpcnode82 mlptrain.log[193890] INFO Running an extra 1600.0 fs of MD
2024-03-22 06:44:45 hpcnode82 mlptrain.log[193890] INFO Running MLP MD
2024-03-22 06:44:45 hpcnode82 mlptrain.log[193890] INFO Using 1 core(s) for MLP MD
2024-03-22 06:44:45 hpcnode82 mlptrain.log[193890] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:44:46 hpcnode82 mlptrain.log[193885] INFO Running an extra 1600.0 fs of MD
2024-03-22 06:44:46 hpcnode82 mlptrain.log[193885] INFO Running MLP MD
2024-03-22 06:44:46 hpcnode82 mlptrain.log[193885] INFO Using 1 core(s) for MLP MD
2024-03-22 06:44:46 hpcnode82 mlptrain.log[193885] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:44:47 hpcnode82 mlptrain.log[193889] INFO Running an extra 1600.0 fs of MD
2024-03-22 06:44:47 hpcnode82 mlptrain.log[193889] INFO Running MLP MD
2024-03-22 06:44:47 hpcnode82 mlptrain.log[193889] INFO Using 1 core(s) for MLP MD
2024-03-22 06:44:47 hpcnode82 mlptrain.log[193889] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:44:48 hpcnode82 mlptrain.log[193892] INFO Running an extra 1600.0 fs of MD
2024-03-22 06:44:48 hpcnode82 mlptrain.log[193892] INFO Running MLP MD
2024-03-22 06:44:48 hpcnode82 mlptrain.log[193892] INFO Using 1 core(s) for MLP MD
2024-03-22 06:44:48 hpcnode82 mlptrain.log[193892] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-22 06:48:13 hpcnode82 mlptrain.log[193891] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 06:48:17 hpcnode82 mlptrain.log[193887] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 06:48:20 hpcnode82 mlptrain.log[193888] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 06:48:21 hpcnode82 mlptrain.log[193885] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 06:48:21 hpcnode82 mlptrain.log[193889] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 06:48:22 hpcnode82 mlptrain.log[193894] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 06:48:25 hpcnode82 mlptrain.log[193893] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 06:48:26 hpcnode82 mlptrain.log[193892] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 06:48:27 hpcnode82 mlptrain.log[193890] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 06:48:27 hpcnode82 mlptrain.log[193886] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 06:50:06 hpcnode82 mlptrain.log[193893] INFO Running MLP MD
2024-03-22 06:50:06 hpcnode82 mlptrain.log[193893] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:06 hpcnode82 mlptrain.log[193893] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:08 hpcnode82 mlptrain.log[193886] INFO Running MLP MD
2024-03-22 06:50:08 hpcnode82 mlptrain.log[193886] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:08 hpcnode82 mlptrain.log[193886] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:09 hpcnode82 mlptrain.log[193887] INFO Running MLP MD
2024-03-22 06:50:09 hpcnode82 mlptrain.log[193887] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:09 hpcnode82 mlptrain.log[193887] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:09 hpcnode82 mlptrain.log[193891] INFO Running MLP MD
2024-03-22 06:50:09 hpcnode82 mlptrain.log[193891] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:09 hpcnode82 mlptrain.log[193891] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:09 hpcnode82 mlptrain.log[193893] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 06:50:11 hpcnode82 mlptrain.log[193893] INFO Running MLP MD
2024-03-22 06:50:11 hpcnode82 mlptrain.log[193893] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:11 hpcnode82 mlptrain.log[193893] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:11 hpcnode82 mlptrain.log[193886] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 06:50:12 hpcnode82 mlptrain.log[193887] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 06:50:12 hpcnode82 mlptrain.log[193891] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 06:50:12 hpcnode82 mlptrain.log[193886] INFO Running MLP MD
2024-03-22 06:50:12 hpcnode82 mlptrain.log[193886] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:12 hpcnode82 mlptrain.log[193886] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:13 hpcnode82 mlptrain.log[193893] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 06:50:13 hpcnode82 mlptrain.log[193887] INFO Running MLP MD
2024-03-22 06:50:13 hpcnode82 mlptrain.log[193887] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:13 hpcnode82 mlptrain.log[193887] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:13 hpcnode82 mlptrain.log[193891] INFO Running MLP MD
2024-03-22 06:50:13 hpcnode82 mlptrain.log[193891] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:13 hpcnode82 mlptrain.log[193891] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:15 hpcnode82 mlptrain.log[193888] INFO Running MLP MD
2024-03-22 06:50:15 hpcnode82 mlptrain.log[193888] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:15 hpcnode82 mlptrain.log[193888] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:15 hpcnode82 mlptrain.log[193886] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 06:50:15 hpcnode82 mlptrain.log[193885] INFO Running MLP MD
2024-03-22 06:50:15 hpcnode82 mlptrain.log[193885] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:15 hpcnode82 mlptrain.log[193885] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:15 hpcnode82 mlptrain.log[193889] INFO Running MLP MD
2024-03-22 06:50:15 hpcnode82 mlptrain.log[193889] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:15 hpcnode82 mlptrain.log[193889] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:16 hpcnode82 mlptrain.log[193893] INFO Running MLP MD
2024-03-22 06:50:16 hpcnode82 mlptrain.log[193893] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:16 hpcnode82 mlptrain.log[193893] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:16 hpcnode82 mlptrain.log[193894] INFO Running MLP MD
2024-03-22 06:50:16 hpcnode82 mlptrain.log[193894] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:16 hpcnode82 mlptrain.log[193894] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:16 hpcnode82 mlptrain.log[193891] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 06:50:16 hpcnode82 mlptrain.log[193887] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 06:50:18 hpcnode82 mlptrain.log[193886] INFO Running MLP MD
2024-03-22 06:50:18 hpcnode82 mlptrain.log[193886] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:18 hpcnode82 mlptrain.log[193886] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:18 hpcnode82 mlptrain.log[193888] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 06:50:19 hpcnode82 mlptrain.log[193885] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 06:50:19 hpcnode82 mlptrain.log[193891] INFO Running MLP MD
2024-03-22 06:50:19 hpcnode82 mlptrain.log[193891] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:19 hpcnode82 mlptrain.log[193891] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:19 hpcnode82 mlptrain.log[193889] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 06:50:19 hpcnode82 mlptrain.log[193887] INFO Running MLP MD
2024-03-22 06:50:19 hpcnode82 mlptrain.log[193887] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:19 hpcnode82 mlptrain.log[193887] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:19 hpcnode82 mlptrain.log[193892] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 06:50:19 hpcnode82 autode.log.log[193892] INFO Calculation is in the gas phase
2024-03-22 06:50:19 hpcnode82 autode.log.log[193892] INFO Running calculation tmp_orca
2024-03-22 06:50:19 hpcnode82 autode.log.log[193892] INFO Generating input file(s) for tmp_orca
2024-03-22 06:50:19 hpcnode82 autode.log.log[193892] INFO No calculations have been performed here yet
2024-03-22 06:50:19 hpcnode82 autode.log.log[193892] INFO Running tmp_orca.inp using orca
2024-03-22 06:50:19 hpcnode82 autode.log.log[193892] INFO Setting the availability of ORCA
2024-03-22 06:50:19 hpcnode82 autode.log.log[193892] INFO ORCA is available
2024-03-22 06:50:19 hpcnode82 autode.log.log[193892] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp98bl02mo
2024-03-22 06:50:19 hpcnode82 autode.log.log[193892] INFO Copying ['tmp_orca.inp']
2024-03-22 06:50:19 hpcnode82 autode.log.log[193892] INFO Function   ...running
2024-03-22 06:50:19 hpcnode82 mlptrain.log[193894] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 06:50:19 hpcnode82 mlptrain.log[193888] INFO Running MLP MD
2024-03-22 06:50:19 hpcnode82 mlptrain.log[193888] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:19 hpcnode82 mlptrain.log[193888] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:20 hpcnode82 mlptrain.log[193893] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 06:50:20 hpcnode82 mlptrain.log[193885] INFO Running MLP MD
2024-03-22 06:50:20 hpcnode82 mlptrain.log[193885] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:20 hpcnode82 mlptrain.log[193885] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:20 hpcnode82 mlptrain.log[193889] INFO Running MLP MD
2024-03-22 06:50:20 hpcnode82 mlptrain.log[193889] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:20 hpcnode82 mlptrain.log[193889] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:20 hpcnode82 mlptrain.log[193894] INFO Running MLP MD
2024-03-22 06:50:20 hpcnode82 mlptrain.log[193894] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:20 hpcnode82 mlptrain.log[193894] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:21 hpcnode82 mlptrain.log[193886] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 06:50:22 hpcnode82 mlptrain.log[193887] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 06:50:22 hpcnode82 mlptrain.log[193891] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 06:50:22 hpcnode82 mlptrain.log[193888] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 06:50:22 hpcnode82 mlptrain.log[193890] INFO Running MLP MD
2024-03-22 06:50:22 hpcnode82 mlptrain.log[193890] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:22 hpcnode82 mlptrain.log[193890] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:23 hpcnode82 mlptrain.log[193889] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 06:50:23 hpcnode82 mlptrain.log[193885] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 06:50:23 hpcnode82 mlptrain.log[193894] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 06:50:25 hpcnode82 mlptrain.log[193888] INFO Running MLP MD
2024-03-22 06:50:25 hpcnode82 mlptrain.log[193888] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:25 hpcnode82 mlptrain.log[193888] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:25 hpcnode82 mlptrain.log[193889] INFO Running MLP MD
2024-03-22 06:50:25 hpcnode82 mlptrain.log[193889] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:25 hpcnode82 mlptrain.log[193889] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:26 hpcnode82 mlptrain.log[193893] INFO Running MLP MD
2024-03-22 06:50:26 hpcnode82 mlptrain.log[193893] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:26 hpcnode82 mlptrain.log[193893] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:26 hpcnode82 mlptrain.log[193890] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 06:50:26 hpcnode82 mlptrain.log[193894] INFO Running MLP MD
2024-03-22 06:50:26 hpcnode82 mlptrain.log[193894] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:26 hpcnode82 mlptrain.log[193894] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:26 hpcnode82 mlptrain.log[193885] INFO Running MLP MD
2024-03-22 06:50:26 hpcnode82 mlptrain.log[193885] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:26 hpcnode82 mlptrain.log[193885] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:27 hpcnode82 mlptrain.log[193886] INFO Running MLP MD
2024-03-22 06:50:27 hpcnode82 mlptrain.log[193886] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:27 hpcnode82 mlptrain.log[193886] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:27 hpcnode82 mlptrain.log[193890] INFO Running MLP MD
2024-03-22 06:50:27 hpcnode82 mlptrain.log[193890] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:27 hpcnode82 mlptrain.log[193890] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:28 hpcnode82 mlptrain.log[193887] INFO Running MLP MD
2024-03-22 06:50:28 hpcnode82 mlptrain.log[193887] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:28 hpcnode82 mlptrain.log[193887] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:28 hpcnode82 mlptrain.log[193891] INFO Running MLP MD
2024-03-22 06:50:28 hpcnode82 mlptrain.log[193891] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:28 hpcnode82 mlptrain.log[193891] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:28 hpcnode82 mlptrain.log[193893] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 06:50:28 hpcnode82 mlptrain.log[193888] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 06:50:29 hpcnode82 mlptrain.log[193889] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 06:50:29 hpcnode82 mlptrain.log[193894] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 06:50:29 hpcnode82 mlptrain.log[193885] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 06:50:30 hpcnode82 mlptrain.log[193890] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 06:50:30 hpcnode82 mlptrain.log[193886] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 06:50:31 hpcnode82 mlptrain.log[193891] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 06:50:31 hpcnode82 mlptrain.log[193887] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 06:50:33 hpcnode82 mlptrain.log[193890] INFO Running MLP MD
2024-03-22 06:50:33 hpcnode82 mlptrain.log[193890] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:33 hpcnode82 mlptrain.log[193890] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:34 hpcnode82 mlptrain.log[193888] INFO Running MLP MD
2024-03-22 06:50:34 hpcnode82 mlptrain.log[193888] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:34 hpcnode82 mlptrain.log[193888] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:35 hpcnode82 mlptrain.log[193894] INFO Running MLP MD
2024-03-22 06:50:35 hpcnode82 mlptrain.log[193894] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:35 hpcnode82 mlptrain.log[193894] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:35 hpcnode82 mlptrain.log[193889] INFO Running MLP MD
2024-03-22 06:50:35 hpcnode82 mlptrain.log[193889] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:35 hpcnode82 mlptrain.log[193889] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:35 hpcnode82 mlptrain.log[193885] INFO Running MLP MD
2024-03-22 06:50:35 hpcnode82 mlptrain.log[193885] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:35 hpcnode82 mlptrain.log[193885] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:36 hpcnode82 mlptrain.log[193890] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 06:50:37 hpcnode82 mlptrain.log[193888] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 06:50:38 hpcnode82 mlptrain.log[193894] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 06:50:38 hpcnode82 mlptrain.log[193889] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 06:50:39 hpcnode82 mlptrain.log[193885] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 06:50:41 hpcnode82 mlptrain.log[193893] INFO Running MLP MD
2024-03-22 06:50:41 hpcnode82 mlptrain.log[193893] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:41 hpcnode82 mlptrain.log[193893] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:42 hpcnode82 mlptrain.log[193890] INFO Running MLP MD
2024-03-22 06:50:42 hpcnode82 mlptrain.log[193890] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:42 hpcnode82 mlptrain.log[193890] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:43 hpcnode82 mlptrain.log[193886] INFO Running MLP MD
2024-03-22 06:50:43 hpcnode82 mlptrain.log[193886] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:43 hpcnode82 mlptrain.log[193886] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:44 hpcnode82 mlptrain.log[193887] INFO Running MLP MD
2024-03-22 06:50:44 hpcnode82 mlptrain.log[193887] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:44 hpcnode82 mlptrain.log[193887] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:44 hpcnode82 mlptrain.log[193891] INFO Running MLP MD
2024-03-22 06:50:44 hpcnode82 mlptrain.log[193891] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:44 hpcnode82 mlptrain.log[193891] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:44 hpcnode82 mlptrain.log[193893] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 06:50:45 hpcnode82 mlptrain.log[193890] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 06:50:46 hpcnode82 mlptrain.log[193886] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 06:50:46 hpcnode82 mlptrain.log[193887] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 06:50:47 hpcnode82 mlptrain.log[193891] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 06:50:50 hpcnode82 mlptrain.log[193894] INFO Running MLP MD
2024-03-22 06:50:50 hpcnode82 mlptrain.log[193894] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:50 hpcnode82 mlptrain.log[193894] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:51 hpcnode82 mlptrain.log[193888] INFO Running MLP MD
2024-03-22 06:50:51 hpcnode82 mlptrain.log[193888] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:51 hpcnode82 mlptrain.log[193888] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:51 hpcnode82 mlptrain.log[193889] INFO Running MLP MD
2024-03-22 06:50:51 hpcnode82 mlptrain.log[193889] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:51 hpcnode82 mlptrain.log[193889] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:51 hpcnode82 mlptrain.log[193885] INFO Running MLP MD
2024-03-22 06:50:51 hpcnode82 mlptrain.log[193885] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:51 hpcnode82 mlptrain.log[193885] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:50:53 hpcnode82 mlptrain.log[193894] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 06:50:53 hpcnode82 mlptrain.log[193888] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 06:50:54 hpcnode82 mlptrain.log[193889] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 06:50:54 hpcnode82 mlptrain.log[193885] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 06:50:58 hpcnode82 mlptrain.log[193890] INFO Running MLP MD
2024-03-22 06:50:58 hpcnode82 mlptrain.log[193890] INFO Using 1 core(s) for MLP MD
2024-03-22 06:50:58 hpcnode82 mlptrain.log[193890] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:01 hpcnode82 mlptrain.log[193893] INFO Running MLP MD
2024-03-22 06:51:01 hpcnode82 mlptrain.log[193893] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:01 hpcnode82 mlptrain.log[193893] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:01 hpcnode82 mlptrain.log[193890] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 06:51:01 hpcnode82 mlptrain.log[193886] INFO Running MLP MD
2024-03-22 06:51:01 hpcnode82 mlptrain.log[193886] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:01 hpcnode82 mlptrain.log[193886] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:03 hpcnode82 mlptrain.log[193887] INFO Running MLP MD
2024-03-22 06:51:03 hpcnode82 mlptrain.log[193887] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:03 hpcnode82 mlptrain.log[193887] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:03 hpcnode82 mlptrain.log[193891] INFO Running MLP MD
2024-03-22 06:51:03 hpcnode82 mlptrain.log[193891] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:03 hpcnode82 mlptrain.log[193891] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:04 hpcnode82 mlptrain.log[193893] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 06:51:04 hpcnode82 mlptrain.log[193886] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 06:51:06 hpcnode82 mlptrain.log[193891] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 06:51:06 hpcnode82 mlptrain.log[193887] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 06:51:09 hpcnode82 mlptrain.log[193894] INFO Running MLP MD
2024-03-22 06:51:09 hpcnode82 mlptrain.log[193894] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:09 hpcnode82 mlptrain.log[193894] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:10 hpcnode82 mlptrain.log[193889] INFO Running MLP MD
2024-03-22 06:51:10 hpcnode82 mlptrain.log[193889] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:10 hpcnode82 mlptrain.log[193889] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:11 hpcnode82 mlptrain.log[193888] INFO Running MLP MD
2024-03-22 06:51:11 hpcnode82 mlptrain.log[193888] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:11 hpcnode82 mlptrain.log[193888] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:11 hpcnode82 mlptrain.log[193885] INFO Running MLP MD
2024-03-22 06:51:11 hpcnode82 mlptrain.log[193885] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:11 hpcnode82 mlptrain.log[193885] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:12 hpcnode82 mlptrain.log[193894] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 06:51:13 hpcnode82 mlptrain.log[193889] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 06:51:14 hpcnode82 mlptrain.log[193888] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 06:51:15 hpcnode82 mlptrain.log[193885] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 06:51:17 hpcnode82 mlptrain.log[193890] INFO Running MLP MD
2024-03-22 06:51:17 hpcnode82 mlptrain.log[193890] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:17 hpcnode82 mlptrain.log[193890] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:21 hpcnode82 mlptrain.log[193890] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 06:51:25 hpcnode82 mlptrain.log[193886] INFO Running MLP MD
2024-03-22 06:51:25 hpcnode82 mlptrain.log[193886] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:25 hpcnode82 mlptrain.log[193886] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:25 hpcnode82 mlptrain.log[193893] INFO Running MLP MD
2024-03-22 06:51:25 hpcnode82 mlptrain.log[193893] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:25 hpcnode82 mlptrain.log[193893] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:27 hpcnode82 mlptrain.log[193891] INFO Running MLP MD
2024-03-22 06:51:27 hpcnode82 mlptrain.log[193891] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:27 hpcnode82 mlptrain.log[193891] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:27 hpcnode82 mlptrain.log[193887] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 06:51:27 hpcnode82 autode.log.log[193887] INFO Calculation is in the gas phase
2024-03-22 06:51:27 hpcnode82 autode.log.log[193887] INFO Running calculation tmp_orca
2024-03-22 06:51:27 hpcnode82 autode.log.log[193887] INFO Generating input file(s) for tmp_orca
2024-03-22 06:51:27 hpcnode82 autode.log.log[193887] INFO No calculations have been performed here yet
2024-03-22 06:51:27 hpcnode82 autode.log.log[193887] INFO Running tmp_orca.inp using orca
2024-03-22 06:51:27 hpcnode82 autode.log.log[193887] INFO Setting the availability of ORCA
2024-03-22 06:51:27 hpcnode82 autode.log.log[193887] INFO ORCA is available
2024-03-22 06:51:27 hpcnode82 autode.log.log[193887] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpbl7dpp7m
2024-03-22 06:51:27 hpcnode82 autode.log.log[193887] INFO Copying ['tmp_orca.inp']
2024-03-22 06:51:27 hpcnode82 autode.log.log[193887] INFO Function   ...running
2024-03-22 06:51:28 hpcnode82 mlptrain.log[193886] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 06:51:28 hpcnode82 mlptrain.log[193893] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 06:51:30 hpcnode82 mlptrain.log[193891] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 06:51:32 hpcnode82 mlptrain.log[193894] INFO Running MLP MD
2024-03-22 06:51:32 hpcnode82 mlptrain.log[193894] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:32 hpcnode82 mlptrain.log[193894] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:34 hpcnode82 mlptrain.log[193889] INFO Running MLP MD
2024-03-22 06:51:34 hpcnode82 mlptrain.log[193889] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:34 hpcnode82 mlptrain.log[193889] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:35 hpcnode82 mlptrain.log[193888] INFO Running MLP MD
2024-03-22 06:51:35 hpcnode82 mlptrain.log[193888] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:35 hpcnode82 mlptrain.log[193888] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:35 hpcnode82 mlptrain.log[193894] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 06:51:36 hpcnode82 mlptrain.log[193885] INFO Running MLP MD
2024-03-22 06:51:36 hpcnode82 mlptrain.log[193885] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:36 hpcnode82 mlptrain.log[193885] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:37 hpcnode82 mlptrain.log[193889] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 06:51:38 hpcnode82 mlptrain.log[193888] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 06:51:40 hpcnode82 mlptrain.log[193885] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 06:51:42 hpcnode82 mlptrain.log[193890] INFO Running MLP MD
2024-03-22 06:51:42 hpcnode82 mlptrain.log[193890] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:42 hpcnode82 mlptrain.log[193890] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:45 hpcnode82 mlptrain.log[193890] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 06:51:55 hpcnode82 mlptrain.log[193893] INFO Running MLP MD
2024-03-22 06:51:55 hpcnode82 mlptrain.log[193893] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:55 hpcnode82 mlptrain.log[193893] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:55 hpcnode82 mlptrain.log[193886] INFO Running MLP MD
2024-03-22 06:51:55 hpcnode82 mlptrain.log[193886] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:55 hpcnode82 mlptrain.log[193886] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:58 hpcnode82 mlptrain.log[193893] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 06:51:58 hpcnode82 mlptrain.log[193891] INFO Running MLP MD
2024-03-22 06:51:58 hpcnode82 mlptrain.log[193891] INFO Using 1 core(s) for MLP MD
2024-03-22 06:51:58 hpcnode82 mlptrain.log[193891] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:51:58 hpcnode82 mlptrain.log[193886] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 06:52:01 hpcnode82 mlptrain.log[193891] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 06:52:03 hpcnode82 mlptrain.log[193894] INFO Running MLP MD
2024-03-22 06:52:03 hpcnode82 mlptrain.log[193894] INFO Using 1 core(s) for MLP MD
2024-03-22 06:52:03 hpcnode82 mlptrain.log[193894] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:52:06 hpcnode82 mlptrain.log[193889] INFO Running MLP MD
2024-03-22 06:52:06 hpcnode82 mlptrain.log[193889] INFO Using 1 core(s) for MLP MD
2024-03-22 06:52:06 hpcnode82 mlptrain.log[193889] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:52:06 hpcnode82 mlptrain.log[193888] INFO Running MLP MD
2024-03-22 06:52:06 hpcnode82 mlptrain.log[193888] INFO Using 1 core(s) for MLP MD
2024-03-22 06:52:06 hpcnode82 mlptrain.log[193888] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:52:06 hpcnode82 mlptrain.log[193894] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 06:52:08 hpcnode82 mlptrain.log[193885] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 06:52:08 hpcnode82 autode.log.log[193885] INFO Calculation is in the gas phase
2024-03-22 06:52:08 hpcnode82 autode.log.log[193885] INFO Running calculation tmp_orca
2024-03-22 06:52:08 hpcnode82 autode.log.log[193885] INFO Generating input file(s) for tmp_orca
2024-03-22 06:52:08 hpcnode82 autode.log.log[193885] INFO No calculations have been performed here yet
2024-03-22 06:52:08 hpcnode82 autode.log.log[193885] INFO Running tmp_orca.inp using orca
2024-03-22 06:52:08 hpcnode82 autode.log.log[193885] INFO Setting the availability of ORCA
2024-03-22 06:52:08 hpcnode82 autode.log.log[193885] INFO ORCA is available
2024-03-22 06:52:08 hpcnode82 autode.log.log[193885] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp04wodqwd
2024-03-22 06:52:08 hpcnode82 autode.log.log[193885] INFO Copying ['tmp_orca.inp']
2024-03-22 06:52:08 hpcnode82 autode.log.log[193885] INFO Function   ...running
2024-03-22 06:52:09 hpcnode82 mlptrain.log[193889] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 06:52:09 hpcnode82 mlptrain.log[193888] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 06:52:15 hpcnode82 mlptrain.log[193890] INFO Running MLP MD
2024-03-22 06:52:15 hpcnode82 mlptrain.log[193890] INFO Using 1 core(s) for MLP MD
2024-03-22 06:52:15 hpcnode82 mlptrain.log[193890] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:52:18 hpcnode82 mlptrain.log[193890] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 06:52:34 hpcnode82 mlptrain.log[193886] INFO Running MLP MD
2024-03-22 06:52:34 hpcnode82 mlptrain.log[193886] INFO Using 1 core(s) for MLP MD
2024-03-22 06:52:34 hpcnode82 mlptrain.log[193886] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:52:35 hpcnode82 mlptrain.log[193893] INFO Running MLP MD
2024-03-22 06:52:35 hpcnode82 mlptrain.log[193893] INFO Using 1 core(s) for MLP MD
2024-03-22 06:52:35 hpcnode82 mlptrain.log[193893] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:52:37 hpcnode82 mlptrain.log[193886] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 06:52:38 hpcnode82 mlptrain.log[193893] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 06:52:40 hpcnode82 mlptrain.log[193891] INFO Running MLP MD
2024-03-22 06:52:40 hpcnode82 mlptrain.log[193891] INFO Using 1 core(s) for MLP MD
2024-03-22 06:52:40 hpcnode82 mlptrain.log[193891] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:52:43 hpcnode82 mlptrain.log[193891] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 06:52:44 hpcnode82 mlptrain.log[193888] INFO Running MLP MD
2024-03-22 06:52:44 hpcnode82 mlptrain.log[193888] INFO Using 1 core(s) for MLP MD
2024-03-22 06:52:44 hpcnode82 mlptrain.log[193888] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:52:44 hpcnode82 mlptrain.log[193894] INFO Running MLP MD
2024-03-22 06:52:44 hpcnode82 mlptrain.log[193894] INFO Using 1 core(s) for MLP MD
2024-03-22 06:52:44 hpcnode82 mlptrain.log[193894] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:52:44 hpcnode82 mlptrain.log[193889] INFO Running MLP MD
2024-03-22 06:52:45 hpcnode82 mlptrain.log[193889] INFO Using 1 core(s) for MLP MD
2024-03-22 06:52:45 hpcnode82 mlptrain.log[193889] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:52:47 hpcnode82 mlptrain.log[193894] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 06:52:47 hpcnode82 mlptrain.log[193888] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 06:52:48 hpcnode82 mlptrain.log[193889] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 06:52:56 hpcnode82 mlptrain.log[193890] INFO Running MLP MD
2024-03-22 06:52:56 hpcnode82 mlptrain.log[193890] INFO Using 1 core(s) for MLP MD
2024-03-22 06:52:56 hpcnode82 mlptrain.log[193890] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:52:59 hpcnode82 mlptrain.log[193890] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 06:53:27 hpcnode82 mlptrain.log[193893] INFO Running MLP MD
2024-03-22 06:53:27 hpcnode82 mlptrain.log[193893] INFO Using 1 core(s) for MLP MD
2024-03-22 06:53:27 hpcnode82 mlptrain.log[193893] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:53:30 hpcnode82 mlptrain.log[193893] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 06:53:32 hpcnode82 mlptrain.log[193886] INFO Running MLP MD
2024-03-22 06:53:32 hpcnode82 mlptrain.log[193886] INFO Using 1 core(s) for MLP MD
2024-03-22 06:53:32 hpcnode82 mlptrain.log[193886] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:53:34 hpcnode82 mlptrain.log[193894] INFO Running MLP MD
2024-03-22 06:53:34 hpcnode82 mlptrain.log[193894] INFO Using 1 core(s) for MLP MD
2024-03-22 06:53:34 hpcnode82 mlptrain.log[193894] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:53:34 hpcnode82 mlptrain.log[193891] INFO Running MLP MD
2024-03-22 06:53:34 hpcnode82 mlptrain.log[193891] INFO Using 1 core(s) for MLP MD
2024-03-22 06:53:34 hpcnode82 mlptrain.log[193891] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:53:35 hpcnode82 mlptrain.log[193886] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 06:53:36 hpcnode82 mlptrain.log[193888] INFO Running MLP MD
2024-03-22 06:53:36 hpcnode82 mlptrain.log[193888] INFO Using 1 core(s) for MLP MD
2024-03-22 06:53:36 hpcnode82 mlptrain.log[193888] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:53:37 hpcnode82 mlptrain.log[193894] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 06:53:37 hpcnode82 mlptrain.log[193891] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 06:53:38 hpcnode82 mlptrain.log[193889] INFO Running MLP MD
2024-03-22 06:53:38 hpcnode82 mlptrain.log[193889] INFO Using 1 core(s) for MLP MD
2024-03-22 06:53:38 hpcnode82 mlptrain.log[193889] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:53:39 hpcnode82 mlptrain.log[193888] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 06:53:42 hpcnode82 mlptrain.log[193889] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 06:53:47 hpcnode82 mlptrain.log[193890] INFO Running MLP MD
2024-03-22 06:53:47 hpcnode82 mlptrain.log[193890] INFO Using 1 core(s) for MLP MD
2024-03-22 06:53:47 hpcnode82 mlptrain.log[193890] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:53:50 hpcnode82 mlptrain.log[193890] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 06:54:32 hpcnode82 mlptrain.log[193893] INFO Running MLP MD
2024-03-22 06:54:32 hpcnode82 mlptrain.log[193893] INFO Using 1 core(s) for MLP MD
2024-03-22 06:54:32 hpcnode82 mlptrain.log[193893] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:54:35 hpcnode82 mlptrain.log[193893] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 06:54:44 hpcnode82 mlptrain.log[193891] INFO Running MLP MD
2024-03-22 06:54:44 hpcnode82 mlptrain.log[193891] INFO Using 1 core(s) for MLP MD
2024-03-22 06:54:44 hpcnode82 mlptrain.log[193891] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:54:44 hpcnode82 mlptrain.log[193889] INFO Running MLP MD
2024-03-22 06:54:44 hpcnode82 mlptrain.log[193889] INFO Using 1 core(s) for MLP MD
2024-03-22 06:54:44 hpcnode82 mlptrain.log[193889] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:54:44 hpcnode82 mlptrain.log[193894] INFO Running MLP MD
2024-03-22 06:54:44 hpcnode82 mlptrain.log[193894] INFO Using 1 core(s) for MLP MD
2024-03-22 06:54:44 hpcnode82 mlptrain.log[193894] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:54:44 hpcnode82 mlptrain.log[193888] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 06:54:44 hpcnode82 autode.log.log[193888] INFO Calculation is in the gas phase
2024-03-22 06:54:44 hpcnode82 autode.log.log[193888] INFO Running calculation tmp_orca
2024-03-22 06:54:44 hpcnode82 autode.log.log[193888] INFO Generating input file(s) for tmp_orca
2024-03-22 06:54:44 hpcnode82 autode.log.log[193888] INFO No calculations have been performed here yet
2024-03-22 06:54:44 hpcnode82 autode.log.log[193888] INFO Running tmp_orca.inp using orca
2024-03-22 06:54:44 hpcnode82 autode.log.log[193888] INFO Setting the availability of ORCA
2024-03-22 06:54:44 hpcnode82 autode.log.log[193888] INFO ORCA is available
2024-03-22 06:54:44 hpcnode82 autode.log.log[193888] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp8a5b35tc
2024-03-22 06:54:44 hpcnode82 autode.log.log[193888] INFO Copying ['tmp_orca.inp']
2024-03-22 06:54:44 hpcnode82 autode.log.log[193888] INFO Function   ...running
2024-03-22 06:54:46 hpcnode82 mlptrain.log[193886] INFO Running MLP MD
2024-03-22 06:54:46 hpcnode82 mlptrain.log[193886] INFO Using 1 core(s) for MLP MD
2024-03-22 06:54:46 hpcnode82 mlptrain.log[193886] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:54:47 hpcnode82 mlptrain.log[193894] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 06:54:47 hpcnode82 mlptrain.log[193891] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 06:54:47 hpcnode82 mlptrain.log[193889] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 06:54:49 hpcnode82 mlptrain.log[193886] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 06:54:56 hpcnode82 mlptrain.log[193890] INFO Running MLP MD
2024-03-22 06:54:56 hpcnode82 mlptrain.log[193890] INFO Using 1 core(s) for MLP MD
2024-03-22 06:54:56 hpcnode82 mlptrain.log[193890] INFO Initialising initial velocities for 300.0 K
2024-03-22 06:54:59 hpcnode82 mlptrain.log[193890] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 06:56:02 hpcnode82 mlptrain.log[193893] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 06:56:03 hpcnode82 mlptrain.log[193893] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 06:56:03 hpcnode82 autode.log.log[193893] INFO Calculation is in the gas phase
2024-03-22 06:56:03 hpcnode82 autode.log.log[193893] INFO Running calculation tmp_orca
2024-03-22 06:56:03 hpcnode82 autode.log.log[193893] INFO Generating input file(s) for tmp_orca
2024-03-22 06:56:03 hpcnode82 autode.log.log[193893] INFO No calculations have been performed here yet
2024-03-22 06:56:03 hpcnode82 autode.log.log[193893] INFO Running tmp_orca.inp using orca
2024-03-22 06:56:03 hpcnode82 autode.log.log[193893] INFO Setting the availability of ORCA
2024-03-22 06:56:03 hpcnode82 autode.log.log[193893] INFO ORCA is available
2024-03-22 06:56:03 hpcnode82 autode.log.log[193893] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmplbjaikbr
2024-03-22 06:56:03 hpcnode82 autode.log.log[193893] INFO Copying ['tmp_orca.inp']
2024-03-22 06:56:03 hpcnode82 autode.log.log[193893] INFO Function   ...running
2024-03-22 06:56:12 hpcnode82 mlptrain.log[193891] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 06:56:12 hpcnode82 mlptrain.log[193889] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 06:56:17 hpcnode82 mlptrain.log[193886] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 06:56:18 hpcnode82 mlptrain.log[193890] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 06:56:21 hpcnode82 mlptrain.log[193894] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 07:31:58 hpcnode82 autode.log.log[193885] INFO            ...done
2024-03-22 07:31:58 hpcnode82 autode.log.log[193885] INFO Copying back tmp_orca.inp
2024-03-22 07:31:58 hpcnode82 autode.log.log[193885] INFO Copying back tmp_orca.out
2024-03-22 07:31:58 hpcnode82 autode.log.log[193885] INFO Copying back tmp_orca.xyz
2024-03-22 07:31:58 hpcnode82 autode.log.log[193885] INFO Removing temporary directory
2024-03-22 07:31:58 hpcnode82 autode.log.log[193885] INFO Keeping input files
2024-03-22 07:31:58 hpcnode82 autode.log.log[193885] INFO Setting output file lines
2024-03-22 07:31:58 hpcnode82 autode.log.log[193885] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 07:31:58 hpcnode82 autode.log.log[193885] INFO Getting gradients from tmp_orca.out
2024-03-22 07:31:58 hpcnode82 autode.log.log[193885] INFO Getting energy from tmp_orca.out
2024-03-22 07:31:58 hpcnode82 autode.log.log[193885] INFO Checking for tmp_orca.out normal termination
2024-03-22 07:31:58 hpcnode82 autode.log.log[193885] INFO orca terminated normally
2024-03-22 07:31:58 hpcnode82 autode.log.log[193885] INFO Getting atomic charges from tmp_orca.out
2024-03-22 07:35:52 hpcnode82 autode.log.log[193892] INFO            ...done
2024-03-22 07:35:52 hpcnode82 autode.log.log[193892] INFO Copying back tmp_orca.inp
2024-03-22 07:35:52 hpcnode82 autode.log.log[193892] INFO Copying back tmp_orca.out
2024-03-22 07:35:52 hpcnode82 autode.log.log[193892] INFO Copying back tmp_orca.xyz
2024-03-22 07:35:52 hpcnode82 autode.log.log[193892] INFO Removing temporary directory
2024-03-22 07:35:52 hpcnode82 autode.log.log[193892] INFO Keeping input files
2024-03-22 07:35:52 hpcnode82 autode.log.log[193892] INFO Setting output file lines
2024-03-22 07:35:52 hpcnode82 autode.log.log[193892] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 07:35:52 hpcnode82 autode.log.log[193892] INFO Getting gradients from tmp_orca.out
2024-03-22 07:35:52 hpcnode82 autode.log.log[193892] INFO Getting energy from tmp_orca.out
2024-03-22 07:35:52 hpcnode82 autode.log.log[193892] INFO Checking for tmp_orca.out normal termination
2024-03-22 07:35:52 hpcnode82 autode.log.log[193892] INFO orca terminated normally
2024-03-22 07:35:52 hpcnode82 autode.log.log[193892] INFO Getting atomic charges from tmp_orca.out
2024-03-22 07:39:11 hpcnode82 autode.log.log[193888] INFO            ...done
2024-03-22 07:39:11 hpcnode82 autode.log.log[193888] INFO Copying back tmp_orca.inp
2024-03-22 07:39:11 hpcnode82 autode.log.log[193888] INFO Copying back tmp_orca.out
2024-03-22 07:39:11 hpcnode82 autode.log.log[193888] INFO Copying back tmp_orca.xyz
2024-03-22 07:39:11 hpcnode82 autode.log.log[193888] INFO Removing temporary directory
2024-03-22 07:39:11 hpcnode82 autode.log.log[193888] INFO Keeping input files
2024-03-22 07:39:11 hpcnode82 autode.log.log[193888] INFO Setting output file lines
2024-03-22 07:39:11 hpcnode82 autode.log.log[193888] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 07:39:11 hpcnode82 autode.log.log[193888] INFO Getting gradients from tmp_orca.out
2024-03-22 07:39:11 hpcnode82 autode.log.log[193888] INFO Getting energy from tmp_orca.out
2024-03-22 07:39:11 hpcnode82 autode.log.log[193888] INFO Checking for tmp_orca.out normal termination
2024-03-22 07:39:11 hpcnode82 autode.log.log[193888] INFO orca terminated normally
2024-03-22 07:39:11 hpcnode82 autode.log.log[193888] INFO Getting atomic charges from tmp_orca.out
2024-03-22 07:41:03 hpcnode82 autode.log.log[193887] INFO            ...done
2024-03-22 07:41:03 hpcnode82 autode.log.log[193887] INFO Copying back tmp_orca.inp
2024-03-22 07:41:03 hpcnode82 autode.log.log[193887] INFO Copying back tmp_orca.out
2024-03-22 07:41:03 hpcnode82 autode.log.log[193887] INFO Copying back tmp_orca.xyz
2024-03-22 07:41:03 hpcnode82 autode.log.log[193887] INFO Removing temporary directory
2024-03-22 07:41:03 hpcnode82 autode.log.log[193887] INFO Keeping input files
2024-03-22 07:41:03 hpcnode82 autode.log.log[193887] INFO Setting output file lines
2024-03-22 07:41:03 hpcnode82 autode.log.log[193887] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 07:41:03 hpcnode82 autode.log.log[193887] INFO Getting gradients from tmp_orca.out
2024-03-22 07:41:03 hpcnode82 autode.log.log[193887] INFO Getting energy from tmp_orca.out
2024-03-22 07:41:03 hpcnode82 autode.log.log[193887] INFO Checking for tmp_orca.out normal termination
2024-03-22 07:41:03 hpcnode82 autode.log.log[193887] INFO orca terminated normally
2024-03-22 07:41:03 hpcnode82 autode.log.log[193887] INFO Getting atomic charges from tmp_orca.out
2024-03-22 07:43:22 hpcnode82 autode.log.log[193893] INFO            ...done
2024-03-22 07:43:22 hpcnode82 autode.log.log[193893] INFO Copying back tmp_orca.inp
2024-03-22 07:43:22 hpcnode82 autode.log.log[193893] INFO Copying back tmp_orca.out
2024-03-22 07:43:22 hpcnode82 autode.log.log[193893] INFO Copying back tmp_orca.xyz
2024-03-22 07:43:22 hpcnode82 autode.log.log[193893] INFO Removing temporary directory
2024-03-22 07:43:22 hpcnode82 autode.log.log[193893] INFO Keeping input files
2024-03-22 07:43:22 hpcnode82 autode.log.log[193893] INFO Setting output file lines
2024-03-22 07:43:22 hpcnode82 autode.log.log[193893] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 07:43:22 hpcnode82 autode.log.log[193893] INFO Getting gradients from tmp_orca.out
2024-03-22 07:43:22 hpcnode82 autode.log.log[193893] INFO Getting energy from tmp_orca.out
2024-03-22 07:43:22 hpcnode82 autode.log.log[193893] INFO Checking for tmp_orca.out normal termination
2024-03-22 07:43:22 hpcnode82 autode.log.log[193893] INFO orca terminated normally
2024-03-22 07:43:22 hpcnode82 autode.log.log[193893] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-22 07:43:23 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-22 07:43:23 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-22 07:43:23 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-22 07:43:23 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-22 07:43:23 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *133* training data
2024-03-22 07:47:31 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 4.1 m
2024-03-22 07:47:31 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-22 07:47:34 hpcnode82 mlptrain.log[199292] INFO Running an extra 1600.0 fs of MD
2024-03-22 07:47:34 hpcnode82 mlptrain.log[199292] INFO Running MLP MD
2024-03-22 07:47:34 hpcnode82 mlptrain.log[199292] INFO Using 1 core(s) for MLP MD
2024-03-22 07:47:34 hpcnode82 mlptrain.log[199292] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:47:35 hpcnode82 mlptrain.log[199296] INFO Running an extra 1600.0 fs of MD
2024-03-22 07:47:35 hpcnode82 mlptrain.log[199296] INFO Running MLP MD
2024-03-22 07:47:35 hpcnode82 mlptrain.log[199296] INFO Using 1 core(s) for MLP MD
2024-03-22 07:47:35 hpcnode82 mlptrain.log[199296] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:47:35 hpcnode82 mlptrain.log[199294] INFO Running an extra 1600.0 fs of MD
2024-03-22 07:47:35 hpcnode82 mlptrain.log[199294] INFO Running MLP MD
2024-03-22 07:47:35 hpcnode82 mlptrain.log[199294] INFO Using 1 core(s) for MLP MD
2024-03-22 07:47:35 hpcnode82 mlptrain.log[199294] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:47:35 hpcnode82 mlptrain.log[199297] INFO Running an extra 1600.0 fs of MD
2024-03-22 07:47:35 hpcnode82 mlptrain.log[199297] INFO Running MLP MD
2024-03-22 07:47:35 hpcnode82 mlptrain.log[199297] INFO Using 1 core(s) for MLP MD
2024-03-22 07:47:35 hpcnode82 mlptrain.log[199297] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:47:36 hpcnode82 mlptrain.log[199301] INFO Running an extra 1600.0 fs of MD
2024-03-22 07:47:36 hpcnode82 mlptrain.log[199301] INFO Running MLP MD
2024-03-22 07:47:36 hpcnode82 mlptrain.log[199301] INFO Using 1 core(s) for MLP MD
2024-03-22 07:47:36 hpcnode82 mlptrain.log[199301] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:47:37 hpcnode82 mlptrain.log[199298] INFO Running an extra 1600.0 fs of MD
2024-03-22 07:47:37 hpcnode82 mlptrain.log[199298] INFO Running MLP MD
2024-03-22 07:47:37 hpcnode82 mlptrain.log[199298] INFO Using 1 core(s) for MLP MD
2024-03-22 07:47:37 hpcnode82 mlptrain.log[199298] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:47:38 hpcnode82 mlptrain.log[199295] INFO Running an extra 1600.0 fs of MD
2024-03-22 07:47:38 hpcnode82 mlptrain.log[199295] INFO Running MLP MD
2024-03-22 07:47:38 hpcnode82 mlptrain.log[199295] INFO Using 1 core(s) for MLP MD
2024-03-22 07:47:38 hpcnode82 mlptrain.log[199295] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:47:39 hpcnode82 mlptrain.log[199299] INFO Running an extra 1600.0 fs of MD
2024-03-22 07:47:39 hpcnode82 mlptrain.log[199299] INFO Running MLP MD
2024-03-22 07:47:39 hpcnode82 mlptrain.log[199299] INFO Using 1 core(s) for MLP MD
2024-03-22 07:47:39 hpcnode82 mlptrain.log[199299] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:47:40 hpcnode82 mlptrain.log[199293] INFO Running an extra 1600.0 fs of MD
2024-03-22 07:47:40 hpcnode82 mlptrain.log[199293] INFO Running MLP MD
2024-03-22 07:47:40 hpcnode82 mlptrain.log[199293] INFO Using 1 core(s) for MLP MD
2024-03-22 07:47:40 hpcnode82 mlptrain.log[199293] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:47:42 hpcnode82 mlptrain.log[199300] INFO Running an extra 1600.0 fs of MD
2024-03-22 07:47:42 hpcnode82 mlptrain.log[199300] INFO Running MLP MD
2024-03-22 07:47:42 hpcnode82 mlptrain.log[199300] INFO Using 1 core(s) for MLP MD
2024-03-22 07:47:42 hpcnode82 mlptrain.log[199300] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-22 07:51:09 hpcnode82 mlptrain.log[199296] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 07:51:09 hpcnode82 mlptrain.log[199294] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 07:51:10 hpcnode82 mlptrain.log[199301] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 07:51:11 hpcnode82 mlptrain.log[199292] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 07:51:13 hpcnode82 mlptrain.log[199298] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 07:51:14 hpcnode82 mlptrain.log[199299] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 07:51:15 hpcnode82 mlptrain.log[199293] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 07:51:17 hpcnode82 mlptrain.log[199300] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 07:51:19 hpcnode82 mlptrain.log[199297] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 07:51:21 hpcnode82 mlptrain.log[199295] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 07:52:58 hpcnode82 mlptrain.log[199294] INFO Running MLP MD
2024-03-22 07:52:58 hpcnode82 mlptrain.log[199294] INFO Using 1 core(s) for MLP MD
2024-03-22 07:52:58 hpcnode82 mlptrain.log[199294] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:52:59 hpcnode82 mlptrain.log[199293] INFO Running MLP MD
2024-03-22 07:52:59 hpcnode82 mlptrain.log[199293] INFO Using 1 core(s) for MLP MD
2024-03-22 07:52:59 hpcnode82 mlptrain.log[199293] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:52:59 hpcnode82 mlptrain.log[199296] INFO Running MLP MD
2024-03-22 07:52:59 hpcnode82 mlptrain.log[199296] INFO Using 1 core(s) for MLP MD
2024-03-22 07:52:59 hpcnode82 mlptrain.log[199296] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:00 hpcnode82 mlptrain.log[199300] INFO Running MLP MD
2024-03-22 07:53:00 hpcnode82 mlptrain.log[199300] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:00 hpcnode82 mlptrain.log[199300] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:01 hpcnode82 mlptrain.log[199301] INFO Running MLP MD
2024-03-22 07:53:01 hpcnode82 mlptrain.log[199301] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:01 hpcnode82 mlptrain.log[199301] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:01 hpcnode82 mlptrain.log[199294] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 07:53:02 hpcnode82 mlptrain.log[199293] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 07:53:02 hpcnode82 mlptrain.log[199296] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 07:53:03 hpcnode82 mlptrain.log[199294] INFO Running MLP MD
2024-03-22 07:53:03 hpcnode82 mlptrain.log[199294] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:03 hpcnode82 mlptrain.log[199294] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:03 hpcnode82 mlptrain.log[199300] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 07:53:04 hpcnode82 mlptrain.log[199301] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 07:53:04 hpcnode82 mlptrain.log[199296] INFO Running MLP MD
2024-03-22 07:53:04 hpcnode82 mlptrain.log[199296] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:04 hpcnode82 mlptrain.log[199296] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:04 hpcnode82 mlptrain.log[199293] INFO Running MLP MD
2024-03-22 07:53:04 hpcnode82 mlptrain.log[199293] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:04 hpcnode82 mlptrain.log[199293] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:04 hpcnode82 mlptrain.log[199300] INFO Running MLP MD
2024-03-22 07:53:04 hpcnode82 mlptrain.log[199300] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:04 hpcnode82 mlptrain.log[199300] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:05 hpcnode82 mlptrain.log[199301] INFO Running MLP MD
2024-03-22 07:53:05 hpcnode82 mlptrain.log[199301] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:05 hpcnode82 mlptrain.log[199301] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:05 hpcnode82 mlptrain.log[199294] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 07:53:06 hpcnode82 mlptrain.log[199297] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 07:53:06 hpcnode82 autode.log.log[199297] INFO Calculation is in the gas phase
2024-03-22 07:53:06 hpcnode82 autode.log.log[199297] INFO Running calculation tmp_orca
2024-03-22 07:53:06 hpcnode82 autode.log.log[199297] INFO Generating input file(s) for tmp_orca
2024-03-22 07:53:06 hpcnode82 autode.log.log[199297] INFO No calculations have been performed here yet
2024-03-22 07:53:06 hpcnode82 autode.log.log[199297] INFO Running tmp_orca.inp using orca
2024-03-22 07:53:06 hpcnode82 autode.log.log[199297] INFO Setting the availability of ORCA
2024-03-22 07:53:06 hpcnode82 autode.log.log[199297] INFO ORCA is available
2024-03-22 07:53:06 hpcnode82 autode.log.log[199297] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmps18hysmp
2024-03-22 07:53:06 hpcnode82 autode.log.log[199297] INFO Copying ['tmp_orca.inp']
2024-03-22 07:53:06 hpcnode82 autode.log.log[199297] INFO Function   ...running
2024-03-22 07:53:06 hpcnode82 mlptrain.log[199296] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 07:53:07 hpcnode82 mlptrain.log[199293] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 07:53:07 hpcnode82 mlptrain.log[199292] INFO Running MLP MD
2024-03-22 07:53:07 hpcnode82 mlptrain.log[199292] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:07 hpcnode82 mlptrain.log[199292] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:07 hpcnode82 mlptrain.log[199300] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 07:53:08 hpcnode82 mlptrain.log[199301] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 07:53:08 hpcnode82 mlptrain.log[199294] INFO Running MLP MD
2024-03-22 07:53:08 hpcnode82 mlptrain.log[199294] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:08 hpcnode82 mlptrain.log[199294] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:09 hpcnode82 mlptrain.log[199299] INFO Running MLP MD
2024-03-22 07:53:09 hpcnode82 mlptrain.log[199299] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:09 hpcnode82 mlptrain.log[199299] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:09 hpcnode82 mlptrain.log[199296] INFO Running MLP MD
2024-03-22 07:53:09 hpcnode82 mlptrain.log[199296] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:09 hpcnode82 mlptrain.log[199296] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:09 hpcnode82 mlptrain.log[199293] INFO Running MLP MD
2024-03-22 07:53:09 hpcnode82 mlptrain.log[199293] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:09 hpcnode82 mlptrain.log[199293] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:10 hpcnode82 mlptrain.log[199300] INFO Running MLP MD
2024-03-22 07:53:10 hpcnode82 mlptrain.log[199300] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:10 hpcnode82 mlptrain.log[199300] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:10 hpcnode82 mlptrain.log[199295] INFO Running MLP MD
2024-03-22 07:53:10 hpcnode82 mlptrain.log[199295] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:10 hpcnode82 mlptrain.log[199295] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:10 hpcnode82 mlptrain.log[199292] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 07:53:10 hpcnode82 mlptrain.log[199301] INFO Running MLP MD
2024-03-22 07:53:10 hpcnode82 mlptrain.log[199301] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:10 hpcnode82 mlptrain.log[199301] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:12 hpcnode82 mlptrain.log[199292] INFO Running MLP MD
2024-03-22 07:53:12 hpcnode82 mlptrain.log[199292] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:12 hpcnode82 mlptrain.log[199292] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:12 hpcnode82 mlptrain.log[199294] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 07:53:12 hpcnode82 mlptrain.log[199299] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 07:53:12 hpcnode82 mlptrain.log[199293] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 07:53:13 hpcnode82 mlptrain.log[199296] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 07:53:13 hpcnode82 mlptrain.log[199298] INFO Running MLP MD
2024-03-22 07:53:13 hpcnode82 mlptrain.log[199298] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:13 hpcnode82 mlptrain.log[199298] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:13 hpcnode82 mlptrain.log[199295] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 07:53:13 hpcnode82 mlptrain.log[199300] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 07:53:13 hpcnode82 mlptrain.log[199299] INFO Running MLP MD
2024-03-22 07:53:13 hpcnode82 mlptrain.log[199299] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:13 hpcnode82 mlptrain.log[199299] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:14 hpcnode82 mlptrain.log[199301] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 07:53:14 hpcnode82 mlptrain.log[199295] INFO Running MLP MD
2024-03-22 07:53:14 hpcnode82 mlptrain.log[199295] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:14 hpcnode82 mlptrain.log[199295] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:15 hpcnode82 mlptrain.log[199292] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 07:53:15 hpcnode82 mlptrain.log[199298] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 07:53:16 hpcnode82 mlptrain.log[199299] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 07:53:17 hpcnode82 mlptrain.log[199298] INFO Running MLP MD
2024-03-22 07:53:17 hpcnode82 mlptrain.log[199298] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:17 hpcnode82 mlptrain.log[199298] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:17 hpcnode82 mlptrain.log[199292] INFO Running MLP MD
2024-03-22 07:53:17 hpcnode82 mlptrain.log[199292] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:17 hpcnode82 mlptrain.log[199292] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:18 hpcnode82 mlptrain.log[199295] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 07:53:18 hpcnode82 mlptrain.log[199294] INFO Running MLP MD
2024-03-22 07:53:18 hpcnode82 mlptrain.log[199294] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:18 hpcnode82 mlptrain.log[199294] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:18 hpcnode82 mlptrain.log[199293] INFO Running MLP MD
2024-03-22 07:53:18 hpcnode82 mlptrain.log[199293] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:18 hpcnode82 mlptrain.log[199293] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:19 hpcnode82 mlptrain.log[199296] INFO Running MLP MD
2024-03-22 07:53:19 hpcnode82 mlptrain.log[199296] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:19 hpcnode82 mlptrain.log[199296] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:19 hpcnode82 mlptrain.log[199299] INFO Running MLP MD
2024-03-22 07:53:19 hpcnode82 mlptrain.log[199299] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:19 hpcnode82 mlptrain.log[199299] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:19 hpcnode82 mlptrain.log[199300] INFO Running MLP MD
2024-03-22 07:53:19 hpcnode82 mlptrain.log[199300] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:19 hpcnode82 mlptrain.log[199300] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:20 hpcnode82 mlptrain.log[199301] INFO Running MLP MD
2024-03-22 07:53:20 hpcnode82 mlptrain.log[199301] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:20 hpcnode82 mlptrain.log[199301] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:20 hpcnode82 mlptrain.log[199298] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 07:53:20 hpcnode82 mlptrain.log[199295] INFO Running MLP MD
2024-03-22 07:53:20 hpcnode82 mlptrain.log[199295] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:20 hpcnode82 mlptrain.log[199295] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:21 hpcnode82 mlptrain.log[199292] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 07:53:21 hpcnode82 mlptrain.log[199294] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 07:53:21 hpcnode82 mlptrain.log[199296] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 07:53:22 hpcnode82 mlptrain.log[199293] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 07:53:22 hpcnode82 mlptrain.log[199299] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 07:53:22 hpcnode82 mlptrain.log[199298] INFO Running MLP MD
2024-03-22 07:53:22 hpcnode82 mlptrain.log[199298] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:22 hpcnode82 mlptrain.log[199298] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:23 hpcnode82 mlptrain.log[199300] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 07:53:23 hpcnode82 mlptrain.log[199301] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 07:53:23 hpcnode82 mlptrain.log[199295] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 07:53:26 hpcnode82 mlptrain.log[199298] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 07:53:27 hpcnode82 mlptrain.log[199292] INFO Running MLP MD
2024-03-22 07:53:27 hpcnode82 mlptrain.log[199292] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:27 hpcnode82 mlptrain.log[199292] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:28 hpcnode82 mlptrain.log[199299] INFO Running MLP MD
2024-03-22 07:53:28 hpcnode82 mlptrain.log[199299] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:28 hpcnode82 mlptrain.log[199299] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:30 hpcnode82 mlptrain.log[199295] INFO Running MLP MD
2024-03-22 07:53:30 hpcnode82 mlptrain.log[199295] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:30 hpcnode82 mlptrain.log[199295] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:30 hpcnode82 mlptrain.log[199292] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 07:53:31 hpcnode82 mlptrain.log[199299] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 07:53:32 hpcnode82 mlptrain.log[199298] INFO Running MLP MD
2024-03-22 07:53:32 hpcnode82 mlptrain.log[199298] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:32 hpcnode82 mlptrain.log[199298] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:33 hpcnode82 mlptrain.log[199295] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 07:53:34 hpcnode82 mlptrain.log[199293] INFO Running MLP MD
2024-03-22 07:53:34 hpcnode82 mlptrain.log[199293] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:34 hpcnode82 mlptrain.log[199293] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:34 hpcnode82 mlptrain.log[199294] INFO Running MLP MD
2024-03-22 07:53:34 hpcnode82 mlptrain.log[199294] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:34 hpcnode82 mlptrain.log[199294] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:34 hpcnode82 mlptrain.log[199296] INFO Running MLP MD
2024-03-22 07:53:34 hpcnode82 mlptrain.log[199296] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:34 hpcnode82 mlptrain.log[199296] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:35 hpcnode82 mlptrain.log[199300] INFO Running MLP MD
2024-03-22 07:53:35 hpcnode82 mlptrain.log[199300] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:35 hpcnode82 mlptrain.log[199300] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:35 hpcnode82 mlptrain.log[199298] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 07:53:35 hpcnode82 mlptrain.log[199301] INFO Running MLP MD
2024-03-22 07:53:35 hpcnode82 mlptrain.log[199301] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:35 hpcnode82 mlptrain.log[199301] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:36 hpcnode82 mlptrain.log[199293] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 07:53:37 hpcnode82 mlptrain.log[199294] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 07:53:38 hpcnode82 mlptrain.log[199301] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 07:53:38 hpcnode82 mlptrain.log[199296] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 07:53:38 hpcnode82 mlptrain.log[199300] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 07:53:43 hpcnode82 mlptrain.log[199292] INFO Running MLP MD
2024-03-22 07:53:43 hpcnode82 mlptrain.log[199292] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:43 hpcnode82 mlptrain.log[199292] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:44 hpcnode82 mlptrain.log[199299] INFO Running MLP MD
2024-03-22 07:53:44 hpcnode82 mlptrain.log[199299] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:44 hpcnode82 mlptrain.log[199299] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:46 hpcnode82 mlptrain.log[199292] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 07:53:46 hpcnode82 mlptrain.log[199295] INFO Running MLP MD
2024-03-22 07:53:46 hpcnode82 mlptrain.log[199295] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:46 hpcnode82 mlptrain.log[199295] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:47 hpcnode82 mlptrain.log[199299] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 07:53:47 hpcnode82 mlptrain.log[199298] INFO Running MLP MD
2024-03-22 07:53:47 hpcnode82 mlptrain.log[199298] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:47 hpcnode82 mlptrain.log[199298] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:49 hpcnode82 mlptrain.log[199295] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 07:53:50 hpcnode82 mlptrain.log[199298] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 07:53:52 hpcnode82 mlptrain.log[199293] INFO Running MLP MD
2024-03-22 07:53:52 hpcnode82 mlptrain.log[199293] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:52 hpcnode82 mlptrain.log[199293] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:53 hpcnode82 mlptrain.log[199294] INFO Running MLP MD
2024-03-22 07:53:53 hpcnode82 mlptrain.log[199294] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:53 hpcnode82 mlptrain.log[199294] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:54 hpcnode82 mlptrain.log[199296] INFO Running MLP MD
2024-03-22 07:53:54 hpcnode82 mlptrain.log[199296] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:54 hpcnode82 mlptrain.log[199296] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:54 hpcnode82 mlptrain.log[199301] INFO Running MLP MD
2024-03-22 07:53:54 hpcnode82 mlptrain.log[199300] INFO Running MLP MD
2024-03-22 07:53:54 hpcnode82 mlptrain.log[199301] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:54 hpcnode82 mlptrain.log[199301] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:54 hpcnode82 mlptrain.log[199300] INFO Using 1 core(s) for MLP MD
2024-03-22 07:53:54 hpcnode82 mlptrain.log[199300] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:53:55 hpcnode82 mlptrain.log[199293] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 07:53:57 hpcnode82 mlptrain.log[199300] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 07:53:57 hpcnode82 mlptrain.log[199294] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 07:53:57 hpcnode82 mlptrain.log[199296] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 07:53:57 hpcnode82 mlptrain.log[199301] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 07:54:02 hpcnode82 mlptrain.log[199292] INFO Running MLP MD
2024-03-22 07:54:02 hpcnode82 mlptrain.log[199292] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:02 hpcnode82 mlptrain.log[199292] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:03 hpcnode82 mlptrain.log[199299] INFO Running MLP MD
2024-03-22 07:54:03 hpcnode82 mlptrain.log[199299] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:03 hpcnode82 mlptrain.log[199299] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:05 hpcnode82 mlptrain.log[199292] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 07:54:05 hpcnode82 mlptrain.log[199295] INFO Running MLP MD
2024-03-22 07:54:05 hpcnode82 mlptrain.log[199295] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:05 hpcnode82 mlptrain.log[199295] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:06 hpcnode82 mlptrain.log[199299] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 07:54:06 hpcnode82 mlptrain.log[199298] INFO Running MLP MD
2024-03-22 07:54:06 hpcnode82 mlptrain.log[199298] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:06 hpcnode82 mlptrain.log[199298] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:09 hpcnode82 mlptrain.log[199295] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 07:54:09 hpcnode82 mlptrain.log[199298] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 07:54:16 hpcnode82 mlptrain.log[199293] INFO Running MLP MD
2024-03-22 07:54:16 hpcnode82 mlptrain.log[199293] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:16 hpcnode82 mlptrain.log[199293] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:17 hpcnode82 mlptrain.log[199296] INFO Running MLP MD
2024-03-22 07:54:17 hpcnode82 mlptrain.log[199296] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:17 hpcnode82 mlptrain.log[199296] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:18 hpcnode82 mlptrain.log[199301] INFO Running MLP MD
2024-03-22 07:54:18 hpcnode82 mlptrain.log[199301] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:18 hpcnode82 mlptrain.log[199301] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:18 hpcnode82 mlptrain.log[199300] INFO Running MLP MD
2024-03-22 07:54:18 hpcnode82 mlptrain.log[199300] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:18 hpcnode82 mlptrain.log[199300] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:18 hpcnode82 mlptrain.log[199294] INFO Running MLP MD
2024-03-22 07:54:18 hpcnode82 mlptrain.log[199294] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:18 hpcnode82 mlptrain.log[199294] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:19 hpcnode82 mlptrain.log[199293] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 07:54:21 hpcnode82 mlptrain.log[199296] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 07:54:21 hpcnode82 mlptrain.log[199300] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 07:54:21 hpcnode82 mlptrain.log[199301] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 07:54:21 hpcnode82 mlptrain.log[199294] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 07:54:26 hpcnode82 mlptrain.log[199292] INFO Running MLP MD
2024-03-22 07:54:26 hpcnode82 mlptrain.log[199292] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:26 hpcnode82 mlptrain.log[199292] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:26 hpcnode82 mlptrain.log[199299] INFO Running MLP MD
2024-03-22 07:54:26 hpcnode82 mlptrain.log[199299] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:26 hpcnode82 mlptrain.log[199299] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:29 hpcnode82 mlptrain.log[199292] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 07:54:29 hpcnode82 mlptrain.log[199295] INFO Running MLP MD
2024-03-22 07:54:29 hpcnode82 mlptrain.log[199295] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:29 hpcnode82 mlptrain.log[199295] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:29 hpcnode82 mlptrain.log[199299] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 07:54:30 hpcnode82 mlptrain.log[199298] INFO Running MLP MD
2024-03-22 07:54:30 hpcnode82 mlptrain.log[199298] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:30 hpcnode82 mlptrain.log[199298] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:33 hpcnode82 mlptrain.log[199295] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 07:54:33 hpcnode82 mlptrain.log[199298] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 07:54:47 hpcnode82 mlptrain.log[199293] INFO Running MLP MD
2024-03-22 07:54:47 hpcnode82 mlptrain.log[199293] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:47 hpcnode82 mlptrain.log[199293] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:48 hpcnode82 mlptrain.log[199296] INFO Running MLP MD
2024-03-22 07:54:48 hpcnode82 mlptrain.log[199296] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:48 hpcnode82 mlptrain.log[199296] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:48 hpcnode82 mlptrain.log[199301] INFO Running MLP MD
2024-03-22 07:54:48 hpcnode82 mlptrain.log[199301] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:48 hpcnode82 mlptrain.log[199301] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:49 hpcnode82 mlptrain.log[199300] INFO Running MLP MD
2024-03-22 07:54:49 hpcnode82 mlptrain.log[199300] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:49 hpcnode82 mlptrain.log[199300] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:49 hpcnode82 mlptrain.log[199294] INFO Running MLP MD
2024-03-22 07:54:49 hpcnode82 mlptrain.log[199294] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:49 hpcnode82 mlptrain.log[199294] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:50 hpcnode82 mlptrain.log[199293] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 07:54:51 hpcnode82 mlptrain.log[199296] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 07:54:52 hpcnode82 mlptrain.log[199301] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 07:54:52 hpcnode82 mlptrain.log[199300] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 07:54:52 hpcnode82 mlptrain.log[199294] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 07:54:58 hpcnode82 mlptrain.log[199299] INFO Running MLP MD
2024-03-22 07:54:58 hpcnode82 mlptrain.log[199299] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:58 hpcnode82 mlptrain.log[199299] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:54:58 hpcnode82 mlptrain.log[199292] INFO Running MLP MD
2024-03-22 07:54:58 hpcnode82 mlptrain.log[199292] INFO Using 1 core(s) for MLP MD
2024-03-22 07:54:58 hpcnode82 mlptrain.log[199292] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:55:00 hpcnode82 mlptrain.log[199299] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 07:55:01 hpcnode82 mlptrain.log[199295] INFO Running MLP MD
2024-03-22 07:55:01 hpcnode82 mlptrain.log[199295] INFO Using 1 core(s) for MLP MD
2024-03-22 07:55:01 hpcnode82 mlptrain.log[199295] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:55:01 hpcnode82 mlptrain.log[199298] INFO Running MLP MD
2024-03-22 07:55:01 hpcnode82 mlptrain.log[199298] INFO Using 1 core(s) for MLP MD
2024-03-22 07:55:01 hpcnode82 mlptrain.log[199298] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:55:01 hpcnode82 mlptrain.log[199292] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 07:55:04 hpcnode82 mlptrain.log[199295] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 07:55:04 hpcnode82 mlptrain.log[199298] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 07:55:27 hpcnode82 mlptrain.log[199293] INFO Running MLP MD
2024-03-22 07:55:27 hpcnode82 mlptrain.log[199293] INFO Using 1 core(s) for MLP MD
2024-03-22 07:55:27 hpcnode82 mlptrain.log[199293] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:55:29 hpcnode82 mlptrain.log[199301] INFO Running MLP MD
2024-03-22 07:55:29 hpcnode82 mlptrain.log[199301] INFO Using 1 core(s) for MLP MD
2024-03-22 07:55:29 hpcnode82 mlptrain.log[199301] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:55:29 hpcnode82 mlptrain.log[199296] INFO Running MLP MD
2024-03-22 07:55:29 hpcnode82 mlptrain.log[199296] INFO Using 1 core(s) for MLP MD
2024-03-22 07:55:29 hpcnode82 mlptrain.log[199296] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:55:30 hpcnode82 mlptrain.log[199293] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 07:55:30 hpcnode82 mlptrain.log[199300] INFO Running MLP MD
2024-03-22 07:55:30 hpcnode82 mlptrain.log[199300] INFO Using 1 core(s) for MLP MD
2024-03-22 07:55:30 hpcnode82 mlptrain.log[199300] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:55:31 hpcnode82 mlptrain.log[199294] INFO Running MLP MD
2024-03-22 07:55:31 hpcnode82 mlptrain.log[199294] INFO Using 1 core(s) for MLP MD
2024-03-22 07:55:31 hpcnode82 mlptrain.log[199294] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:55:32 hpcnode82 mlptrain.log[199301] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 07:55:33 hpcnode82 mlptrain.log[199296] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 07:55:33 hpcnode82 mlptrain.log[199300] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 07:55:34 hpcnode82 mlptrain.log[199294] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 07:55:38 hpcnode82 mlptrain.log[199299] INFO Running MLP MD
2024-03-22 07:55:38 hpcnode82 mlptrain.log[199299] INFO Using 1 core(s) for MLP MD
2024-03-22 07:55:38 hpcnode82 mlptrain.log[199299] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:55:38 hpcnode82 mlptrain.log[199292] INFO Running MLP MD
2024-03-22 07:55:38 hpcnode82 mlptrain.log[199292] INFO Using 1 core(s) for MLP MD
2024-03-22 07:55:38 hpcnode82 mlptrain.log[199292] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:55:40 hpcnode82 mlptrain.log[199299] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 07:55:42 hpcnode82 mlptrain.log[199292] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 07:55:42 hpcnode82 mlptrain.log[199298] INFO Running MLP MD
2024-03-22 07:55:42 hpcnode82 mlptrain.log[199298] INFO Using 1 core(s) for MLP MD
2024-03-22 07:55:42 hpcnode82 mlptrain.log[199298] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:55:42 hpcnode82 mlptrain.log[199295] INFO Running MLP MD
2024-03-22 07:55:42 hpcnode82 mlptrain.log[199295] INFO Using 1 core(s) for MLP MD
2024-03-22 07:55:42 hpcnode82 mlptrain.log[199295] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:55:45 hpcnode82 mlptrain.log[199295] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 07:55:45 hpcnode82 mlptrain.log[199298] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 07:56:22 hpcnode82 mlptrain.log[199301] INFO Running MLP MD
2024-03-22 07:56:22 hpcnode82 mlptrain.log[199296] INFO Running MLP MD
2024-03-22 07:56:22 hpcnode82 mlptrain.log[199301] INFO Using 1 core(s) for MLP MD
2024-03-22 07:56:22 hpcnode82 mlptrain.log[199301] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:56:22 hpcnode82 mlptrain.log[199296] INFO Using 1 core(s) for MLP MD
2024-03-22 07:56:22 hpcnode82 mlptrain.log[199296] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:56:22 hpcnode82 mlptrain.log[199293] INFO Running MLP MD
2024-03-22 07:56:22 hpcnode82 mlptrain.log[199293] INFO Using 1 core(s) for MLP MD
2024-03-22 07:56:22 hpcnode82 mlptrain.log[199293] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:56:24 hpcnode82 mlptrain.log[199300] INFO Running MLP MD
2024-03-22 07:56:24 hpcnode82 mlptrain.log[199300] INFO Using 1 core(s) for MLP MD
2024-03-22 07:56:24 hpcnode82 mlptrain.log[199300] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:56:25 hpcnode82 mlptrain.log[199301] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 07:56:25 hpcnode82 mlptrain.log[199296] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 07:56:25 hpcnode82 mlptrain.log[199293] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 07:56:27 hpcnode82 mlptrain.log[199294] INFO Running MLP MD
2024-03-22 07:56:27 hpcnode82 mlptrain.log[199294] INFO Using 1 core(s) for MLP MD
2024-03-22 07:56:27 hpcnode82 mlptrain.log[199294] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:56:27 hpcnode82 mlptrain.log[199300] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 07:56:29 hpcnode82 mlptrain.log[199292] INFO Running MLP MD
2024-03-22 07:56:29 hpcnode82 mlptrain.log[199292] INFO Using 1 core(s) for MLP MD
2024-03-22 07:56:29 hpcnode82 mlptrain.log[199292] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:56:30 hpcnode82 mlptrain.log[199299] INFO Running MLP MD
2024-03-22 07:56:30 hpcnode82 mlptrain.log[199299] INFO Using 1 core(s) for MLP MD
2024-03-22 07:56:30 hpcnode82 mlptrain.log[199299] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:56:30 hpcnode82 mlptrain.log[199294] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 07:56:31 hpcnode82 mlptrain.log[199298] INFO Running MLP MD
2024-03-22 07:56:31 hpcnode82 mlptrain.log[199298] INFO Using 1 core(s) for MLP MD
2024-03-22 07:56:31 hpcnode82 mlptrain.log[199298] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:56:32 hpcnode82 mlptrain.log[199292] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 07:56:33 hpcnode82 mlptrain.log[199299] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 07:56:34 hpcnode82 mlptrain.log[199298] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 07:56:35 hpcnode82 mlptrain.log[199295] INFO Running MLP MD
2024-03-22 07:56:35 hpcnode82 mlptrain.log[199295] INFO Using 1 core(s) for MLP MD
2024-03-22 07:56:35 hpcnode82 mlptrain.log[199295] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:56:38 hpcnode82 mlptrain.log[199295] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 07:57:27 hpcnode82 mlptrain.log[199296] INFO Running MLP MD
2024-03-22 07:57:27 hpcnode82 mlptrain.log[199296] INFO Using 1 core(s) for MLP MD
2024-03-22 07:57:27 hpcnode82 mlptrain.log[199296] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:57:28 hpcnode82 mlptrain.log[199301] INFO Running MLP MD
2024-03-22 07:57:28 hpcnode82 mlptrain.log[199301] INFO Using 1 core(s) for MLP MD
2024-03-22 07:57:28 hpcnode82 mlptrain.log[199301] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:57:30 hpcnode82 mlptrain.log[199296] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 07:57:31 hpcnode82 mlptrain.log[199301] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 07:57:34 hpcnode82 mlptrain.log[199293] INFO Running MLP MD
2024-03-22 07:57:34 hpcnode82 mlptrain.log[199293] INFO Using 1 core(s) for MLP MD
2024-03-22 07:57:34 hpcnode82 mlptrain.log[199293] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:57:34 hpcnode82 mlptrain.log[199294] INFO Running MLP MD
2024-03-22 07:57:34 hpcnode82 mlptrain.log[199294] INFO Using 1 core(s) for MLP MD
2024-03-22 07:57:34 hpcnode82 mlptrain.log[199294] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:57:34 hpcnode82 mlptrain.log[199299] INFO Running MLP MD
2024-03-22 07:57:34 hpcnode82 mlptrain.log[199299] INFO Using 1 core(s) for MLP MD
2024-03-22 07:57:34 hpcnode82 mlptrain.log[199299] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:57:36 hpcnode82 mlptrain.log[199300] INFO Running MLP MD
2024-03-22 07:57:36 hpcnode82 mlptrain.log[199300] INFO Using 1 core(s) for MLP MD
2024-03-22 07:57:36 hpcnode82 mlptrain.log[199300] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:57:36 hpcnode82 mlptrain.log[199293] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 07:57:37 hpcnode82 mlptrain.log[199294] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 07:57:37 hpcnode82 mlptrain.log[199299] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 07:57:37 hpcnode82 mlptrain.log[199298] INFO Running MLP MD
2024-03-22 07:57:37 hpcnode82 mlptrain.log[199298] INFO Using 1 core(s) for MLP MD
2024-03-22 07:57:37 hpcnode82 mlptrain.log[199298] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:57:39 hpcnode82 mlptrain.log[199300] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 07:57:40 hpcnode82 mlptrain.log[199292] INFO Running MLP MD
2024-03-22 07:57:40 hpcnode82 mlptrain.log[199292] INFO Using 1 core(s) for MLP MD
2024-03-22 07:57:40 hpcnode82 mlptrain.log[199292] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:57:40 hpcnode82 mlptrain.log[199298] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 07:57:42 hpcnode82 mlptrain.log[199292] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 07:57:47 hpcnode82 mlptrain.log[199295] INFO Running MLP MD
2024-03-22 07:57:47 hpcnode82 mlptrain.log[199295] INFO Using 1 core(s) for MLP MD
2024-03-22 07:57:47 hpcnode82 mlptrain.log[199295] INFO Initialising initial velocities for 300.0 K
2024-03-22 07:57:50 hpcnode82 mlptrain.log[199295] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 07:58:45 hpcnode82 mlptrain.log[199301] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 07:58:56 hpcnode82 mlptrain.log[199296] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 07:59:01 hpcnode82 mlptrain.log[199293] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 07:59:01 hpcnode82 autode.log.log[199293] INFO Calculation is in the gas phase
2024-03-22 07:59:01 hpcnode82 autode.log.log[199293] INFO Running calculation tmp_orca
2024-03-22 07:59:01 hpcnode82 autode.log.log[199293] INFO Generating input file(s) for tmp_orca
2024-03-22 07:59:01 hpcnode82 autode.log.log[199293] INFO No calculations have been performed here yet
2024-03-22 07:59:01 hpcnode82 autode.log.log[199293] INFO Running tmp_orca.inp using orca
2024-03-22 07:59:01 hpcnode82 autode.log.log[199293] INFO Setting the availability of ORCA
2024-03-22 07:59:01 hpcnode82 autode.log.log[199293] INFO ORCA is available
2024-03-22 07:59:01 hpcnode82 autode.log.log[199293] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpw9luq7jg
2024-03-22 07:59:01 hpcnode82 autode.log.log[199293] INFO Copying ['tmp_orca.inp']
2024-03-22 07:59:01 hpcnode82 autode.log.log[199293] INFO Function   ...running
2024-03-22 07:59:01 hpcnode82 mlptrain.log[199300] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 07:59:05 hpcnode82 mlptrain.log[199294] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 07:59:07 hpcnode82 mlptrain.log[199299] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 07:59:08 hpcnode82 mlptrain.log[199298] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 07:59:11 hpcnode82 mlptrain.log[199292] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 07:59:14 hpcnode82 mlptrain.log[199295] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 08:31:31 hpcnode82 autode.log.log[199297] INFO            ...done
2024-03-22 08:31:31 hpcnode82 autode.log.log[199297] INFO Copying back tmp_orca.inp
2024-03-22 08:31:31 hpcnode82 autode.log.log[199297] INFO Copying back tmp_orca.out
2024-03-22 08:31:31 hpcnode82 autode.log.log[199297] INFO Copying back tmp_orca.xyz
2024-03-22 08:31:31 hpcnode82 autode.log.log[199297] INFO Removing temporary directory
2024-03-22 08:31:31 hpcnode82 autode.log.log[199297] INFO Keeping input files
2024-03-22 08:31:31 hpcnode82 autode.log.log[199297] INFO Setting output file lines
2024-03-22 08:31:31 hpcnode82 autode.log.log[199297] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 08:31:31 hpcnode82 autode.log.log[199297] INFO Getting gradients from tmp_orca.out
2024-03-22 08:31:31 hpcnode82 autode.log.log[199297] INFO Getting energy from tmp_orca.out
2024-03-22 08:31:31 hpcnode82 autode.log.log[199297] INFO Checking for tmp_orca.out normal termination
2024-03-22 08:31:31 hpcnode82 autode.log.log[199297] INFO orca terminated normally
2024-03-22 08:31:31 hpcnode82 autode.log.log[199297] INFO Getting atomic charges from tmp_orca.out
2024-03-22 08:46:37 hpcnode82 autode.log.log[199293] INFO            ...done
2024-03-22 08:46:37 hpcnode82 autode.log.log[199293] INFO Copying back tmp_orca.inp
2024-03-22 08:46:37 hpcnode82 autode.log.log[199293] INFO Copying back tmp_orca.out
2024-03-22 08:46:37 hpcnode82 autode.log.log[199293] INFO Copying back tmp_orca.xyz
2024-03-22 08:46:37 hpcnode82 autode.log.log[199293] INFO Removing temporary directory
2024-03-22 08:46:37 hpcnode82 autode.log.log[199293] INFO Keeping input files
2024-03-22 08:46:37 hpcnode82 autode.log.log[199293] INFO Setting output file lines
2024-03-22 08:46:37 hpcnode82 autode.log.log[199293] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 08:46:37 hpcnode82 autode.log.log[199293] INFO Getting gradients from tmp_orca.out
2024-03-22 08:46:37 hpcnode82 autode.log.log[199293] INFO Getting energy from tmp_orca.out
2024-03-22 08:46:37 hpcnode82 autode.log.log[199293] INFO Checking for tmp_orca.out normal termination
2024-03-22 08:46:37 hpcnode82 autode.log.log[199293] INFO orca terminated normally
2024-03-22 08:46:37 hpcnode82 autode.log.log[199293] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-22 08:46:38 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-22 08:46:38 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-22 08:46:38 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-22 08:46:38 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-22 08:46:38 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *135* training data
2024-03-22 08:50:49 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 4.2 m
2024-03-22 08:50:49 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-22 08:50:52 hpcnode82 mlptrain.log[204648] INFO Running an extra 1600.0 fs of MD
2024-03-22 08:50:52 hpcnode82 mlptrain.log[204648] INFO Running MLP MD
2024-03-22 08:50:52 hpcnode82 mlptrain.log[204648] INFO Using 1 core(s) for MLP MD
2024-03-22 08:50:52 hpcnode82 mlptrain.log[204648] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:50:52 hpcnode82 mlptrain.log[204643] INFO Running an extra 1600.0 fs of MD
2024-03-22 08:50:52 hpcnode82 mlptrain.log[204643] INFO Running MLP MD
2024-03-22 08:50:52 hpcnode82 mlptrain.log[204643] INFO Using 1 core(s) for MLP MD
2024-03-22 08:50:52 hpcnode82 mlptrain.log[204643] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:50:52 hpcnode82 mlptrain.log[204644] INFO Running an extra 1600.0 fs of MD
2024-03-22 08:50:52 hpcnode82 mlptrain.log[204644] INFO Running MLP MD
2024-03-22 08:50:52 hpcnode82 mlptrain.log[204644] INFO Using 1 core(s) for MLP MD
2024-03-22 08:50:52 hpcnode82 mlptrain.log[204644] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:50:53 hpcnode82 mlptrain.log[204649] INFO Running an extra 1600.0 fs of MD
2024-03-22 08:50:53 hpcnode82 mlptrain.log[204649] INFO Running MLP MD
2024-03-22 08:50:53 hpcnode82 mlptrain.log[204649] INFO Using 1 core(s) for MLP MD
2024-03-22 08:50:53 hpcnode82 mlptrain.log[204649] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:50:54 hpcnode82 mlptrain.log[204645] INFO Running an extra 1600.0 fs of MD
2024-03-22 08:50:54 hpcnode82 mlptrain.log[204645] INFO Running MLP MD
2024-03-22 08:50:54 hpcnode82 mlptrain.log[204645] INFO Using 1 core(s) for MLP MD
2024-03-22 08:50:54 hpcnode82 mlptrain.log[204645] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:50:55 hpcnode82 mlptrain.log[204642] INFO Running an extra 1600.0 fs of MD
2024-03-22 08:50:55 hpcnode82 mlptrain.log[204642] INFO Running MLP MD
2024-03-22 08:50:55 hpcnode82 mlptrain.log[204642] INFO Using 1 core(s) for MLP MD
2024-03-22 08:50:55 hpcnode82 mlptrain.log[204642] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:50:56 hpcnode82 mlptrain.log[204647] INFO Running an extra 1600.0 fs of MD
2024-03-22 08:50:56 hpcnode82 mlptrain.log[204647] INFO Running MLP MD
2024-03-22 08:50:56 hpcnode82 mlptrain.log[204647] INFO Using 1 core(s) for MLP MD
2024-03-22 08:50:56 hpcnode82 mlptrain.log[204647] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:50:57 hpcnode82 mlptrain.log[204641] INFO Running an extra 1600.0 fs of MD
2024-03-22 08:50:57 hpcnode82 mlptrain.log[204641] INFO Running MLP MD
2024-03-22 08:50:57 hpcnode82 mlptrain.log[204641] INFO Using 1 core(s) for MLP MD
2024-03-22 08:50:57 hpcnode82 mlptrain.log[204641] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:50:58 hpcnode82 mlptrain.log[204646] INFO Running an extra 1600.0 fs of MD
2024-03-22 08:50:58 hpcnode82 mlptrain.log[204646] INFO Running MLP MD
2024-03-22 08:50:58 hpcnode82 mlptrain.log[204646] INFO Using 1 core(s) for MLP MD
2024-03-22 08:50:58 hpcnode82 mlptrain.log[204646] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:50:59 hpcnode82 mlptrain.log[204640] INFO Running an extra 1600.0 fs of MD
2024-03-22 08:50:59 hpcnode82 mlptrain.log[204640] INFO Running MLP MD
2024-03-22 08:50:59 hpcnode82 mlptrain.log[204640] INFO Using 1 core(s) for MLP MD
2024-03-22 08:50:59 hpcnode82 mlptrain.log[204640] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-22 08:54:25 hpcnode82 mlptrain.log[204648] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 08:54:26 hpcnode82 mlptrain.log[204643] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 08:54:26 hpcnode82 mlptrain.log[204645] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 08:54:30 hpcnode82 mlptrain.log[204644] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 08:54:31 hpcnode82 mlptrain.log[204641] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 08:54:34 hpcnode82 mlptrain.log[204642] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 08:54:35 hpcnode82 mlptrain.log[204649] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 08:54:36 hpcnode82 mlptrain.log[204640] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 08:54:36 hpcnode82 mlptrain.log[204646] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 08:54:42 hpcnode82 mlptrain.log[204647] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 08:56:17 hpcnode82 mlptrain.log[204648] INFO Running MLP MD
2024-03-22 08:56:17 hpcnode82 mlptrain.log[204648] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:17 hpcnode82 mlptrain.log[204648] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:17 hpcnode82 mlptrain.log[204641] INFO Running MLP MD
2024-03-22 08:56:17 hpcnode82 mlptrain.log[204641] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:17 hpcnode82 mlptrain.log[204641] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:20 hpcnode82 mlptrain.log[204648] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 08:56:20 hpcnode82 mlptrain.log[204641] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 08:56:21 hpcnode82 mlptrain.log[204644] INFO Running MLP MD
2024-03-22 08:56:21 hpcnode82 mlptrain.log[204644] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:21 hpcnode82 mlptrain.log[204644] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:21 hpcnode82 mlptrain.log[204648] INFO Running MLP MD
2024-03-22 08:56:21 hpcnode82 mlptrain.log[204648] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:21 hpcnode82 mlptrain.log[204648] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:21 hpcnode82 mlptrain.log[204641] INFO Running MLP MD
2024-03-22 08:56:21 hpcnode82 mlptrain.log[204641] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:21 hpcnode82 mlptrain.log[204641] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:22 hpcnode82 mlptrain.log[204643] INFO Running MLP MD
2024-03-22 08:56:22 hpcnode82 mlptrain.log[204643] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:22 hpcnode82 mlptrain.log[204643] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:23 hpcnode82 mlptrain.log[204645] INFO Running MLP MD
2024-03-22 08:56:23 hpcnode82 mlptrain.log[204645] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:23 hpcnode82 mlptrain.log[204645] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:24 hpcnode82 mlptrain.log[204648] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 08:56:24 hpcnode82 mlptrain.log[204649] INFO Running MLP MD
2024-03-22 08:56:24 hpcnode82 mlptrain.log[204649] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:24 hpcnode82 mlptrain.log[204649] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:24 hpcnode82 mlptrain.log[204642] INFO Running MLP MD
2024-03-22 08:56:24 hpcnode82 mlptrain.log[204642] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:24 hpcnode82 mlptrain.log[204642] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:24 hpcnode82 mlptrain.log[204644] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 08:56:24 hpcnode82 mlptrain.log[204641] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 08:56:25 hpcnode82 mlptrain.log[204640] INFO Running MLP MD
2024-03-22 08:56:25 hpcnode82 mlptrain.log[204640] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:25 hpcnode82 mlptrain.log[204640] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:25 hpcnode82 mlptrain.log[204643] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 08:56:26 hpcnode82 mlptrain.log[204645] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 08:56:26 hpcnode82 mlptrain.log[204644] INFO Running MLP MD
2024-03-22 08:56:26 hpcnode82 mlptrain.log[204644] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:26 hpcnode82 mlptrain.log[204644] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:27 hpcnode82 mlptrain.log[204648] INFO Running MLP MD
2024-03-22 08:56:27 hpcnode82 mlptrain.log[204648] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:27 hpcnode82 mlptrain.log[204648] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:27 hpcnode82 mlptrain.log[204643] INFO Running MLP MD
2024-03-22 08:56:27 hpcnode82 mlptrain.log[204643] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:27 hpcnode82 mlptrain.log[204643] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:27 hpcnode82 mlptrain.log[204641] INFO Running MLP MD
2024-03-22 08:56:27 hpcnode82 mlptrain.log[204641] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:27 hpcnode82 mlptrain.log[204641] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:27 hpcnode82 mlptrain.log[204645] INFO Running MLP MD
2024-03-22 08:56:27 hpcnode82 mlptrain.log[204645] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:27 hpcnode82 mlptrain.log[204645] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:27 hpcnode82 mlptrain.log[204642] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 08:56:27 hpcnode82 mlptrain.log[204649] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 08:56:28 hpcnode82 mlptrain.log[204640] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 08:56:29 hpcnode82 mlptrain.log[204644] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 08:56:29 hpcnode82 mlptrain.log[204642] INFO Running MLP MD
2024-03-22 08:56:29 hpcnode82 mlptrain.log[204642] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:29 hpcnode82 mlptrain.log[204642] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:29 hpcnode82 mlptrain.log[204649] INFO Running MLP MD
2024-03-22 08:56:29 hpcnode82 mlptrain.log[204649] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:29 hpcnode82 mlptrain.log[204649] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:29 hpcnode82 mlptrain.log[204640] INFO Running MLP MD
2024-03-22 08:56:29 hpcnode82 mlptrain.log[204640] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:29 hpcnode82 mlptrain.log[204640] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:30 hpcnode82 mlptrain.log[204643] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 08:56:30 hpcnode82 mlptrain.log[204648] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 08:56:30 hpcnode82 mlptrain.log[204645] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 08:56:30 hpcnode82 mlptrain.log[204641] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 08:56:31 hpcnode82 mlptrain.log[204644] INFO Running MLP MD
2024-03-22 08:56:31 hpcnode82 mlptrain.log[204644] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:31 hpcnode82 mlptrain.log[204644] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:32 hpcnode82 mlptrain.log[204640] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 08:56:32 hpcnode82 mlptrain.log[204642] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 08:56:32 hpcnode82 mlptrain.log[204649] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 08:56:32 hpcnode82 mlptrain.log[204643] INFO Running MLP MD
2024-03-22 08:56:32 hpcnode82 mlptrain.log[204643] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:32 hpcnode82 mlptrain.log[204643] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:33 hpcnode82 mlptrain.log[204645] INFO Running MLP MD
2024-03-22 08:56:33 hpcnode82 mlptrain.log[204645] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:33 hpcnode82 mlptrain.log[204645] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:34 hpcnode82 mlptrain.log[204646] INFO Running MLP MD
2024-03-22 08:56:34 hpcnode82 mlptrain.log[204646] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:34 hpcnode82 mlptrain.log[204646] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:34 hpcnode82 mlptrain.log[204640] INFO Running MLP MD
2024-03-22 08:56:34 hpcnode82 mlptrain.log[204640] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:34 hpcnode82 mlptrain.log[204640] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:34 hpcnode82 mlptrain.log[204642] INFO Running MLP MD
2024-03-22 08:56:34 hpcnode82 mlptrain.log[204642] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:34 hpcnode82 mlptrain.log[204642] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:35 hpcnode82 mlptrain.log[204649] INFO Running MLP MD
2024-03-22 08:56:35 hpcnode82 mlptrain.log[204649] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:35 hpcnode82 mlptrain.log[204649] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:35 hpcnode82 mlptrain.log[204644] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 08:56:36 hpcnode82 mlptrain.log[204643] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 08:56:36 hpcnode82 mlptrain.log[204648] INFO Running MLP MD
2024-03-22 08:56:36 hpcnode82 mlptrain.log[204648] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:36 hpcnode82 mlptrain.log[204648] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:36 hpcnode82 mlptrain.log[204645] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 08:56:36 hpcnode82 mlptrain.log[204641] INFO Running MLP MD
2024-03-22 08:56:36 hpcnode82 mlptrain.log[204641] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:36 hpcnode82 mlptrain.log[204641] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:37 hpcnode82 mlptrain.log[204646] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 08:56:38 hpcnode82 mlptrain.log[204640] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 08:56:38 hpcnode82 mlptrain.log[204642] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 08:56:38 hpcnode82 mlptrain.log[204649] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 08:56:38 hpcnode82 mlptrain.log[204646] INFO Running MLP MD
2024-03-22 08:56:38 hpcnode82 mlptrain.log[204646] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:38 hpcnode82 mlptrain.log[204646] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:39 hpcnode82 mlptrain.log[204648] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 08:56:39 hpcnode82 mlptrain.log[204641] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 08:56:41 hpcnode82 mlptrain.log[204644] INFO Running MLP MD
2024-03-22 08:56:41 hpcnode82 mlptrain.log[204644] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:41 hpcnode82 mlptrain.log[204644] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:41 hpcnode82 mlptrain.log[204646] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 08:56:42 hpcnode82 mlptrain.log[204643] INFO Running MLP MD
2024-03-22 08:56:42 hpcnode82 mlptrain.log[204643] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:42 hpcnode82 mlptrain.log[204643] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:42 hpcnode82 mlptrain.log[204645] INFO Running MLP MD
2024-03-22 08:56:42 hpcnode82 mlptrain.log[204645] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:42 hpcnode82 mlptrain.log[204645] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:43 hpcnode82 mlptrain.log[204647] INFO Running MLP MD
2024-03-22 08:56:43 hpcnode82 mlptrain.log[204647] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:43 hpcnode82 mlptrain.log[204647] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:44 hpcnode82 mlptrain.log[204646] INFO Running MLP MD
2024-03-22 08:56:44 hpcnode82 mlptrain.log[204646] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:44 hpcnode82 mlptrain.log[204646] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:44 hpcnode82 mlptrain.log[204640] INFO Running MLP MD
2024-03-22 08:56:44 hpcnode82 mlptrain.log[204640] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:44 hpcnode82 mlptrain.log[204640] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:44 hpcnode82 mlptrain.log[204642] INFO Running MLP MD
2024-03-22 08:56:44 hpcnode82 mlptrain.log[204642] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:44 hpcnode82 mlptrain.log[204642] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:44 hpcnode82 mlptrain.log[204644] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 08:56:44 hpcnode82 mlptrain.log[204649] INFO Running MLP MD
2024-03-22 08:56:44 hpcnode82 mlptrain.log[204649] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:44 hpcnode82 mlptrain.log[204649] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:45 hpcnode82 mlptrain.log[204643] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 08:56:45 hpcnode82 mlptrain.log[204645] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 08:56:47 hpcnode82 mlptrain.log[204647] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 08:56:47 hpcnode82 mlptrain.log[204640] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 08:56:47 hpcnode82 mlptrain.log[204646] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 08:56:47 hpcnode82 mlptrain.log[204642] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 08:56:48 hpcnode82 mlptrain.log[204649] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 08:56:48 hpcnode82 mlptrain.log[204647] INFO Running MLP MD
2024-03-22 08:56:48 hpcnode82 mlptrain.log[204647] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:48 hpcnode82 mlptrain.log[204647] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:51 hpcnode82 mlptrain.log[204647] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 08:56:51 hpcnode82 mlptrain.log[204648] INFO Running MLP MD
2024-03-22 08:56:51 hpcnode82 mlptrain.log[204648] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:51 hpcnode82 mlptrain.log[204648] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:51 hpcnode82 mlptrain.log[204641] INFO Running MLP MD
2024-03-22 08:56:51 hpcnode82 mlptrain.log[204641] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:51 hpcnode82 mlptrain.log[204641] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:54 hpcnode82 mlptrain.log[204646] INFO Running MLP MD
2024-03-22 08:56:54 hpcnode82 mlptrain.log[204646] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:54 hpcnode82 mlptrain.log[204646] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:54 hpcnode82 mlptrain.log[204647] INFO Running MLP MD
2024-03-22 08:56:54 hpcnode82 mlptrain.log[204647] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:54 hpcnode82 mlptrain.log[204647] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:54 hpcnode82 mlptrain.log[204648] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 08:56:54 hpcnode82 mlptrain.log[204641] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 08:56:57 hpcnode82 mlptrain.log[204646] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 08:56:57 hpcnode82 mlptrain.log[204644] INFO Running MLP MD
2024-03-22 08:56:57 hpcnode82 mlptrain.log[204644] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:57 hpcnode82 mlptrain.log[204644] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:57 hpcnode82 mlptrain.log[204643] INFO Running MLP MD
2024-03-22 08:56:57 hpcnode82 mlptrain.log[204643] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:57 hpcnode82 mlptrain.log[204643] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:57 hpcnode82 mlptrain.log[204647] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 08:56:58 hpcnode82 mlptrain.log[204645] INFO Running MLP MD
2024-03-22 08:56:58 hpcnode82 mlptrain.log[204645] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:58 hpcnode82 mlptrain.log[204645] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:56:59 hpcnode82 mlptrain.log[204640] INFO Running MLP MD
2024-03-22 08:56:59 hpcnode82 mlptrain.log[204640] INFO Using 1 core(s) for MLP MD
2024-03-22 08:56:59 hpcnode82 mlptrain.log[204640] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:00 hpcnode82 mlptrain.log[204643] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 08:57:00 hpcnode82 mlptrain.log[204644] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 08:57:00 hpcnode82 mlptrain.log[204642] INFO Running MLP MD
2024-03-22 08:57:00 hpcnode82 mlptrain.log[204642] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:00 hpcnode82 mlptrain.log[204642] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:00 hpcnode82 mlptrain.log[204649] INFO Running MLP MD
2024-03-22 08:57:00 hpcnode82 mlptrain.log[204649] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:00 hpcnode82 mlptrain.log[204649] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:01 hpcnode82 mlptrain.log[204645] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 08:57:03 hpcnode82 mlptrain.log[204640] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 08:57:03 hpcnode82 mlptrain.log[204642] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 08:57:03 hpcnode82 mlptrain.log[204649] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 08:57:03 hpcnode82 mlptrain.log[204647] INFO Running MLP MD
2024-03-22 08:57:03 hpcnode82 mlptrain.log[204647] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:03 hpcnode82 mlptrain.log[204647] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:07 hpcnode82 mlptrain.log[204647] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 08:57:10 hpcnode82 mlptrain.log[204646] INFO Running MLP MD
2024-03-22 08:57:10 hpcnode82 mlptrain.log[204646] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:10 hpcnode82 mlptrain.log[204646] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:10 hpcnode82 mlptrain.log[204648] INFO Running MLP MD
2024-03-22 08:57:10 hpcnode82 mlptrain.log[204648] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:10 hpcnode82 mlptrain.log[204648] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:10 hpcnode82 mlptrain.log[204641] INFO Running MLP MD
2024-03-22 08:57:10 hpcnode82 mlptrain.log[204641] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:10 hpcnode82 mlptrain.log[204641] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:13 hpcnode82 mlptrain.log[204646] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 08:57:13 hpcnode82 mlptrain.log[204648] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 08:57:13 hpcnode82 mlptrain.log[204641] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 08:57:16 hpcnode82 mlptrain.log[204644] INFO Running MLP MD
2024-03-22 08:57:16 hpcnode82 mlptrain.log[204644] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:16 hpcnode82 mlptrain.log[204644] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:16 hpcnode82 mlptrain.log[204643] INFO Running MLP MD
2024-03-22 08:57:16 hpcnode82 mlptrain.log[204643] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:16 hpcnode82 mlptrain.log[204643] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:17 hpcnode82 mlptrain.log[204645] INFO Running MLP MD
2024-03-22 08:57:17 hpcnode82 mlptrain.log[204645] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:17 hpcnode82 mlptrain.log[204645] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:19 hpcnode82 mlptrain.log[204640] INFO Running MLP MD
2024-03-22 08:57:19 hpcnode82 mlptrain.log[204640] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:19 hpcnode82 mlptrain.log[204640] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:19 hpcnode82 mlptrain.log[204644] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 08:57:19 hpcnode82 mlptrain.log[204647] INFO Running MLP MD
2024-03-22 08:57:19 hpcnode82 mlptrain.log[204647] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:19 hpcnode82 mlptrain.log[204647] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:19 hpcnode82 mlptrain.log[204643] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 08:57:20 hpcnode82 mlptrain.log[204649] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 08:57:20 hpcnode82 autode.log.log[204649] INFO Calculation is in the gas phase
2024-03-22 08:57:20 hpcnode82 autode.log.log[204649] INFO Running calculation tmp_orca
2024-03-22 08:57:20 hpcnode82 autode.log.log[204649] INFO Generating input file(s) for tmp_orca
2024-03-22 08:57:20 hpcnode82 autode.log.log[204649] INFO No calculations have been performed here yet
2024-03-22 08:57:20 hpcnode82 autode.log.log[204649] INFO Running tmp_orca.inp using orca
2024-03-22 08:57:20 hpcnode82 autode.log.log[204649] INFO Setting the availability of ORCA
2024-03-22 08:57:20 hpcnode82 autode.log.log[204649] INFO ORCA is available
2024-03-22 08:57:20 hpcnode82 autode.log.log[204649] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpxhbit2ah
2024-03-22 08:57:20 hpcnode82 autode.log.log[204649] INFO Copying ['tmp_orca.inp']
2024-03-22 08:57:20 hpcnode82 autode.log.log[204649] INFO Function   ...running
2024-03-22 08:57:20 hpcnode82 mlptrain.log[204642] INFO Running MLP MD
2024-03-22 08:57:20 hpcnode82 mlptrain.log[204642] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:20 hpcnode82 mlptrain.log[204642] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:20 hpcnode82 mlptrain.log[204645] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 08:57:22 hpcnode82 mlptrain.log[204640] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 08:57:22 hpcnode82 mlptrain.log[204647] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 08:57:23 hpcnode82 mlptrain.log[204642] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 08:57:29 hpcnode82 mlptrain.log[204646] INFO Running MLP MD
2024-03-22 08:57:29 hpcnode82 mlptrain.log[204646] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:29 hpcnode82 mlptrain.log[204646] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:32 hpcnode82 mlptrain.log[204646] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 08:57:33 hpcnode82 mlptrain.log[204648] INFO Running MLP MD
2024-03-22 08:57:33 hpcnode82 mlptrain.log[204648] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:33 hpcnode82 mlptrain.log[204648] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:34 hpcnode82 mlptrain.log[204641] INFO Running MLP MD
2024-03-22 08:57:34 hpcnode82 mlptrain.log[204641] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:34 hpcnode82 mlptrain.log[204641] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:36 hpcnode82 mlptrain.log[204648] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 08:57:37 hpcnode82 mlptrain.log[204641] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 08:57:39 hpcnode82 mlptrain.log[204647] INFO Running MLP MD
2024-03-22 08:57:39 hpcnode82 mlptrain.log[204647] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:39 hpcnode82 mlptrain.log[204647] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:40 hpcnode82 mlptrain.log[204643] INFO Running MLP MD
2024-03-22 08:57:40 hpcnode82 mlptrain.log[204643] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:40 hpcnode82 mlptrain.log[204643] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:40 hpcnode82 mlptrain.log[204645] INFO Running MLP MD
2024-03-22 08:57:40 hpcnode82 mlptrain.log[204645] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:40 hpcnode82 mlptrain.log[204645] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:40 hpcnode82 mlptrain.log[204644] INFO Running MLP MD
2024-03-22 08:57:40 hpcnode82 mlptrain.log[204644] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:40 hpcnode82 mlptrain.log[204644] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:42 hpcnode82 mlptrain.log[204640] INFO Running MLP MD
2024-03-22 08:57:42 hpcnode82 mlptrain.log[204640] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:42 hpcnode82 mlptrain.log[204640] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:42 hpcnode82 mlptrain.log[204647] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 08:57:43 hpcnode82 mlptrain.log[204643] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 08:57:43 hpcnode82 mlptrain.log[204644] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 08:57:44 hpcnode82 mlptrain.log[204645] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 08:57:44 hpcnode82 mlptrain.log[204642] INFO Running MLP MD
2024-03-22 08:57:44 hpcnode82 mlptrain.log[204642] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:44 hpcnode82 mlptrain.log[204642] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:45 hpcnode82 mlptrain.log[204640] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 08:57:47 hpcnode82 mlptrain.log[204642] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 08:57:54 hpcnode82 mlptrain.log[204646] INFO Running MLP MD
2024-03-22 08:57:54 hpcnode82 mlptrain.log[204646] INFO Using 1 core(s) for MLP MD
2024-03-22 08:57:54 hpcnode82 mlptrain.log[204646] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:57:57 hpcnode82 mlptrain.log[204646] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 08:58:02 hpcnode82 mlptrain.log[204647] INFO Running MLP MD
2024-03-22 08:58:02 hpcnode82 mlptrain.log[204647] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:02 hpcnode82 mlptrain.log[204647] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:03 hpcnode82 mlptrain.log[204648] INFO Running MLP MD
2024-03-22 08:58:03 hpcnode82 mlptrain.log[204648] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:03 hpcnode82 mlptrain.log[204648] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:05 hpcnode82 mlptrain.log[204641] INFO Running MLP MD
2024-03-22 08:58:05 hpcnode82 mlptrain.log[204641] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:05 hpcnode82 mlptrain.log[204641] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:06 hpcnode82 mlptrain.log[204647] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 08:58:07 hpcnode82 mlptrain.log[204648] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 08:58:08 hpcnode82 mlptrain.log[204641] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 08:58:10 hpcnode82 mlptrain.log[204643] INFO Running MLP MD
2024-03-22 08:58:10 hpcnode82 mlptrain.log[204643] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:10 hpcnode82 mlptrain.log[204643] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:13 hpcnode82 mlptrain.log[204640] INFO Running MLP MD
2024-03-22 08:58:13 hpcnode82 mlptrain.log[204640] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:13 hpcnode82 mlptrain.log[204640] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:13 hpcnode82 mlptrain.log[204645] INFO Running MLP MD
2024-03-22 08:58:13 hpcnode82 mlptrain.log[204645] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:13 hpcnode82 mlptrain.log[204645] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:13 hpcnode82 mlptrain.log[204644] INFO Running MLP MD
2024-03-22 08:58:13 hpcnode82 mlptrain.log[204644] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:13 hpcnode82 mlptrain.log[204644] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:14 hpcnode82 mlptrain.log[204643] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 08:58:15 hpcnode82 mlptrain.log[204642] INFO Running MLP MD
2024-03-22 08:58:15 hpcnode82 mlptrain.log[204642] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:15 hpcnode82 mlptrain.log[204642] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:16 hpcnode82 mlptrain.log[204640] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 08:58:16 hpcnode82 mlptrain.log[204645] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 08:58:17 hpcnode82 mlptrain.log[204644] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 08:58:18 hpcnode82 mlptrain.log[204642] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 08:58:25 hpcnode82 mlptrain.log[204646] INFO Running MLP MD
2024-03-22 08:58:25 hpcnode82 mlptrain.log[204646] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:25 hpcnode82 mlptrain.log[204646] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:29 hpcnode82 mlptrain.log[204646] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 08:58:34 hpcnode82 mlptrain.log[204647] INFO Running MLP MD
2024-03-22 08:58:34 hpcnode82 mlptrain.log[204647] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:34 hpcnode82 mlptrain.log[204647] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:37 hpcnode82 mlptrain.log[204647] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 08:58:42 hpcnode82 mlptrain.log[204641] INFO Running MLP MD
2024-03-22 08:58:42 hpcnode82 mlptrain.log[204641] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:42 hpcnode82 mlptrain.log[204641] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:43 hpcnode82 mlptrain.log[204648] INFO Running MLP MD
2024-03-22 08:58:43 hpcnode82 mlptrain.log[204648] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:43 hpcnode82 mlptrain.log[204648] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:46 hpcnode82 mlptrain.log[204641] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 08:58:46 hpcnode82 mlptrain.log[204648] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 08:58:50 hpcnode82 mlptrain.log[204643] INFO Running MLP MD
2024-03-22 08:58:50 hpcnode82 mlptrain.log[204643] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:50 hpcnode82 mlptrain.log[204643] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:52 hpcnode82 mlptrain.log[204640] INFO Running MLP MD
2024-03-22 08:58:52 hpcnode82 mlptrain.log[204640] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:52 hpcnode82 mlptrain.log[204640] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:52 hpcnode82 mlptrain.log[204645] INFO Running MLP MD
2024-03-22 08:58:52 hpcnode82 mlptrain.log[204645] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:52 hpcnode82 mlptrain.log[204645] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:53 hpcnode82 mlptrain.log[204644] INFO Running MLP MD
2024-03-22 08:58:53 hpcnode82 mlptrain.log[204644] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:53 hpcnode82 mlptrain.log[204644] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:53 hpcnode82 mlptrain.log[204643] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 08:58:55 hpcnode82 mlptrain.log[204645] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 08:58:55 hpcnode82 mlptrain.log[204640] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 08:58:56 hpcnode82 mlptrain.log[204642] INFO Running MLP MD
2024-03-22 08:58:56 hpcnode82 mlptrain.log[204642] INFO Using 1 core(s) for MLP MD
2024-03-22 08:58:56 hpcnode82 mlptrain.log[204642] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:58:56 hpcnode82 mlptrain.log[204644] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 08:58:58 hpcnode82 mlptrain.log[204642] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 08:59:08 hpcnode82 mlptrain.log[204646] INFO Running MLP MD
2024-03-22 08:59:08 hpcnode82 mlptrain.log[204646] INFO Using 1 core(s) for MLP MD
2024-03-22 08:59:08 hpcnode82 mlptrain.log[204646] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:59:10 hpcnode82 mlptrain.log[204646] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 08:59:14 hpcnode82 mlptrain.log[204647] INFO Running MLP MD
2024-03-22 08:59:14 hpcnode82 mlptrain.log[204647] INFO Using 1 core(s) for MLP MD
2024-03-22 08:59:14 hpcnode82 mlptrain.log[204647] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:59:18 hpcnode82 mlptrain.log[204647] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 08:59:32 hpcnode82 mlptrain.log[204648] INFO Running MLP MD
2024-03-22 08:59:32 hpcnode82 mlptrain.log[204648] INFO Using 1 core(s) for MLP MD
2024-03-22 08:59:32 hpcnode82 mlptrain.log[204648] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:59:34 hpcnode82 mlptrain.log[204641] INFO Running MLP MD
2024-03-22 08:59:34 hpcnode82 mlptrain.log[204641] INFO Using 1 core(s) for MLP MD
2024-03-22 08:59:34 hpcnode82 mlptrain.log[204641] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:59:35 hpcnode82 mlptrain.log[204648] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 08:59:37 hpcnode82 mlptrain.log[204641] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 08:59:46 hpcnode82 mlptrain.log[204643] INFO Running MLP MD
2024-03-22 08:59:46 hpcnode82 mlptrain.log[204643] INFO Using 1 core(s) for MLP MD
2024-03-22 08:59:46 hpcnode82 mlptrain.log[204643] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:59:46 hpcnode82 mlptrain.log[204644] INFO Running MLP MD
2024-03-22 08:59:46 hpcnode82 mlptrain.log[204644] INFO Using 1 core(s) for MLP MD
2024-03-22 08:59:46 hpcnode82 mlptrain.log[204644] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:59:48 hpcnode82 mlptrain.log[204640] INFO Running MLP MD
2024-03-22 08:59:48 hpcnode82 mlptrain.log[204640] INFO Using 1 core(s) for MLP MD
2024-03-22 08:59:48 hpcnode82 mlptrain.log[204640] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:59:49 hpcnode82 mlptrain.log[204645] INFO Running MLP MD
2024-03-22 08:59:49 hpcnode82 mlptrain.log[204645] INFO Using 1 core(s) for MLP MD
2024-03-22 08:59:49 hpcnode82 mlptrain.log[204645] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:59:50 hpcnode82 mlptrain.log[204643] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 08:59:50 hpcnode82 mlptrain.log[204644] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 08:59:50 hpcnode82 mlptrain.log[204642] INFO Running MLP MD
2024-03-22 08:59:50 hpcnode82 mlptrain.log[204642] INFO Using 1 core(s) for MLP MD
2024-03-22 08:59:50 hpcnode82 mlptrain.log[204642] INFO Initialising initial velocities for 300.0 K
2024-03-22 08:59:51 hpcnode82 mlptrain.log[204640] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 08:59:52 hpcnode82 mlptrain.log[204645] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 08:59:53 hpcnode82 mlptrain.log[204642] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 08:59:59 hpcnode82 mlptrain.log[204646] INFO Running MLP MD
2024-03-22 08:59:59 hpcnode82 mlptrain.log[204646] INFO Using 1 core(s) for MLP MD
2024-03-22 08:59:59 hpcnode82 mlptrain.log[204646] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:00:02 hpcnode82 mlptrain.log[204646] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 09:00:11 hpcnode82 mlptrain.log[204647] INFO Running MLP MD
2024-03-22 09:00:11 hpcnode82 mlptrain.log[204647] INFO Using 1 core(s) for MLP MD
2024-03-22 09:00:11 hpcnode82 mlptrain.log[204647] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:00:14 hpcnode82 mlptrain.log[204647] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 09:00:34 hpcnode82 mlptrain.log[204648] INFO Running MLP MD
2024-03-22 09:00:34 hpcnode82 mlptrain.log[204648] INFO Using 1 core(s) for MLP MD
2024-03-22 09:00:34 hpcnode82 mlptrain.log[204648] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:00:36 hpcnode82 mlptrain.log[204648] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 09:00:38 hpcnode82 mlptrain.log[204641] INFO Running MLP MD
2024-03-22 09:00:39 hpcnode82 mlptrain.log[204641] INFO Using 1 core(s) for MLP MD
2024-03-22 09:00:39 hpcnode82 mlptrain.log[204641] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:00:42 hpcnode82 mlptrain.log[204641] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 09:00:55 hpcnode82 mlptrain.log[204644] INFO Running MLP MD
2024-03-22 09:00:55 hpcnode82 mlptrain.log[204644] INFO Using 1 core(s) for MLP MD
2024-03-22 09:00:55 hpcnode82 mlptrain.log[204644] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:00:58 hpcnode82 mlptrain.log[204644] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 09:00:59 hpcnode82 mlptrain.log[204645] INFO Running MLP MD
2024-03-22 09:00:59 hpcnode82 mlptrain.log[204645] INFO Using 1 core(s) for MLP MD
2024-03-22 09:00:59 hpcnode82 mlptrain.log[204645] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:00:59 hpcnode82 mlptrain.log[204643] INFO Running MLP MD
2024-03-22 09:00:59 hpcnode82 mlptrain.log[204643] INFO Using 1 core(s) for MLP MD
2024-03-22 09:00:59 hpcnode82 mlptrain.log[204643] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:01:00 hpcnode82 mlptrain.log[204642] INFO Running MLP MD
2024-03-22 09:01:00 hpcnode82 mlptrain.log[204642] INFO Using 1 core(s) for MLP MD
2024-03-22 09:01:00 hpcnode82 mlptrain.log[204642] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:01:00 hpcnode82 mlptrain.log[204640] INFO Running MLP MD
2024-03-22 09:01:00 hpcnode82 mlptrain.log[204640] INFO Using 1 core(s) for MLP MD
2024-03-22 09:01:00 hpcnode82 mlptrain.log[204640] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:01:02 hpcnode82 mlptrain.log[204643] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 09:01:02 hpcnode82 mlptrain.log[204645] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 09:01:03 hpcnode82 mlptrain.log[204642] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 09:01:03 hpcnode82 mlptrain.log[204640] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 09:01:09 hpcnode82 mlptrain.log[204646] INFO Running MLP MD
2024-03-22 09:01:10 hpcnode82 mlptrain.log[204646] INFO Using 1 core(s) for MLP MD
2024-03-22 09:01:10 hpcnode82 mlptrain.log[204646] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:01:12 hpcnode82 mlptrain.log[204646] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 09:01:20 hpcnode82 mlptrain.log[204647] INFO Running MLP MD
2024-03-22 09:01:20 hpcnode82 mlptrain.log[204647] INFO Using 1 core(s) for MLP MD
2024-03-22 09:01:20 hpcnode82 mlptrain.log[204647] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:01:23 hpcnode82 mlptrain.log[204647] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 09:02:05 hpcnode82 mlptrain.log[204641] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 09:02:12 hpcnode82 mlptrain.log[204648] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 09:02:23 hpcnode82 mlptrain.log[204642] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 09:02:26 hpcnode82 mlptrain.log[204644] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 09:02:26 hpcnode82 mlptrain.log[204645] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 09:02:30 hpcnode82 mlptrain.log[204643] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 09:02:33 hpcnode82 mlptrain.log[204640] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 09:02:40 hpcnode82 mlptrain.log[204646] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 09:02:54 hpcnode82 mlptrain.log[204647] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 09:48:40 hpcnode82 autode.log.log[204649] INFO            ...done
2024-03-22 09:48:40 hpcnode82 autode.log.log[204649] INFO Copying back tmp_orca.inp
2024-03-22 09:48:40 hpcnode82 autode.log.log[204649] INFO Copying back tmp_orca.out
2024-03-22 09:48:40 hpcnode82 autode.log.log[204649] INFO Copying back tmp_orca.xyz
2024-03-22 09:48:40 hpcnode82 autode.log.log[204649] INFO Removing temporary directory
2024-03-22 09:48:40 hpcnode82 autode.log.log[204649] INFO Keeping input files
2024-03-22 09:48:40 hpcnode82 autode.log.log[204649] INFO Setting output file lines
2024-03-22 09:48:40 hpcnode82 autode.log.log[204649] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 09:48:40 hpcnode82 autode.log.log[204649] INFO Getting gradients from tmp_orca.out
2024-03-22 09:48:40 hpcnode82 autode.log.log[204649] INFO Getting energy from tmp_orca.out
2024-03-22 09:48:40 hpcnode82 autode.log.log[204649] INFO Checking for tmp_orca.out normal termination
2024-03-22 09:48:40 hpcnode82 autode.log.log[204649] INFO orca terminated normally
2024-03-22 09:48:40 hpcnode82 autode.log.log[204649] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-22 09:48:41 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-22 09:48:41 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-22 09:48:41 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-22 09:48:41 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-22 09:48:42 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *136* training data
2024-03-22 09:52:55 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 4.2 m
2024-03-22 09:52:55 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-22 09:52:58 hpcnode82 mlptrain.log[259966] INFO Running an extra 1600.0 fs of MD
2024-03-22 09:52:58 hpcnode82 mlptrain.log[259966] INFO Running MLP MD
2024-03-22 09:52:58 hpcnode82 mlptrain.log[259966] INFO Using 1 core(s) for MLP MD
2024-03-22 09:52:58 hpcnode82 mlptrain.log[259966] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:52:58 hpcnode82 mlptrain.log[259964] INFO Running an extra 1600.0 fs of MD
2024-03-22 09:52:58 hpcnode82 mlptrain.log[259964] INFO Running MLP MD
2024-03-22 09:52:58 hpcnode82 mlptrain.log[259964] INFO Using 1 core(s) for MLP MD
2024-03-22 09:52:58 hpcnode82 mlptrain.log[259964] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:52:59 hpcnode82 mlptrain.log[259968] INFO Running an extra 1600.0 fs of MD
2024-03-22 09:52:59 hpcnode82 mlptrain.log[259968] INFO Running MLP MD
2024-03-22 09:52:59 hpcnode82 mlptrain.log[259968] INFO Using 1 core(s) for MLP MD
2024-03-22 09:52:59 hpcnode82 mlptrain.log[259968] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:52:59 hpcnode82 mlptrain.log[259970] INFO Running an extra 1600.0 fs of MD
2024-03-22 09:52:59 hpcnode82 mlptrain.log[259970] INFO Running MLP MD
2024-03-22 09:52:59 hpcnode82 mlptrain.log[259970] INFO Using 1 core(s) for MLP MD
2024-03-22 09:52:59 hpcnode82 mlptrain.log[259970] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:53:00 hpcnode82 mlptrain.log[259971] INFO Running an extra 1600.0 fs of MD
2024-03-22 09:53:00 hpcnode82 mlptrain.log[259971] INFO Running MLP MD
2024-03-22 09:53:00 hpcnode82 mlptrain.log[259971] INFO Using 1 core(s) for MLP MD
2024-03-22 09:53:00 hpcnode82 mlptrain.log[259971] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:53:01 hpcnode82 mlptrain.log[259969] INFO Running an extra 1600.0 fs of MD
2024-03-22 09:53:01 hpcnode82 mlptrain.log[259969] INFO Running MLP MD
2024-03-22 09:53:01 hpcnode82 mlptrain.log[259969] INFO Using 1 core(s) for MLP MD
2024-03-22 09:53:01 hpcnode82 mlptrain.log[259969] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:53:02 hpcnode82 mlptrain.log[259963] INFO Running an extra 1600.0 fs of MD
2024-03-22 09:53:02 hpcnode82 mlptrain.log[259963] INFO Running MLP MD
2024-03-22 09:53:02 hpcnode82 mlptrain.log[259963] INFO Using 1 core(s) for MLP MD
2024-03-22 09:53:02 hpcnode82 mlptrain.log[259963] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:53:03 hpcnode82 mlptrain.log[259972] INFO Running an extra 1600.0 fs of MD
2024-03-22 09:53:03 hpcnode82 mlptrain.log[259972] INFO Running MLP MD
2024-03-22 09:53:03 hpcnode82 mlptrain.log[259972] INFO Using 1 core(s) for MLP MD
2024-03-22 09:53:03 hpcnode82 mlptrain.log[259972] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:53:04 hpcnode82 mlptrain.log[259967] INFO Running an extra 1600.0 fs of MD
2024-03-22 09:53:04 hpcnode82 mlptrain.log[259967] INFO Running MLP MD
2024-03-22 09:53:04 hpcnode82 mlptrain.log[259967] INFO Using 1 core(s) for MLP MD
2024-03-22 09:53:04 hpcnode82 mlptrain.log[259967] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:53:05 hpcnode82 mlptrain.log[259965] INFO Running an extra 1600.0 fs of MD
2024-03-22 09:53:05 hpcnode82 mlptrain.log[259965] INFO Running MLP MD
2024-03-22 09:53:05 hpcnode82 mlptrain.log[259965] INFO Using 1 core(s) for MLP MD
2024-03-22 09:53:05 hpcnode82 mlptrain.log[259965] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-22 09:56:33 hpcnode82 mlptrain.log[259966] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 09:56:36 hpcnode82 mlptrain.log[259969] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 09:56:37 hpcnode82 mlptrain.log[259971] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 09:56:39 hpcnode82 mlptrain.log[259963] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 09:56:39 hpcnode82 mlptrain.log[259967] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 09:56:39 hpcnode82 mlptrain.log[259972] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 09:56:40 hpcnode82 mlptrain.log[259965] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 09:56:41 hpcnode82 mlptrain.log[259964] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 09:56:41 hpcnode82 mlptrain.log[259968] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 09:56:44 hpcnode82 mlptrain.log[259970] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 09:58:23 hpcnode82 mlptrain.log[259965] INFO Running MLP MD
2024-03-22 09:58:23 hpcnode82 mlptrain.log[259965] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:23 hpcnode82 mlptrain.log[259965] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:24 hpcnode82 mlptrain.log[259966] INFO Running MLP MD
2024-03-22 09:58:24 hpcnode82 mlptrain.log[259966] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:24 hpcnode82 mlptrain.log[259966] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:25 hpcnode82 mlptrain.log[259971] INFO Running MLP MD
2024-03-22 09:58:25 hpcnode82 mlptrain.log[259971] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:25 hpcnode82 mlptrain.log[259971] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:26 hpcnode82 mlptrain.log[259965] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 09:58:27 hpcnode82 mlptrain.log[259965] INFO Running MLP MD
2024-03-22 09:58:27 hpcnode82 mlptrain.log[259965] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:27 hpcnode82 mlptrain.log[259965] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:27 hpcnode82 mlptrain.log[259966] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 09:58:28 hpcnode82 mlptrain.log[259971] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 09:58:29 hpcnode82 mlptrain.log[259966] INFO Running MLP MD
2024-03-22 09:58:29 hpcnode82 mlptrain.log[259966] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:29 hpcnode82 mlptrain.log[259966] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:29 hpcnode82 mlptrain.log[259969] INFO Running MLP MD
2024-03-22 09:58:29 hpcnode82 mlptrain.log[259969] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:29 hpcnode82 mlptrain.log[259969] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:29 hpcnode82 mlptrain.log[259971] INFO Running MLP MD
2024-03-22 09:58:29 hpcnode82 mlptrain.log[259971] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:29 hpcnode82 mlptrain.log[259971] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:30 hpcnode82 mlptrain.log[259965] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 09:58:30 hpcnode82 mlptrain.log[259963] INFO Running MLP MD
2024-03-22 09:58:30 hpcnode82 mlptrain.log[259963] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:30 hpcnode82 mlptrain.log[259963] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:32 hpcnode82 mlptrain.log[259966] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 09:58:32 hpcnode82 mlptrain.log[259970] INFO Running MLP MD
2024-03-22 09:58:32 hpcnode82 mlptrain.log[259970] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:32 hpcnode82 mlptrain.log[259970] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:32 hpcnode82 mlptrain.log[259969] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 09:58:32 hpcnode82 mlptrain.log[259971] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 09:58:33 hpcnode82 mlptrain.log[259965] INFO Running MLP MD
2024-03-22 09:58:33 hpcnode82 mlptrain.log[259965] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:33 hpcnode82 mlptrain.log[259965] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:33 hpcnode82 mlptrain.log[259963] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 09:58:33 hpcnode82 mlptrain.log[259969] INFO Running MLP MD
2024-03-22 09:58:33 hpcnode82 mlptrain.log[259969] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:33 hpcnode82 mlptrain.log[259969] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:34 hpcnode82 mlptrain.log[259966] INFO Running MLP MD
2024-03-22 09:58:34 hpcnode82 mlptrain.log[259966] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:34 hpcnode82 mlptrain.log[259966] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:35 hpcnode82 mlptrain.log[259963] INFO Running MLP MD
2024-03-22 09:58:35 hpcnode82 mlptrain.log[259963] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:35 hpcnode82 mlptrain.log[259963] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:35 hpcnode82 mlptrain.log[259971] INFO Running MLP MD
2024-03-22 09:58:35 hpcnode82 mlptrain.log[259971] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:35 hpcnode82 mlptrain.log[259971] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:35 hpcnode82 mlptrain.log[259968] INFO Running MLP MD
2024-03-22 09:58:35 hpcnode82 mlptrain.log[259968] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:35 hpcnode82 mlptrain.log[259968] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:35 hpcnode82 mlptrain.log[259970] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 09:58:36 hpcnode82 mlptrain.log[259965] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 09:58:36 hpcnode82 mlptrain.log[259969] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 09:58:36 hpcnode82 mlptrain.log[259970] INFO Running MLP MD
2024-03-22 09:58:36 hpcnode82 mlptrain.log[259970] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:36 hpcnode82 mlptrain.log[259970] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:37 hpcnode82 mlptrain.log[259967] INFO Running MLP MD
2024-03-22 09:58:37 hpcnode82 mlptrain.log[259967] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:37 hpcnode82 mlptrain.log[259967] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:37 hpcnode82 mlptrain.log[259966] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 09:58:37 hpcnode82 mlptrain.log[259963] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 09:58:38 hpcnode82 mlptrain.log[259968] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 09:58:38 hpcnode82 mlptrain.log[259971] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 09:58:39 hpcnode82 mlptrain.log[259969] INFO Running MLP MD
2024-03-22 09:58:39 hpcnode82 mlptrain.log[259969] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:39 hpcnode82 mlptrain.log[259969] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:39 hpcnode82 mlptrain.log[259968] INFO Running MLP MD
2024-03-22 09:58:39 hpcnode82 mlptrain.log[259968] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:39 hpcnode82 mlptrain.log[259968] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:40 hpcnode82 mlptrain.log[259970] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 09:58:40 hpcnode82 mlptrain.log[259967] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 09:58:40 hpcnode82 mlptrain.log[259963] INFO Running MLP MD
2024-03-22 09:58:40 hpcnode82 mlptrain.log[259963] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:40 hpcnode82 mlptrain.log[259963] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:41 hpcnode82 mlptrain.log[259967] INFO Running MLP MD
2024-03-22 09:58:41 hpcnode82 mlptrain.log[259967] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:41 hpcnode82 mlptrain.log[259967] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:42 hpcnode82 mlptrain.log[259965] INFO Running MLP MD
2024-03-22 09:58:42 hpcnode82 mlptrain.log[259965] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:42 hpcnode82 mlptrain.log[259965] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:42 hpcnode82 mlptrain.log[259968] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 09:58:42 hpcnode82 mlptrain.log[259970] INFO Running MLP MD
2024-03-22 09:58:42 hpcnode82 mlptrain.log[259970] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:42 hpcnode82 mlptrain.log[259970] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:42 hpcnode82 mlptrain.log[259969] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 09:58:43 hpcnode82 mlptrain.log[259963] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 09:58:43 hpcnode82 mlptrain.log[259966] INFO Running MLP MD
2024-03-22 09:58:43 hpcnode82 mlptrain.log[259966] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:43 hpcnode82 mlptrain.log[259966] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:44 hpcnode82 mlptrain.log[259971] INFO Running MLP MD
2024-03-22 09:58:44 hpcnode82 mlptrain.log[259971] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:44 hpcnode82 mlptrain.log[259971] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:44 hpcnode82 mlptrain.log[259972] INFO Running MLP MD
2024-03-22 09:58:44 hpcnode82 mlptrain.log[259972] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:44 hpcnode82 mlptrain.log[259972] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:44 hpcnode82 mlptrain.log[259967] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 09:58:45 hpcnode82 mlptrain.log[259968] INFO Running MLP MD
2024-03-22 09:58:45 hpcnode82 mlptrain.log[259968] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:45 hpcnode82 mlptrain.log[259968] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:45 hpcnode82 mlptrain.log[259965] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 09:58:45 hpcnode82 mlptrain.log[259970] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 09:58:47 hpcnode82 mlptrain.log[259966] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 09:58:47 hpcnode82 mlptrain.log[259967] INFO Running MLP MD
2024-03-22 09:58:47 hpcnode82 mlptrain.log[259967] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:47 hpcnode82 mlptrain.log[259967] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:47 hpcnode82 mlptrain.log[259972] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 09:58:47 hpcnode82 mlptrain.log[259971] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 09:58:48 hpcnode82 mlptrain.log[259968] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 09:58:49 hpcnode82 mlptrain.log[259972] INFO Running MLP MD
2024-03-22 09:58:49 hpcnode82 mlptrain.log[259964] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 09:58:49 hpcnode82 autode.log.log[259964] INFO Calculation is in the gas phase
2024-03-22 09:58:49 hpcnode82 autode.log.log[259964] INFO Running calculation tmp_orca
2024-03-22 09:58:49 hpcnode82 autode.log.log[259964] INFO Generating input file(s) for tmp_orca
2024-03-22 09:58:49 hpcnode82 autode.log.log[259964] INFO No calculations have been performed here yet
2024-03-22 09:58:49 hpcnode82 autode.log.log[259964] INFO Running tmp_orca.inp using orca
2024-03-22 09:58:49 hpcnode82 autode.log.log[259964] INFO Setting the availability of ORCA
2024-03-22 09:58:49 hpcnode82 autode.log.log[259964] INFO ORCA is available
2024-03-22 09:58:49 hpcnode82 autode.log.log[259964] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpw9bx8j9s
2024-03-22 09:58:49 hpcnode82 autode.log.log[259964] INFO Copying ['tmp_orca.inp']
2024-03-22 09:58:49 hpcnode82 autode.log.log[259964] INFO Function   ...running
2024-03-22 09:58:49 hpcnode82 mlptrain.log[259972] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:49 hpcnode82 mlptrain.log[259972] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:49 hpcnode82 mlptrain.log[259969] INFO Running MLP MD
2024-03-22 09:58:49 hpcnode82 mlptrain.log[259969] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:49 hpcnode82 mlptrain.log[259969] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:49 hpcnode82 mlptrain.log[259963] INFO Running MLP MD
2024-03-22 09:58:49 hpcnode82 mlptrain.log[259963] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:49 hpcnode82 mlptrain.log[259963] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:51 hpcnode82 mlptrain.log[259967] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 09:58:51 hpcnode82 mlptrain.log[259972] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 09:58:51 hpcnode82 mlptrain.log[259969] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 09:58:52 hpcnode82 mlptrain.log[259970] INFO Running MLP MD
2024-03-22 09:58:52 hpcnode82 mlptrain.log[259970] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:52 hpcnode82 mlptrain.log[259970] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:52 hpcnode82 mlptrain.log[259963] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 09:58:54 hpcnode82 mlptrain.log[259972] INFO Running MLP MD
2024-03-22 09:58:54 hpcnode82 mlptrain.log[259972] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:54 hpcnode82 mlptrain.log[259972] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:54 hpcnode82 mlptrain.log[259968] INFO Running MLP MD
2024-03-22 09:58:54 hpcnode82 mlptrain.log[259968] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:54 hpcnode82 mlptrain.log[259968] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:55 hpcnode82 mlptrain.log[259970] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 09:58:57 hpcnode82 mlptrain.log[259967] INFO Running MLP MD
2024-03-22 09:58:57 hpcnode82 mlptrain.log[259967] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:57 hpcnode82 mlptrain.log[259967] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:57 hpcnode82 mlptrain.log[259965] INFO Running MLP MD
2024-03-22 09:58:57 hpcnode82 mlptrain.log[259965] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:57 hpcnode82 mlptrain.log[259965] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:57 hpcnode82 mlptrain.log[259968] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 09:58:58 hpcnode82 mlptrain.log[259972] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 09:58:59 hpcnode82 mlptrain.log[259966] INFO Running MLP MD
2024-03-22 09:58:59 hpcnode82 mlptrain.log[259966] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:59 hpcnode82 mlptrain.log[259966] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:58:59 hpcnode82 mlptrain.log[259971] INFO Running MLP MD
2024-03-22 09:58:59 hpcnode82 mlptrain.log[259971] INFO Using 1 core(s) for MLP MD
2024-03-22 09:58:59 hpcnode82 mlptrain.log[259971] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:00 hpcnode82 mlptrain.log[259965] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 09:59:00 hpcnode82 mlptrain.log[259967] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 09:59:02 hpcnode82 mlptrain.log[259966] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 09:59:02 hpcnode82 mlptrain.log[259971] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 09:59:04 hpcnode82 mlptrain.log[259972] INFO Running MLP MD
2024-03-22 09:59:04 hpcnode82 mlptrain.log[259972] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:04 hpcnode82 mlptrain.log[259972] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:04 hpcnode82 mlptrain.log[259969] INFO Running MLP MD
2024-03-22 09:59:04 hpcnode82 mlptrain.log[259969] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:04 hpcnode82 mlptrain.log[259969] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:04 hpcnode82 mlptrain.log[259963] INFO Running MLP MD
2024-03-22 09:59:04 hpcnode82 mlptrain.log[259963] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:04 hpcnode82 mlptrain.log[259963] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:07 hpcnode82 mlptrain.log[259972] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 09:59:07 hpcnode82 mlptrain.log[259969] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 09:59:07 hpcnode82 mlptrain.log[259970] INFO Running MLP MD
2024-03-22 09:59:07 hpcnode82 mlptrain.log[259970] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:07 hpcnode82 mlptrain.log[259970] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:08 hpcnode82 mlptrain.log[259963] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 09:59:10 hpcnode82 mlptrain.log[259968] INFO Running MLP MD
2024-03-22 09:59:10 hpcnode82 mlptrain.log[259968] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:10 hpcnode82 mlptrain.log[259968] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:11 hpcnode82 mlptrain.log[259970] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 09:59:13 hpcnode82 mlptrain.log[259967] INFO Running MLP MD
2024-03-22 09:59:13 hpcnode82 mlptrain.log[259967] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:13 hpcnode82 mlptrain.log[259967] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:13 hpcnode82 mlptrain.log[259968] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 09:59:16 hpcnode82 mlptrain.log[259967] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 09:59:16 hpcnode82 mlptrain.log[259965] INFO Running MLP MD
2024-03-22 09:59:16 hpcnode82 mlptrain.log[259965] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:16 hpcnode82 mlptrain.log[259965] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:18 hpcnode82 mlptrain.log[259966] INFO Running MLP MD
2024-03-22 09:59:18 hpcnode82 mlptrain.log[259966] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:18 hpcnode82 mlptrain.log[259966] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:18 hpcnode82 mlptrain.log[259971] INFO Running MLP MD
2024-03-22 09:59:18 hpcnode82 mlptrain.log[259971] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:18 hpcnode82 mlptrain.log[259971] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:19 hpcnode82 mlptrain.log[259965] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 09:59:19 hpcnode82 mlptrain.log[259972] INFO Running MLP MD
2024-03-22 09:59:19 hpcnode82 mlptrain.log[259972] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:19 hpcnode82 mlptrain.log[259972] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:21 hpcnode82 mlptrain.log[259971] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 09:59:21 hpcnode82 mlptrain.log[259966] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 09:59:23 hpcnode82 mlptrain.log[259972] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 09:59:23 hpcnode82 mlptrain.log[259963] INFO Running MLP MD
2024-03-22 09:59:23 hpcnode82 mlptrain.log[259963] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:23 hpcnode82 mlptrain.log[259963] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:24 hpcnode82 mlptrain.log[259969] INFO Running MLP MD
2024-03-22 09:59:24 hpcnode82 mlptrain.log[259969] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:24 hpcnode82 mlptrain.log[259969] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:27 hpcnode82 mlptrain.log[259963] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 09:59:27 hpcnode82 mlptrain.log[259969] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 09:59:27 hpcnode82 mlptrain.log[259970] INFO Running MLP MD
2024-03-22 09:59:27 hpcnode82 mlptrain.log[259970] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:27 hpcnode82 mlptrain.log[259970] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:30 hpcnode82 mlptrain.log[259968] INFO Running MLP MD
2024-03-22 09:59:30 hpcnode82 mlptrain.log[259968] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:30 hpcnode82 mlptrain.log[259968] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:31 hpcnode82 mlptrain.log[259970] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 09:59:33 hpcnode82 mlptrain.log[259967] INFO Running MLP MD
2024-03-22 09:59:33 hpcnode82 mlptrain.log[259967] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:33 hpcnode82 mlptrain.log[259967] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:33 hpcnode82 mlptrain.log[259968] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 09:59:36 hpcnode82 mlptrain.log[259967] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 09:59:39 hpcnode82 mlptrain.log[259972] INFO Running MLP MD
2024-03-22 09:59:39 hpcnode82 mlptrain.log[259972] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:39 hpcnode82 mlptrain.log[259972] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:40 hpcnode82 mlptrain.log[259965] INFO Running MLP MD
2024-03-22 09:59:40 hpcnode82 mlptrain.log[259965] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:40 hpcnode82 mlptrain.log[259965] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:42 hpcnode82 mlptrain.log[259971] INFO Running MLP MD
2024-03-22 09:59:42 hpcnode82 mlptrain.log[259971] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:42 hpcnode82 mlptrain.log[259971] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:42 hpcnode82 mlptrain.log[259972] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 09:59:42 hpcnode82 mlptrain.log[259966] INFO Running MLP MD
2024-03-22 09:59:42 hpcnode82 mlptrain.log[259966] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:42 hpcnode82 mlptrain.log[259966] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:43 hpcnode82 mlptrain.log[259965] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 09:59:44 hpcnode82 mlptrain.log[259971] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 09:59:46 hpcnode82 mlptrain.log[259966] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 09:59:47 hpcnode82 mlptrain.log[259963] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 09:59:47 hpcnode82 mlptrain.log[259969] INFO Running MLP MD
2024-03-22 09:59:47 hpcnode82 mlptrain.log[259969] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:47 hpcnode82 mlptrain.log[259969] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:49 hpcnode82 mlptrain.log[259963] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 09:59:49 hpcnode82 autode.log.log[259963] INFO Calculation is in the gas phase
2024-03-22 09:59:49 hpcnode82 autode.log.log[259963] INFO Running calculation tmp_orca
2024-03-22 09:59:49 hpcnode82 autode.log.log[259963] INFO Generating input file(s) for tmp_orca
2024-03-22 09:59:49 hpcnode82 autode.log.log[259963] INFO No calculations have been performed here yet
2024-03-22 09:59:49 hpcnode82 autode.log.log[259963] INFO Running tmp_orca.inp using orca
2024-03-22 09:59:49 hpcnode82 autode.log.log[259963] INFO Setting the availability of ORCA
2024-03-22 09:59:49 hpcnode82 autode.log.log[259963] INFO ORCA is available
2024-03-22 09:59:49 hpcnode82 autode.log.log[259963] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp2n6kjthg
2024-03-22 09:59:49 hpcnode82 autode.log.log[259963] INFO Copying ['tmp_orca.inp']
2024-03-22 09:59:49 hpcnode82 autode.log.log[259963] INFO Function   ...running
2024-03-22 09:59:50 hpcnode82 mlptrain.log[259969] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 09:59:51 hpcnode82 mlptrain.log[259970] INFO Running MLP MD
2024-03-22 09:59:51 hpcnode82 mlptrain.log[259970] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:51 hpcnode82 mlptrain.log[259970] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:54 hpcnode82 mlptrain.log[259968] INFO Running MLP MD
2024-03-22 09:59:54 hpcnode82 mlptrain.log[259968] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:54 hpcnode82 mlptrain.log[259968] INFO Initialising initial velocities for 300.0 K
2024-03-22 09:59:55 hpcnode82 mlptrain.log[259970] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 09:59:57 hpcnode82 mlptrain.log[259968] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 09:59:57 hpcnode82 mlptrain.log[259967] INFO Running MLP MD
2024-03-22 09:59:57 hpcnode82 mlptrain.log[259967] INFO Using 1 core(s) for MLP MD
2024-03-22 09:59:57 hpcnode82 mlptrain.log[259967] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:00:01 hpcnode82 mlptrain.log[259967] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 10:00:02 hpcnode82 mlptrain.log[259972] INFO Running MLP MD
2024-03-22 10:00:02 hpcnode82 mlptrain.log[259972] INFO Using 1 core(s) for MLP MD
2024-03-22 10:00:02 hpcnode82 mlptrain.log[259972] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:00:05 hpcnode82 mlptrain.log[259972] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 10:00:11 hpcnode82 mlptrain.log[259965] INFO Running MLP MD
2024-03-22 10:00:11 hpcnode82 mlptrain.log[259965] INFO Using 1 core(s) for MLP MD
2024-03-22 10:00:11 hpcnode82 mlptrain.log[259965] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:00:13 hpcnode82 mlptrain.log[259966] INFO Running MLP MD
2024-03-22 10:00:13 hpcnode82 mlptrain.log[259966] INFO Using 1 core(s) for MLP MD
2024-03-22 10:00:13 hpcnode82 mlptrain.log[259966] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:00:14 hpcnode82 mlptrain.log[259971] INFO Running MLP MD
2024-03-22 10:00:14 hpcnode82 mlptrain.log[259971] INFO Using 1 core(s) for MLP MD
2024-03-22 10:00:14 hpcnode82 mlptrain.log[259971] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:00:14 hpcnode82 mlptrain.log[259965] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 10:00:16 hpcnode82 mlptrain.log[259966] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 10:00:17 hpcnode82 mlptrain.log[259971] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 10:00:17 hpcnode82 mlptrain.log[259969] INFO Running MLP MD
2024-03-22 10:00:17 hpcnode82 mlptrain.log[259969] INFO Using 1 core(s) for MLP MD
2024-03-22 10:00:17 hpcnode82 mlptrain.log[259969] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:00:20 hpcnode82 mlptrain.log[259969] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 10:00:24 hpcnode82 mlptrain.log[259970] INFO Running MLP MD
2024-03-22 10:00:24 hpcnode82 mlptrain.log[259970] INFO Using 1 core(s) for MLP MD
2024-03-22 10:00:24 hpcnode82 mlptrain.log[259970] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:00:26 hpcnode82 mlptrain.log[259968] INFO Running MLP MD
2024-03-22 10:00:26 hpcnode82 mlptrain.log[259968] INFO Using 1 core(s) for MLP MD
2024-03-22 10:00:26 hpcnode82 mlptrain.log[259968] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:00:26 hpcnode82 mlptrain.log[259970] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 10:00:28 hpcnode82 mlptrain.log[259967] INFO Running MLP MD
2024-03-22 10:00:28 hpcnode82 mlptrain.log[259967] INFO Using 1 core(s) for MLP MD
2024-03-22 10:00:28 hpcnode82 mlptrain.log[259967] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:00:29 hpcnode82 mlptrain.log[259968] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 10:00:31 hpcnode82 mlptrain.log[259967] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 10:00:32 hpcnode82 mlptrain.log[259972] INFO Running MLP MD
2024-03-22 10:00:32 hpcnode82 mlptrain.log[259972] INFO Using 1 core(s) for MLP MD
2024-03-22 10:00:32 hpcnode82 mlptrain.log[259972] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:00:35 hpcnode82 mlptrain.log[259972] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 10:00:50 hpcnode82 mlptrain.log[259965] INFO Running MLP MD
2024-03-22 10:00:50 hpcnode82 mlptrain.log[259965] INFO Using 1 core(s) for MLP MD
2024-03-22 10:00:50 hpcnode82 mlptrain.log[259965] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:00:52 hpcnode82 mlptrain.log[259971] INFO Running MLP MD
2024-03-22 10:00:52 hpcnode82 mlptrain.log[259971] INFO Using 1 core(s) for MLP MD
2024-03-22 10:00:52 hpcnode82 mlptrain.log[259971] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:00:53 hpcnode82 mlptrain.log[259966] INFO Running MLP MD
2024-03-22 10:00:53 hpcnode82 mlptrain.log[259966] INFO Using 1 core(s) for MLP MD
2024-03-22 10:00:53 hpcnode82 mlptrain.log[259966] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:00:53 hpcnode82 mlptrain.log[259965] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 10:00:54 hpcnode82 mlptrain.log[259971] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 10:00:56 hpcnode82 mlptrain.log[259966] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 10:00:57 hpcnode82 mlptrain.log[259969] INFO Running MLP MD
2024-03-22 10:00:57 hpcnode82 mlptrain.log[259969] INFO Using 1 core(s) for MLP MD
2024-03-22 10:00:57 hpcnode82 mlptrain.log[259969] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:01:00 hpcnode82 mlptrain.log[259969] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 10:01:05 hpcnode82 mlptrain.log[259968] INFO Running MLP MD
2024-03-22 10:01:05 hpcnode82 mlptrain.log[259968] INFO Using 1 core(s) for MLP MD
2024-03-22 10:01:05 hpcnode82 mlptrain.log[259968] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:01:06 hpcnode82 mlptrain.log[259970] INFO Running MLP MD
2024-03-22 10:01:06 hpcnode82 mlptrain.log[259970] INFO Using 1 core(s) for MLP MD
2024-03-22 10:01:06 hpcnode82 mlptrain.log[259970] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:01:07 hpcnode82 mlptrain.log[259967] INFO Running MLP MD
2024-03-22 10:01:07 hpcnode82 mlptrain.log[259967] INFO Using 1 core(s) for MLP MD
2024-03-22 10:01:07 hpcnode82 mlptrain.log[259967] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:01:08 hpcnode82 mlptrain.log[259968] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 10:01:09 hpcnode82 mlptrain.log[259970] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 10:01:11 hpcnode82 mlptrain.log[259967] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 10:01:11 hpcnode82 mlptrain.log[259972] INFO Running MLP MD
2024-03-22 10:01:11 hpcnode82 mlptrain.log[259972] INFO Using 1 core(s) for MLP MD
2024-03-22 10:01:11 hpcnode82 mlptrain.log[259972] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:01:14 hpcnode82 mlptrain.log[259972] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 10:01:42 hpcnode82 mlptrain.log[259965] INFO Running MLP MD
2024-03-22 10:01:42 hpcnode82 mlptrain.log[259965] INFO Using 1 core(s) for MLP MD
2024-03-22 10:01:42 hpcnode82 mlptrain.log[259965] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:01:44 hpcnode82 mlptrain.log[259965] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 10:01:47 hpcnode82 mlptrain.log[259966] INFO Running MLP MD
2024-03-22 10:01:47 hpcnode82 mlptrain.log[259966] INFO Using 1 core(s) for MLP MD
2024-03-22 10:01:47 hpcnode82 mlptrain.log[259966] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:01:48 hpcnode82 mlptrain.log[259971] INFO Running MLP MD
2024-03-22 10:01:48 hpcnode82 mlptrain.log[259971] INFO Using 1 core(s) for MLP MD
2024-03-22 10:01:48 hpcnode82 mlptrain.log[259971] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:01:50 hpcnode82 mlptrain.log[259966] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 10:01:51 hpcnode82 mlptrain.log[259971] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 10:01:52 hpcnode82 mlptrain.log[259969] INFO Running MLP MD
2024-03-22 10:01:52 hpcnode82 mlptrain.log[259969] INFO Using 1 core(s) for MLP MD
2024-03-22 10:01:52 hpcnode82 mlptrain.log[259969] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:01:55 hpcnode82 mlptrain.log[259969] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 10:01:56 hpcnode82 mlptrain.log[259968] INFO Running MLP MD
2024-03-22 10:01:56 hpcnode82 mlptrain.log[259968] INFO Using 1 core(s) for MLP MD
2024-03-22 10:01:56 hpcnode82 mlptrain.log[259968] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:01:59 hpcnode82 mlptrain.log[259968] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 10:02:00 hpcnode82 mlptrain.log[259970] INFO Running MLP MD
2024-03-22 10:02:00 hpcnode82 mlptrain.log[259970] INFO Using 1 core(s) for MLP MD
2024-03-22 10:02:00 hpcnode82 mlptrain.log[259970] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:02:01 hpcnode82 mlptrain.log[259967] INFO Running MLP MD
2024-03-22 10:02:01 hpcnode82 mlptrain.log[259967] INFO Using 1 core(s) for MLP MD
2024-03-22 10:02:01 hpcnode82 mlptrain.log[259967] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:02:03 hpcnode82 mlptrain.log[259970] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 10:02:04 hpcnode82 mlptrain.log[259967] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 10:02:04 hpcnode82 mlptrain.log[259972] INFO Running MLP MD
2024-03-22 10:02:04 hpcnode82 mlptrain.log[259972] INFO Using 1 core(s) for MLP MD
2024-03-22 10:02:04 hpcnode82 mlptrain.log[259972] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:02:07 hpcnode82 mlptrain.log[259972] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 10:02:44 hpcnode82 mlptrain.log[259965] INFO Running MLP MD
2024-03-22 10:02:44 hpcnode82 mlptrain.log[259965] INFO Using 1 core(s) for MLP MD
2024-03-22 10:02:44 hpcnode82 mlptrain.log[259965] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:02:47 hpcnode82 mlptrain.log[259965] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 10:02:52 hpcnode82 mlptrain.log[259971] INFO Running MLP MD
2024-03-22 10:02:52 hpcnode82 mlptrain.log[259971] INFO Using 1 core(s) for MLP MD
2024-03-22 10:02:52 hpcnode82 mlptrain.log[259971] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:02:54 hpcnode82 mlptrain.log[259966] INFO Running MLP MD
2024-03-22 10:02:54 hpcnode82 mlptrain.log[259966] INFO Using 1 core(s) for MLP MD
2024-03-22 10:02:54 hpcnode82 mlptrain.log[259966] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:02:55 hpcnode82 mlptrain.log[259971] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 10:02:57 hpcnode82 mlptrain.log[259966] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 10:02:59 hpcnode82 mlptrain.log[259969] INFO Running MLP MD
2024-03-22 10:02:59 hpcnode82 mlptrain.log[259969] INFO Using 1 core(s) for MLP MD
2024-03-22 10:02:59 hpcnode82 mlptrain.log[259969] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:03:02 hpcnode82 mlptrain.log[259969] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 10:03:08 hpcnode82 mlptrain.log[259968] INFO Running MLP MD
2024-03-22 10:03:08 hpcnode82 mlptrain.log[259968] INFO Using 1 core(s) for MLP MD
2024-03-22 10:03:08 hpcnode82 mlptrain.log[259968] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:03:08 hpcnode82 mlptrain.log[259972] INFO Running MLP MD
2024-03-22 10:03:08 hpcnode82 mlptrain.log[259972] INFO Using 1 core(s) for MLP MD
2024-03-22 10:03:08 hpcnode82 mlptrain.log[259972] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:03:11 hpcnode82 mlptrain.log[259972] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 10:03:11 hpcnode82 mlptrain.log[259968] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 10:03:12 hpcnode82 mlptrain.log[259967] INFO Running MLP MD
2024-03-22 10:03:12 hpcnode82 mlptrain.log[259967] INFO Using 1 core(s) for MLP MD
2024-03-22 10:03:12 hpcnode82 mlptrain.log[259967] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:03:15 hpcnode82 mlptrain.log[259967] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 10:03:18 hpcnode82 mlptrain.log[259970] INFO Running MLP MD
2024-03-22 10:03:18 hpcnode82 mlptrain.log[259970] INFO Using 1 core(s) for MLP MD
2024-03-22 10:03:18 hpcnode82 mlptrain.log[259970] INFO Initialising initial velocities for 300.0 K
2024-03-22 10:03:21 hpcnode82 mlptrain.log[259970] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 10:04:13 hpcnode82 mlptrain.log[259971] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 10:04:19 hpcnode82 mlptrain.log[259965] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 10:04:23 hpcnode82 mlptrain.log[259969] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 10:04:28 hpcnode82 mlptrain.log[259966] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 10:04:35 hpcnode82 mlptrain.log[259972] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 10:04:39 hpcnode82 mlptrain.log[259968] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 10:04:47 hpcnode82 mlptrain.log[259967] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 10:04:52 hpcnode82 mlptrain.log[259970] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 10:43:16 hpcnode82 autode.log.log[259963] INFO            ...done
2024-03-22 10:43:16 hpcnode82 autode.log.log[259963] INFO Copying back tmp_orca.inp
2024-03-22 10:43:16 hpcnode82 autode.log.log[259963] INFO Copying back tmp_orca.out
2024-03-22 10:43:16 hpcnode82 autode.log.log[259963] INFO Copying back tmp_orca.xyz
2024-03-22 10:43:16 hpcnode82 autode.log.log[259963] INFO Removing temporary directory
2024-03-22 10:43:16 hpcnode82 autode.log.log[259963] INFO Keeping input files
2024-03-22 10:43:16 hpcnode82 autode.log.log[259963] INFO Setting output file lines
2024-03-22 10:43:16 hpcnode82 autode.log.log[259963] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 10:43:16 hpcnode82 autode.log.log[259963] INFO Getting gradients from tmp_orca.out
2024-03-22 10:43:16 hpcnode82 autode.log.log[259963] INFO Getting energy from tmp_orca.out
2024-03-22 10:43:16 hpcnode82 autode.log.log[259963] INFO Checking for tmp_orca.out normal termination
2024-03-22 10:43:16 hpcnode82 autode.log.log[259963] INFO orca terminated normally
2024-03-22 10:43:16 hpcnode82 autode.log.log[259963] INFO Getting atomic charges from tmp_orca.out
2024-03-22 11:01:01 hpcnode82 autode.log.log[259964] INFO            ...done
2024-03-22 11:01:01 hpcnode82 autode.log.log[259964] INFO Copying back tmp_orca.inp
2024-03-22 11:01:01 hpcnode82 autode.log.log[259964] INFO Copying back tmp_orca.out
2024-03-22 11:01:01 hpcnode82 autode.log.log[259964] INFO Copying back tmp_orca.xyz
2024-03-22 11:01:01 hpcnode82 autode.log.log[259964] INFO Removing temporary directory
2024-03-22 11:01:01 hpcnode82 autode.log.log[259964] INFO Keeping input files
2024-03-22 11:01:01 hpcnode82 autode.log.log[259964] INFO Setting output file lines
2024-03-22 11:01:01 hpcnode82 autode.log.log[259964] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 11:01:01 hpcnode82 autode.log.log[259964] INFO Getting gradients from tmp_orca.out
2024-03-22 11:01:01 hpcnode82 autode.log.log[259964] INFO Getting energy from tmp_orca.out
2024-03-22 11:01:01 hpcnode82 autode.log.log[259964] INFO Checking for tmp_orca.out normal termination
2024-03-22 11:01:01 hpcnode82 autode.log.log[259964] INFO orca terminated normally
2024-03-22 11:01:01 hpcnode82 autode.log.log[259964] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-22 11:01:01 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-22 11:01:01 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-22 11:01:01 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-22 11:01:02 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-22 11:01:02 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *138* training data
2024-03-22 11:05:17 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 4.3 m
2024-03-22 11:05:17 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-22 11:05:21 hpcnode82 mlptrain.log[32114] INFO Running an extra 1600.0 fs of MD
2024-03-22 11:05:21 hpcnode82 mlptrain.log[32114] INFO Running MLP MD
2024-03-22 11:05:21 hpcnode82 mlptrain.log[32114] INFO Using 1 core(s) for MLP MD
2024-03-22 11:05:21 hpcnode82 mlptrain.log[32114] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:05:21 hpcnode82 mlptrain.log[32106] INFO Running an extra 1600.0 fs of MD
2024-03-22 11:05:21 hpcnode82 mlptrain.log[32106] INFO Running MLP MD
2024-03-22 11:05:21 hpcnode82 mlptrain.log[32106] INFO Using 1 core(s) for MLP MD
2024-03-22 11:05:21 hpcnode82 mlptrain.log[32106] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:05:21 hpcnode82 mlptrain.log[32109] INFO Running an extra 1600.0 fs of MD
2024-03-22 11:05:21 hpcnode82 mlptrain.log[32109] INFO Running MLP MD
2024-03-22 11:05:21 hpcnode82 mlptrain.log[32109] INFO Using 1 core(s) for MLP MD
2024-03-22 11:05:21 hpcnode82 mlptrain.log[32109] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:05:22 hpcnode82 mlptrain.log[32112] INFO Running an extra 1600.0 fs of MD
2024-03-22 11:05:22 hpcnode82 mlptrain.log[32112] INFO Running MLP MD
2024-03-22 11:05:22 hpcnode82 mlptrain.log[32112] INFO Using 1 core(s) for MLP MD
2024-03-22 11:05:22 hpcnode82 mlptrain.log[32112] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:05:23 hpcnode82 mlptrain.log[32110] INFO Running an extra 1600.0 fs of MD
2024-03-22 11:05:23 hpcnode82 mlptrain.log[32110] INFO Running MLP MD
2024-03-22 11:05:23 hpcnode82 mlptrain.log[32110] INFO Using 1 core(s) for MLP MD
2024-03-22 11:05:23 hpcnode82 mlptrain.log[32110] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:05:24 hpcnode82 mlptrain.log[32113] INFO Running an extra 1600.0 fs of MD
2024-03-22 11:05:24 hpcnode82 mlptrain.log[32113] INFO Running MLP MD
2024-03-22 11:05:24 hpcnode82 mlptrain.log[32113] INFO Using 1 core(s) for MLP MD
2024-03-22 11:05:24 hpcnode82 mlptrain.log[32113] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:05:25 hpcnode82 mlptrain.log[32115] INFO Running an extra 1600.0 fs of MD
2024-03-22 11:05:25 hpcnode82 mlptrain.log[32115] INFO Running MLP MD
2024-03-22 11:05:25 hpcnode82 mlptrain.log[32115] INFO Using 1 core(s) for MLP MD
2024-03-22 11:05:25 hpcnode82 mlptrain.log[32115] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:05:26 hpcnode82 mlptrain.log[32111] INFO Running an extra 1600.0 fs of MD
2024-03-22 11:05:26 hpcnode82 mlptrain.log[32111] INFO Running MLP MD
2024-03-22 11:05:26 hpcnode82 mlptrain.log[32111] INFO Using 1 core(s) for MLP MD
2024-03-22 11:05:26 hpcnode82 mlptrain.log[32111] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:05:28 hpcnode82 mlptrain.log[32108] INFO Running an extra 1600.0 fs of MD
2024-03-22 11:05:28 hpcnode82 mlptrain.log[32108] INFO Running MLP MD
2024-03-22 11:05:28 hpcnode82 mlptrain.log[32108] INFO Using 1 core(s) for MLP MD
2024-03-22 11:05:28 hpcnode82 mlptrain.log[32108] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:05:29 hpcnode82 mlptrain.log[32107] INFO Running an extra 1600.0 fs of MD
2024-03-22 11:05:29 hpcnode82 mlptrain.log[32107] INFO Running MLP MD
2024-03-22 11:05:29 hpcnode82 mlptrain.log[32107] INFO Using 1 core(s) for MLP MD
2024-03-22 11:05:29 hpcnode82 mlptrain.log[32107] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-22 11:09:13 hpcnode82 mlptrain.log[32109] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 11:09:13 hpcnode82 mlptrain.log[32106] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 11:09:14 hpcnode82 mlptrain.log[32114] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 11:09:15 hpcnode82 mlptrain.log[32112] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 11:09:15 hpcnode82 mlptrain.log[32113] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 11:09:16 hpcnode82 mlptrain.log[32110] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 11:09:17 hpcnode82 mlptrain.log[32115] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 11:09:18 hpcnode82 mlptrain.log[32108] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 11:09:19 hpcnode82 mlptrain.log[32111] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 11:09:20 hpcnode82 mlptrain.log[32107] INFO Running 3204 steps with a timestep of 0.5 fs
2024-03-22 11:11:09 hpcnode82 mlptrain.log[32114] INFO Running MLP MD
2024-03-22 11:11:09 hpcnode82 mlptrain.log[32114] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:09 hpcnode82 mlptrain.log[32114] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:12 hpcnode82 mlptrain.log[32109] INFO Running MLP MD
2024-03-22 11:11:12 hpcnode82 mlptrain.log[32109] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:12 hpcnode82 mlptrain.log[32109] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:12 hpcnode82 mlptrain.log[32114] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 11:11:13 hpcnode82 mlptrain.log[32112] INFO Running MLP MD
2024-03-22 11:11:13 hpcnode82 mlptrain.log[32112] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:13 hpcnode82 mlptrain.log[32112] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:13 hpcnode82 mlptrain.log[32115] INFO Running MLP MD
2024-03-22 11:11:13 hpcnode82 mlptrain.log[32115] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:13 hpcnode82 mlptrain.log[32115] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:14 hpcnode82 mlptrain.log[32110] INFO Running MLP MD
2024-03-22 11:11:14 hpcnode82 mlptrain.log[32110] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:14 hpcnode82 mlptrain.log[32110] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:14 hpcnode82 mlptrain.log[32114] INFO Running MLP MD
2024-03-22 11:11:14 hpcnode82 mlptrain.log[32114] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:14 hpcnode82 mlptrain.log[32114] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:14 hpcnode82 mlptrain.log[32111] INFO Running MLP MD
2024-03-22 11:11:14 hpcnode82 mlptrain.log[32111] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:14 hpcnode82 mlptrain.log[32111] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:15 hpcnode82 mlptrain.log[32109] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 11:11:16 hpcnode82 mlptrain.log[32112] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 11:11:16 hpcnode82 mlptrain.log[32115] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 11:11:16 hpcnode82 mlptrain.log[32106] INFO Running MLP MD
2024-03-22 11:11:16 hpcnode82 mlptrain.log[32106] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:16 hpcnode82 mlptrain.log[32106] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:16 hpcnode82 mlptrain.log[32113] INFO Running MLP MD
2024-03-22 11:11:16 hpcnode82 mlptrain.log[32113] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:16 hpcnode82 mlptrain.log[32113] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:17 hpcnode82 mlptrain.log[32109] INFO Running MLP MD
2024-03-22 11:11:17 hpcnode82 mlptrain.log[32109] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:17 hpcnode82 mlptrain.log[32109] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:17 hpcnode82 mlptrain.log[32114] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 11:11:17 hpcnode82 mlptrain.log[32110] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 11:11:17 hpcnode82 mlptrain.log[32112] INFO Running MLP MD
2024-03-22 11:11:17 hpcnode82 mlptrain.log[32111] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 11:11:17 hpcnode82 mlptrain.log[32112] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:17 hpcnode82 mlptrain.log[32112] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:18 hpcnode82 mlptrain.log[32115] INFO Running MLP MD
2024-03-22 11:11:18 hpcnode82 mlptrain.log[32115] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:18 hpcnode82 mlptrain.log[32115] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:19 hpcnode82 mlptrain.log[32110] INFO Running MLP MD
2024-03-22 11:11:19 hpcnode82 mlptrain.log[32110] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:19 hpcnode82 mlptrain.log[32110] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:19 hpcnode82 mlptrain.log[32111] INFO Running MLP MD
2024-03-22 11:11:19 hpcnode82 mlptrain.log[32111] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:19 hpcnode82 mlptrain.log[32111] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:20 hpcnode82 mlptrain.log[32114] INFO Running MLP MD
2024-03-22 11:11:20 hpcnode82 mlptrain.log[32114] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:20 hpcnode82 mlptrain.log[32114] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:20 hpcnode82 mlptrain.log[32106] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 11:11:20 hpcnode82 mlptrain.log[32113] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 11:11:20 hpcnode82 mlptrain.log[32109] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 11:11:21 hpcnode82 mlptrain.log[32112] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 11:11:21 hpcnode82 mlptrain.log[32115] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 11:11:21 hpcnode82 mlptrain.log[32106] INFO Running MLP MD
2024-03-22 11:11:21 hpcnode82 mlptrain.log[32113] INFO Running MLP MD
2024-03-22 11:11:21 hpcnode82 mlptrain.log[32106] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:21 hpcnode82 mlptrain.log[32106] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:21 hpcnode82 mlptrain.log[32113] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:21 hpcnode82 mlptrain.log[32113] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:22 hpcnode82 mlptrain.log[32108] INFO Running MLP MD
2024-03-22 11:11:22 hpcnode82 mlptrain.log[32108] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:22 hpcnode82 mlptrain.log[32108] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:22 hpcnode82 mlptrain.log[32110] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 11:11:22 hpcnode82 mlptrain.log[32111] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 11:11:22 hpcnode82 mlptrain.log[32109] INFO Running MLP MD
2024-03-22 11:11:23 hpcnode82 mlptrain.log[32109] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:23 hpcnode82 mlptrain.log[32109] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:23 hpcnode82 mlptrain.log[32114] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 11:11:23 hpcnode82 mlptrain.log[32112] INFO Running MLP MD
2024-03-22 11:11:23 hpcnode82 mlptrain.log[32112] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:23 hpcnode82 mlptrain.log[32112] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:23 hpcnode82 mlptrain.log[32115] INFO Running MLP MD
2024-03-22 11:11:23 hpcnode82 mlptrain.log[32115] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:23 hpcnode82 mlptrain.log[32115] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:24 hpcnode82 mlptrain.log[32106] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 11:11:24 hpcnode82 mlptrain.log[32113] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 11:11:25 hpcnode82 mlptrain.log[32110] INFO Running MLP MD
2024-03-22 11:11:25 hpcnode82 mlptrain.log[32110] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:25 hpcnode82 mlptrain.log[32110] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:25 hpcnode82 mlptrain.log[32111] INFO Running MLP MD
2024-03-22 11:11:25 hpcnode82 mlptrain.log[32111] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:25 hpcnode82 mlptrain.log[32111] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:25 hpcnode82 mlptrain.log[32108] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 11:11:26 hpcnode82 mlptrain.log[32109] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 11:11:26 hpcnode82 mlptrain.log[32108] INFO Running MLP MD
2024-03-22 11:11:26 hpcnode82 mlptrain.log[32108] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:26 hpcnode82 mlptrain.log[32108] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:27 hpcnode82 mlptrain.log[32112] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 11:11:27 hpcnode82 mlptrain.log[32106] INFO Running MLP MD
2024-03-22 11:11:27 hpcnode82 mlptrain.log[32106] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:27 hpcnode82 mlptrain.log[32106] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:27 hpcnode82 mlptrain.log[32113] INFO Running MLP MD
2024-03-22 11:11:27 hpcnode82 mlptrain.log[32113] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:27 hpcnode82 mlptrain.log[32113] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:27 hpcnode82 mlptrain.log[32115] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 11:11:27 hpcnode82 mlptrain.log[32107] INFO Running MLP MD
2024-03-22 11:11:27 hpcnode82 mlptrain.log[32107] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:27 hpcnode82 mlptrain.log[32107] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:28 hpcnode82 mlptrain.log[32111] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 11:11:28 hpcnode82 mlptrain.log[32110] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 11:11:29 hpcnode82 mlptrain.log[32108] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 11:11:30 hpcnode82 mlptrain.log[32114] INFO Running MLP MD
2024-03-22 11:11:30 hpcnode82 mlptrain.log[32114] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:30 hpcnode82 mlptrain.log[32114] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:31 hpcnode82 mlptrain.log[32106] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 11:11:31 hpcnode82 mlptrain.log[32113] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 11:11:31 hpcnode82 mlptrain.log[32107] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 11:11:32 hpcnode82 mlptrain.log[32107] INFO Running MLP MD
2024-03-22 11:11:32 hpcnode82 mlptrain.log[32107] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:32 hpcnode82 mlptrain.log[32107] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:32 hpcnode82 mlptrain.log[32109] INFO Running MLP MD
2024-03-22 11:11:32 hpcnode82 mlptrain.log[32109] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:32 hpcnode82 mlptrain.log[32109] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:32 hpcnode82 mlptrain.log[32108] INFO Running MLP MD
2024-03-22 11:11:32 hpcnode82 mlptrain.log[32108] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:32 hpcnode82 mlptrain.log[32108] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:33 hpcnode82 mlptrain.log[32114] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 11:11:33 hpcnode82 mlptrain.log[32112] INFO Running MLP MD
2024-03-22 11:11:33 hpcnode82 mlptrain.log[32112] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:33 hpcnode82 mlptrain.log[32112] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:33 hpcnode82 mlptrain.log[32115] INFO Running MLP MD
2024-03-22 11:11:33 hpcnode82 mlptrain.log[32115] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:33 hpcnode82 mlptrain.log[32115] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:35 hpcnode82 mlptrain.log[32111] INFO Running MLP MD
2024-03-22 11:11:35 hpcnode82 mlptrain.log[32111] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:35 hpcnode82 mlptrain.log[32111] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:35 hpcnode82 mlptrain.log[32110] INFO Running MLP MD
2024-03-22 11:11:35 hpcnode82 mlptrain.log[32110] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:35 hpcnode82 mlptrain.log[32110] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:35 hpcnode82 mlptrain.log[32107] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 11:11:36 hpcnode82 mlptrain.log[32109] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 11:11:36 hpcnode82 mlptrain.log[32108] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 11:11:36 hpcnode82 mlptrain.log[32115] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 11:11:37 hpcnode82 mlptrain.log[32112] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 11:11:37 hpcnode82 mlptrain.log[32106] INFO Running MLP MD
2024-03-22 11:11:37 hpcnode82 mlptrain.log[32106] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:37 hpcnode82 mlptrain.log[32106] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:37 hpcnode82 mlptrain.log[32113] INFO Running MLP MD
2024-03-22 11:11:37 hpcnode82 mlptrain.log[32113] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:37 hpcnode82 mlptrain.log[32113] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:38 hpcnode82 mlptrain.log[32111] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 11:11:38 hpcnode82 mlptrain.log[32110] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 11:11:38 hpcnode82 mlptrain.log[32107] INFO Running MLP MD
2024-03-22 11:11:38 hpcnode82 mlptrain.log[32107] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:38 hpcnode82 mlptrain.log[32107] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:40 hpcnode82 mlptrain.log[32113] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 11:11:40 hpcnode82 mlptrain.log[32106] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 11:11:42 hpcnode82 mlptrain.log[32107] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 11:11:42 hpcnode82 mlptrain.log[32108] INFO Running MLP MD
2024-03-22 11:11:42 hpcnode82 mlptrain.log[32108] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:42 hpcnode82 mlptrain.log[32108] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:46 hpcnode82 mlptrain.log[32108] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 11:11:46 hpcnode82 mlptrain.log[32114] INFO Running MLP MD
2024-03-22 11:11:46 hpcnode82 mlptrain.log[32114] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:46 hpcnode82 mlptrain.log[32114] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:48 hpcnode82 mlptrain.log[32107] INFO Running MLP MD
2024-03-22 11:11:48 hpcnode82 mlptrain.log[32107] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:48 hpcnode82 mlptrain.log[32107] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:48 hpcnode82 mlptrain.log[32109] INFO Running MLP MD
2024-03-22 11:11:48 hpcnode82 mlptrain.log[32109] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:48 hpcnode82 mlptrain.log[32109] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:49 hpcnode82 mlptrain.log[32114] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 11:11:50 hpcnode82 mlptrain.log[32112] INFO Running MLP MD
2024-03-22 11:11:50 hpcnode82 mlptrain.log[32112] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:50 hpcnode82 mlptrain.log[32112] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:50 hpcnode82 mlptrain.log[32115] INFO Running MLP MD
2024-03-22 11:11:50 hpcnode82 mlptrain.log[32115] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:50 hpcnode82 mlptrain.log[32115] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:51 hpcnode82 mlptrain.log[32111] INFO Running MLP MD
2024-03-22 11:11:51 hpcnode82 mlptrain.log[32111] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:51 hpcnode82 mlptrain.log[32111] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:51 hpcnode82 mlptrain.log[32107] INFO Running 132 steps with a timestep of 0.5 fs
2024-03-22 11:11:51 hpcnode82 mlptrain.log[32110] INFO Running MLP MD
2024-03-22 11:11:51 hpcnode82 mlptrain.log[32110] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:51 hpcnode82 mlptrain.log[32110] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:51 hpcnode82 mlptrain.log[32109] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 11:11:53 hpcnode82 mlptrain.log[32112] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 11:11:53 hpcnode82 mlptrain.log[32115] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 11:11:53 hpcnode82 mlptrain.log[32106] INFO Running MLP MD
2024-03-22 11:11:53 hpcnode82 mlptrain.log[32106] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:53 hpcnode82 mlptrain.log[32106] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:54 hpcnode82 mlptrain.log[32113] INFO Running MLP MD
2024-03-22 11:11:54 hpcnode82 mlptrain.log[32113] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:54 hpcnode82 mlptrain.log[32113] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:11:54 hpcnode82 mlptrain.log[32111] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 11:11:54 hpcnode82 mlptrain.log[32110] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 11:11:56 hpcnode82 mlptrain.log[32106] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 11:11:57 hpcnode82 mlptrain.log[32113] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 11:11:59 hpcnode82 mlptrain.log[32108] INFO Running MLP MD
2024-03-22 11:11:59 hpcnode82 mlptrain.log[32108] INFO Using 1 core(s) for MLP MD
2024-03-22 11:11:59 hpcnode82 mlptrain.log[32108] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:02 hpcnode82 mlptrain.log[32108] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 11:12:05 hpcnode82 mlptrain.log[32107] INFO Running MLP MD
2024-03-22 11:12:05 hpcnode82 mlptrain.log[32107] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:05 hpcnode82 mlptrain.log[32107] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:07 hpcnode82 mlptrain.log[32114] INFO Running MLP MD
2024-03-22 11:12:07 hpcnode82 mlptrain.log[32114] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:07 hpcnode82 mlptrain.log[32114] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:08 hpcnode82 mlptrain.log[32107] INFO Running 254 steps with a timestep of 0.5 fs
2024-03-22 11:12:08 hpcnode82 mlptrain.log[32109] INFO Running MLP MD
2024-03-22 11:12:08 hpcnode82 mlptrain.log[32109] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:08 hpcnode82 mlptrain.log[32109] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:10 hpcnode82 mlptrain.log[32112] INFO Running MLP MD
2024-03-22 11:12:10 hpcnode82 mlptrain.log[32112] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:10 hpcnode82 mlptrain.log[32112] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:10 hpcnode82 mlptrain.log[32115] INFO Running MLP MD
2024-03-22 11:12:10 hpcnode82 mlptrain.log[32115] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:10 hpcnode82 mlptrain.log[32115] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:11 hpcnode82 mlptrain.log[32114] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 11:12:11 hpcnode82 mlptrain.log[32111] INFO Running MLP MD
2024-03-22 11:12:11 hpcnode82 mlptrain.log[32111] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:11 hpcnode82 mlptrain.log[32111] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:11 hpcnode82 mlptrain.log[32110] INFO Running MLP MD
2024-03-22 11:12:11 hpcnode82 mlptrain.log[32110] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:11 hpcnode82 mlptrain.log[32110] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:12 hpcnode82 mlptrain.log[32109] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 11:12:13 hpcnode82 mlptrain.log[32112] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 11:12:13 hpcnode82 mlptrain.log[32115] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 11:12:14 hpcnode82 mlptrain.log[32106] INFO Running MLP MD
2024-03-22 11:12:14 hpcnode82 mlptrain.log[32106] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:14 hpcnode82 mlptrain.log[32106] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:14 hpcnode82 mlptrain.log[32113] INFO Running MLP MD
2024-03-22 11:12:14 hpcnode82 mlptrain.log[32113] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:14 hpcnode82 mlptrain.log[32113] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:14 hpcnode82 mlptrain.log[32111] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 11:12:15 hpcnode82 mlptrain.log[32110] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 11:12:17 hpcnode82 mlptrain.log[32106] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 11:12:18 hpcnode82 mlptrain.log[32113] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 11:12:19 hpcnode82 mlptrain.log[32108] INFO Running MLP MD
2024-03-22 11:12:19 hpcnode82 mlptrain.log[32108] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:19 hpcnode82 mlptrain.log[32108] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:22 hpcnode82 mlptrain.log[32108] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 11:12:25 hpcnode82 mlptrain.log[32107] INFO Running MLP MD
2024-03-22 11:12:25 hpcnode82 mlptrain.log[32107] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:25 hpcnode82 mlptrain.log[32107] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:29 hpcnode82 mlptrain.log[32107] INFO Running 436 steps with a timestep of 0.5 fs
2024-03-22 11:12:33 hpcnode82 mlptrain.log[32114] INFO Running MLP MD
2024-03-22 11:12:33 hpcnode82 mlptrain.log[32114] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:33 hpcnode82 mlptrain.log[32114] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:34 hpcnode82 mlptrain.log[32109] INFO Running MLP MD
2024-03-22 11:12:34 hpcnode82 mlptrain.log[32109] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:34 hpcnode82 mlptrain.log[32109] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:34 hpcnode82 mlptrain.log[32112] INFO Running MLP MD
2024-03-22 11:12:34 hpcnode82 mlptrain.log[32112] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:34 hpcnode82 mlptrain.log[32112] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:35 hpcnode82 mlptrain.log[32115] INFO Running MLP MD
2024-03-22 11:12:35 hpcnode82 mlptrain.log[32115] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:35 hpcnode82 mlptrain.log[32115] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:36 hpcnode82 mlptrain.log[32114] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 11:12:37 hpcnode82 mlptrain.log[32109] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 11:12:37 hpcnode82 mlptrain.log[32110] INFO Running MLP MD
2024-03-22 11:12:37 hpcnode82 mlptrain.log[32110] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:37 hpcnode82 mlptrain.log[32110] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:37 hpcnode82 mlptrain.log[32111] INFO Running MLP MD
2024-03-22 11:12:37 hpcnode82 mlptrain.log[32111] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:37 hpcnode82 mlptrain.log[32111] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:38 hpcnode82 mlptrain.log[32112] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 11:12:38 hpcnode82 mlptrain.log[32115] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 11:12:39 hpcnode82 mlptrain.log[32106] INFO Running MLP MD
2024-03-22 11:12:39 hpcnode82 mlptrain.log[32106] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:39 hpcnode82 mlptrain.log[32106] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:39 hpcnode82 mlptrain.log[32113] INFO Running MLP MD
2024-03-22 11:12:39 hpcnode82 mlptrain.log[32113] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:39 hpcnode82 mlptrain.log[32113] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:40 hpcnode82 mlptrain.log[32110] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 11:12:41 hpcnode82 mlptrain.log[32111] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 11:12:42 hpcnode82 mlptrain.log[32106] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 11:12:43 hpcnode82 mlptrain.log[32113] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 11:12:45 hpcnode82 mlptrain.log[32108] INFO Running MLP MD
2024-03-22 11:12:45 hpcnode82 mlptrain.log[32108] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:45 hpcnode82 mlptrain.log[32108] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:47 hpcnode82 mlptrain.log[32108] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 11:12:52 hpcnode82 mlptrain.log[32107] INFO Running MLP MD
2024-03-22 11:12:52 hpcnode82 mlptrain.log[32107] INFO Using 1 core(s) for MLP MD
2024-03-22 11:12:52 hpcnode82 mlptrain.log[32107] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:12:56 hpcnode82 mlptrain.log[32107] INFO Running 690 steps with a timestep of 0.5 fs
2024-03-22 11:13:06 hpcnode82 mlptrain.log[32114] INFO Running MLP MD
2024-03-22 11:13:06 hpcnode82 mlptrain.log[32114] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:06 hpcnode82 mlptrain.log[32114] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:06 hpcnode82 mlptrain.log[32109] INFO Running MLP MD
2024-03-22 11:13:06 hpcnode82 mlptrain.log[32109] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:06 hpcnode82 mlptrain.log[32109] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:08 hpcnode82 mlptrain.log[32115] INFO Running MLP MD
2024-03-22 11:13:08 hpcnode82 mlptrain.log[32115] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:08 hpcnode82 mlptrain.log[32115] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:09 hpcnode82 mlptrain.log[32112] INFO Running MLP MD
2024-03-22 11:13:09 hpcnode82 mlptrain.log[32112] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:09 hpcnode82 mlptrain.log[32112] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:10 hpcnode82 mlptrain.log[32114] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 11:13:10 hpcnode82 mlptrain.log[32109] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 11:13:10 hpcnode82 mlptrain.log[32110] INFO Running MLP MD
2024-03-22 11:13:10 hpcnode82 mlptrain.log[32110] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:10 hpcnode82 mlptrain.log[32110] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:11 hpcnode82 mlptrain.log[32111] INFO Running MLP MD
2024-03-22 11:13:11 hpcnode82 mlptrain.log[32111] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:11 hpcnode82 mlptrain.log[32111] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:12 hpcnode82 mlptrain.log[32115] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 11:13:12 hpcnode82 mlptrain.log[32106] INFO Running MLP MD
2024-03-22 11:13:12 hpcnode82 mlptrain.log[32106] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:12 hpcnode82 mlptrain.log[32106] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:12 hpcnode82 mlptrain.log[32113] INFO Running MLP MD
2024-03-22 11:13:12 hpcnode82 mlptrain.log[32113] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:12 hpcnode82 mlptrain.log[32113] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:12 hpcnode82 mlptrain.log[32112] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 11:13:13 hpcnode82 mlptrain.log[32110] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 11:13:15 hpcnode82 mlptrain.log[32111] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 11:13:15 hpcnode82 mlptrain.log[32106] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 11:13:16 hpcnode82 mlptrain.log[32113] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 11:13:17 hpcnode82 mlptrain.log[32108] INFO Running MLP MD
2024-03-22 11:13:17 hpcnode82 mlptrain.log[32108] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:17 hpcnode82 mlptrain.log[32108] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:21 hpcnode82 mlptrain.log[32108] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 11:13:25 hpcnode82 mlptrain.log[32107] INFO Running MLP MD
2024-03-22 11:13:25 hpcnode82 mlptrain.log[32107] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:25 hpcnode82 mlptrain.log[32107] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:29 hpcnode82 mlptrain.log[32107] INFO Running 1028 steps with a timestep of 0.5 fs
2024-03-22 11:13:49 hpcnode82 mlptrain.log[32115] INFO Running MLP MD
2024-03-22 11:13:49 hpcnode82 mlptrain.log[32115] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:49 hpcnode82 mlptrain.log[32115] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:49 hpcnode82 mlptrain.log[32114] INFO Running MLP MD
2024-03-22 11:13:49 hpcnode82 mlptrain.log[32114] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:49 hpcnode82 mlptrain.log[32114] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:50 hpcnode82 mlptrain.log[32109] INFO Running MLP MD
2024-03-22 11:13:50 hpcnode82 mlptrain.log[32109] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:50 hpcnode82 mlptrain.log[32109] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:52 hpcnode82 mlptrain.log[32110] INFO Running MLP MD
2024-03-22 11:13:52 hpcnode82 mlptrain.log[32110] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:52 hpcnode82 mlptrain.log[32110] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:52 hpcnode82 mlptrain.log[32115] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 11:13:53 hpcnode82 mlptrain.log[32114] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 11:13:53 hpcnode82 mlptrain.log[32109] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 11:13:53 hpcnode82 mlptrain.log[32106] INFO Running MLP MD
2024-03-22 11:13:53 hpcnode82 mlptrain.log[32106] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:53 hpcnode82 mlptrain.log[32106] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:54 hpcnode82 mlptrain.log[32112] INFO Running MLP MD
2024-03-22 11:13:54 hpcnode82 mlptrain.log[32112] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:54 hpcnode82 mlptrain.log[32112] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:55 hpcnode82 mlptrain.log[32113] INFO Running MLP MD
2024-03-22 11:13:55 hpcnode82 mlptrain.log[32113] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:55 hpcnode82 mlptrain.log[32113] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:55 hpcnode82 mlptrain.log[32110] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 11:13:55 hpcnode82 mlptrain.log[32111] INFO Running MLP MD
2024-03-22 11:13:55 hpcnode82 mlptrain.log[32111] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:55 hpcnode82 mlptrain.log[32111] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:13:56 hpcnode82 mlptrain.log[32106] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 11:13:57 hpcnode82 mlptrain.log[32112] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 11:13:58 hpcnode82 mlptrain.log[32113] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 11:13:58 hpcnode82 mlptrain.log[32111] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 11:13:59 hpcnode82 mlptrain.log[32108] INFO Running MLP MD
2024-03-22 11:13:59 hpcnode82 mlptrain.log[32108] INFO Using 1 core(s) for MLP MD
2024-03-22 11:13:59 hpcnode82 mlptrain.log[32108] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:14:02 hpcnode82 mlptrain.log[32108] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 11:14:08 hpcnode82 mlptrain.log[32107] INFO Running MLP MD
2024-03-22 11:14:08 hpcnode82 mlptrain.log[32107] INFO Using 1 core(s) for MLP MD
2024-03-22 11:14:08 hpcnode82 mlptrain.log[32107] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:14:11 hpcnode82 mlptrain.log[32107] INFO Running 1462 steps with a timestep of 0.5 fs
2024-03-22 11:14:43 hpcnode82 mlptrain.log[32109] INFO Running MLP MD
2024-03-22 11:14:43 hpcnode82 mlptrain.log[32109] INFO Using 1 core(s) for MLP MD
2024-03-22 11:14:43 hpcnode82 mlptrain.log[32109] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:14:43 hpcnode82 mlptrain.log[32115] INFO Running MLP MD
2024-03-22 11:14:43 hpcnode82 mlptrain.log[32115] INFO Using 1 core(s) for MLP MD
2024-03-22 11:14:43 hpcnode82 mlptrain.log[32115] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:14:44 hpcnode82 mlptrain.log[32114] INFO Running MLP MD
2024-03-22 11:14:44 hpcnode82 mlptrain.log[32114] INFO Using 1 core(s) for MLP MD
2024-03-22 11:14:44 hpcnode82 mlptrain.log[32114] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:14:46 hpcnode82 mlptrain.log[32110] INFO Running MLP MD
2024-03-22 11:14:46 hpcnode82 mlptrain.log[32110] INFO Using 1 core(s) for MLP MD
2024-03-22 11:14:46 hpcnode82 mlptrain.log[32110] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:14:46 hpcnode82 mlptrain.log[32115] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 11:14:46 hpcnode82 mlptrain.log[32109] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 11:14:47 hpcnode82 mlptrain.log[32114] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 11:14:48 hpcnode82 mlptrain.log[32110] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 11:14:49 hpcnode82 mlptrain.log[32113] INFO Running MLP MD
2024-03-22 11:14:49 hpcnode82 mlptrain.log[32113] INFO Using 1 core(s) for MLP MD
2024-03-22 11:14:49 hpcnode82 mlptrain.log[32113] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:14:49 hpcnode82 mlptrain.log[32112] INFO Running MLP MD
2024-03-22 11:14:49 hpcnode82 mlptrain.log[32112] INFO Using 1 core(s) for MLP MD
2024-03-22 11:14:49 hpcnode82 mlptrain.log[32112] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:14:50 hpcnode82 mlptrain.log[32106] INFO Running MLP MD
2024-03-22 11:14:50 hpcnode82 mlptrain.log[32106] INFO Using 1 core(s) for MLP MD
2024-03-22 11:14:50 hpcnode82 mlptrain.log[32106] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:14:52 hpcnode82 mlptrain.log[32111] INFO Running MLP MD
2024-03-22 11:14:52 hpcnode82 mlptrain.log[32111] INFO Using 1 core(s) for MLP MD
2024-03-22 11:14:52 hpcnode82 mlptrain.log[32111] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:14:52 hpcnode82 mlptrain.log[32113] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 11:14:53 hpcnode82 mlptrain.log[32112] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 11:14:53 hpcnode82 mlptrain.log[32108] INFO Running MLP MD
2024-03-22 11:14:53 hpcnode82 mlptrain.log[32108] INFO Using 1 core(s) for MLP MD
2024-03-22 11:14:53 hpcnode82 mlptrain.log[32108] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:14:54 hpcnode82 mlptrain.log[32106] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 11:14:55 hpcnode82 mlptrain.log[32111] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 11:14:57 hpcnode82 mlptrain.log[32108] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 11:15:07 hpcnode82 mlptrain.log[32107] INFO Running MLP MD
2024-03-22 11:15:07 hpcnode82 mlptrain.log[32107] INFO Using 1 core(s) for MLP MD
2024-03-22 11:15:07 hpcnode82 mlptrain.log[32107] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:15:10 hpcnode82 mlptrain.log[32107] INFO Running 2004 steps with a timestep of 0.5 fs
2024-03-22 11:15:52 hpcnode82 mlptrain.log[32110] INFO Running MLP MD
2024-03-22 11:15:52 hpcnode82 mlptrain.log[32110] INFO Using 1 core(s) for MLP MD
2024-03-22 11:15:52 hpcnode82 mlptrain.log[32110] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:15:55 hpcnode82 mlptrain.log[32109] INFO Running MLP MD
2024-03-22 11:15:55 hpcnode82 mlptrain.log[32109] INFO Using 1 core(s) for MLP MD
2024-03-22 11:15:55 hpcnode82 mlptrain.log[32109] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:15:56 hpcnode82 mlptrain.log[32110] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 11:15:58 hpcnode82 mlptrain.log[32115] INFO Running MLP MD
2024-03-22 11:15:58 hpcnode82 mlptrain.log[32115] INFO Using 1 core(s) for MLP MD
2024-03-22 11:15:58 hpcnode82 mlptrain.log[32115] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:15:59 hpcnode82 mlptrain.log[32109] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 11:15:59 hpcnode82 mlptrain.log[32114] INFO Running MLP MD
2024-03-22 11:15:59 hpcnode82 mlptrain.log[32114] INFO Using 1 core(s) for MLP MD
2024-03-22 11:15:59 hpcnode82 mlptrain.log[32114] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:16:00 hpcnode82 mlptrain.log[32111] INFO Running MLP MD
2024-03-22 11:16:00 hpcnode82 mlptrain.log[32111] INFO Using 1 core(s) for MLP MD
2024-03-22 11:16:00 hpcnode82 mlptrain.log[32111] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:16:00 hpcnode82 mlptrain.log[32115] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 11:16:01 hpcnode82 mlptrain.log[32113] INFO Running MLP MD
2024-03-22 11:16:01 hpcnode82 mlptrain.log[32113] INFO Using 1 core(s) for MLP MD
2024-03-22 11:16:01 hpcnode82 mlptrain.log[32113] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:16:02 hpcnode82 mlptrain.log[32114] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 11:16:04 hpcnode82 mlptrain.log[32112] INFO Running MLP MD
2024-03-22 11:16:04 hpcnode82 mlptrain.log[32111] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 11:16:04 hpcnode82 mlptrain.log[32112] INFO Using 1 core(s) for MLP MD
2024-03-22 11:16:04 hpcnode82 mlptrain.log[32112] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:16:05 hpcnode82 mlptrain.log[32113] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 11:16:05 hpcnode82 mlptrain.log[32106] INFO Running MLP MD
2024-03-22 11:16:05 hpcnode82 mlptrain.log[32106] INFO Using 1 core(s) for MLP MD
2024-03-22 11:16:05 hpcnode82 mlptrain.log[32106] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:16:06 hpcnode82 mlptrain.log[32108] INFO Running MLP MD
2024-03-22 11:16:06 hpcnode82 mlptrain.log[32108] INFO Using 1 core(s) for MLP MD
2024-03-22 11:16:06 hpcnode82 mlptrain.log[32108] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:16:07 hpcnode82 mlptrain.log[32112] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 11:16:08 hpcnode82 mlptrain.log[32106] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 11:16:10 hpcnode82 mlptrain.log[32108] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 11:16:26 hpcnode82 mlptrain.log[32107] INFO Running MLP MD
2024-03-22 11:16:26 hpcnode82 mlptrain.log[32107] INFO Using 1 core(s) for MLP MD
2024-03-22 11:16:26 hpcnode82 mlptrain.log[32107] INFO Initialising initial velocities for 300.0 K
2024-03-22 11:16:29 hpcnode82 mlptrain.log[32107] INFO Running 2666 steps with a timestep of 0.5 fs
2024-03-22 11:17:19 hpcnode82 mlptrain.log[32110] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 11:17:29 hpcnode82 mlptrain.log[32109] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 11:17:33 hpcnode82 mlptrain.log[32115] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 11:17:34 hpcnode82 mlptrain.log[32112] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 11:17:34 hpcnode82 mlptrain.log[32106] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 11:17:35 hpcnode82 mlptrain.log[32108] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 11:17:39 hpcnode82 mlptrain.log[32114] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 11:17:42 hpcnode82 mlptrain.log[32113] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 11:17:45 hpcnode82 mlptrain.log[32111] INFO Reached the maximum time 5000 fs, returning None
2024-03-22 11:17:58 hpcnode82 mlptrain.log[32107] INFO Reached the maximum time 5000 fs, returning None
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
2024-03-22 11:17:59 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-22 11:17:59 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-22 11:17:59 hpcnode82 mlptrain.log[99300] INFO No AL configurations found
2024-03-22 11:17:59 hpcnode82 mlptrain.log[99300] INFO Final dataset size = 138 Active learning = DONE
2024-03-22 11:17:59 hpcnode82 mlptrain.log[99300] INFO PLUMED coordinates not defined - returning None
2024-03-22 11:17:59 hpcnode82 mlptrain.log[99300] ERROR predicted forces not defined - returning None
2024-03-22 11:17:59 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-22 11:18:00 hpcnode82 autode.log.log[99300] INFO Generating a Molecule object for h2o.xyz
2024-03-22 11:18:00 hpcnode82 autode.log.log[99300] INFO Generating species from .xyz file
2024-03-22 11:18:00 hpcnode82 autode.log.log[99300] INFO Getting atoms from h2o.xyz
2024-03-22 11:18:00 hpcnode82 autode.log.log[99300] INFO Geometry changed- resetting energies of h2o.xyz
2024-03-22 11:18:00 hpcnode82 autode.log.log[99300] INFO Generating molecular graph with NetworkX
2024-03-22 11:18:00 hpcnode82 autode.log.log[99300] INFO Setting the π bonds in a species
2024-03-22 11:18:00 hpcnode82 autode.log.log[99300] INFO Setting the stereocentres in a species
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 7 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 8 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 9 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 7 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:00 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 9 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 8 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 9 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 13 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 9 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 12 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 9 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 9 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 8 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 10 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 7 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 7 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:01 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 8 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 9 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 9 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 8 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 9 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 11 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 8 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 7 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 9 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 13 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 10 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 8 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:02 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 7 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 13 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 11 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 9 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 13 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 8 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 15 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 23 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 8 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 11 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 5 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:03 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 8 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 10 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 8 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 7 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 7 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 9 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 7 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 34 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 9 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 4 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 7 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 16 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 16 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 16 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 27 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 18 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 12 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:04 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 7 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 21 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 3 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 2 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 17 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 6 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 15 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 1 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Rotating h2o about its centroid
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Shifting h2o to a random position in a box
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Randomised in 26 iterations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Initialised with 10 configurations all with defined energy
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Running calculations over 10 configurations
2024-03-22 11:18:05 hpcnode82 mlptrain.log[99300] INFO Running 10 processes; 1 cores each
2024-03-22 11:18:05 hpcnode82 mlptrain.log[33426] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 11:18:05 hpcnode82 mlptrain.log[33424] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 11:18:05 hpcnode82 mlptrain.log[33425] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 11:18:05 hpcnode82 mlptrain.log[33428] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 11:18:05 hpcnode82 mlptrain.log[33432] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 11:18:05 hpcnode82 mlptrain.log[33431] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 11:18:05 hpcnode82 mlptrain.log[33433] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 11:18:05 hpcnode82 mlptrain.log[33429] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 11:18:05 hpcnode82 mlptrain.log[33430] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 11:18:05 hpcnode82 mlptrain.log[33427] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 11:18:05 hpcnode82 autode.log.log[33426] INFO Calculation is in the gas phase
2024-03-22 11:18:05 hpcnode82 autode.log.log[33424] INFO Calculation is in the gas phase
2024-03-22 11:18:05 hpcnode82 autode.log.log[33425] INFO Calculation is in the gas phase
2024-03-22 11:18:05 hpcnode82 autode.log.log[33428] INFO Calculation is in the gas phase
2024-03-22 11:18:05 hpcnode82 autode.log.log[33432] INFO Calculation is in the gas phase
2024-03-22 11:18:05 hpcnode82 autode.log.log[33431] INFO Calculation is in the gas phase
2024-03-22 11:18:05 hpcnode82 autode.log.log[33433] INFO Calculation is in the gas phase
2024-03-22 11:18:05 hpcnode82 autode.log.log[33429] INFO Calculation is in the gas phase
2024-03-22 11:18:05 hpcnode82 autode.log.log[33430] INFO Calculation is in the gas phase
2024-03-22 11:18:05 hpcnode82 autode.log.log[33426] INFO Running calculation tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33427] INFO Calculation is in the gas phase
2024-03-22 11:18:05 hpcnode82 autode.log.log[33424] INFO Running calculation tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33425] INFO Running calculation tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33428] INFO Running calculation tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33432] INFO Running calculation tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33431] INFO Running calculation tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33433] INFO Running calculation tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33429] INFO Running calculation tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33430] INFO Running calculation tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33426] INFO Generating input file(s) for tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33427] INFO Running calculation tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33424] INFO Generating input file(s) for tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33425] INFO Generating input file(s) for tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33428] INFO Generating input file(s) for tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33432] INFO Generating input file(s) for tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33431] INFO Generating input file(s) for tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33433] INFO Generating input file(s) for tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33429] INFO Generating input file(s) for tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33430] INFO Generating input file(s) for tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33426] INFO No calculations have been performed here yet
2024-03-22 11:18:05 hpcnode82 autode.log.log[33427] INFO Generating input file(s) for tmp_orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33424] INFO No calculations have been performed here yet
2024-03-22 11:18:05 hpcnode82 autode.log.log[33425] INFO No calculations have been performed here yet
2024-03-22 11:18:05 hpcnode82 autode.log.log[33428] INFO No calculations have been performed here yet
2024-03-22 11:18:05 hpcnode82 autode.log.log[33432] INFO No calculations have been performed here yet
2024-03-22 11:18:05 hpcnode82 autode.log.log[33431] INFO No calculations have been performed here yet
2024-03-22 11:18:05 hpcnode82 autode.log.log[33433] INFO No calculations have been performed here yet
2024-03-22 11:18:05 hpcnode82 autode.log.log[33429] INFO No calculations have been performed here yet
2024-03-22 11:18:05 hpcnode82 autode.log.log[33430] INFO No calculations have been performed here yet
2024-03-22 11:18:05 hpcnode82 autode.log.log[33427] INFO No calculations have been performed here yet
2024-03-22 11:18:05 hpcnode82 autode.log.log[33426] INFO Running tmp_orca.inp using orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33424] INFO Running tmp_orca.inp using orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33425] INFO Running tmp_orca.inp using orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33428] INFO Running tmp_orca.inp using orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33432] INFO Running tmp_orca.inp using orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33431] INFO Running tmp_orca.inp using orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33433] INFO Running tmp_orca.inp using orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33429] INFO Running tmp_orca.inp using orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33430] INFO Running tmp_orca.inp using orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33427] INFO Running tmp_orca.inp using orca
2024-03-22 11:18:05 hpcnode82 autode.log.log[33426] INFO Setting the availability of ORCA
2024-03-22 11:18:05 hpcnode82 autode.log.log[33424] INFO Setting the availability of ORCA
2024-03-22 11:18:05 hpcnode82 autode.log.log[33425] INFO Setting the availability of ORCA
2024-03-22 11:18:05 hpcnode82 autode.log.log[33428] INFO Setting the availability of ORCA
2024-03-22 11:18:05 hpcnode82 autode.log.log[33432] INFO Setting the availability of ORCA
2024-03-22 11:18:05 hpcnode82 autode.log.log[33431] INFO Setting the availability of ORCA
2024-03-22 11:18:05 hpcnode82 autode.log.log[33433] INFO Setting the availability of ORCA
2024-03-22 11:18:05 hpcnode82 autode.log.log[33429] INFO Setting the availability of ORCA
2024-03-22 11:18:05 hpcnode82 autode.log.log[33430] INFO Setting the availability of ORCA
2024-03-22 11:18:05 hpcnode82 autode.log.log[33427] INFO Setting the availability of ORCA
2024-03-22 11:18:05 hpcnode82 autode.log.log[33426] INFO ORCA is available
2024-03-22 11:18:05 hpcnode82 autode.log.log[33424] INFO ORCA is available
2024-03-22 11:18:05 hpcnode82 autode.log.log[33425] INFO ORCA is available
2024-03-22 11:18:05 hpcnode82 autode.log.log[33428] INFO ORCA is available
2024-03-22 11:18:05 hpcnode82 autode.log.log[33432] INFO ORCA is available
2024-03-22 11:18:05 hpcnode82 autode.log.log[33431] INFO ORCA is available
2024-03-22 11:18:05 hpcnode82 autode.log.log[33433] INFO ORCA is available
2024-03-22 11:18:05 hpcnode82 autode.log.log[33429] INFO ORCA is available
2024-03-22 11:18:05 hpcnode82 autode.log.log[33430] INFO ORCA is available
2024-03-22 11:18:05 hpcnode82 autode.log.log[33427] INFO ORCA is available
2024-03-22 11:18:05 hpcnode82 autode.log.log[33426] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp4djr42m8
2024-03-22 11:18:05 hpcnode82 autode.log.log[33424] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpj1g39w7h
2024-03-22 11:18:05 hpcnode82 autode.log.log[33425] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp_pip0u6y
2024-03-22 11:18:05 hpcnode82 autode.log.log[33428] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp_17900e8
2024-03-22 11:18:05 hpcnode82 autode.log.log[33432] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpatv6h3b8
2024-03-22 11:18:05 hpcnode82 autode.log.log[33431] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpudjroxhy
2024-03-22 11:18:05 hpcnode82 autode.log.log[33433] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpv21mgsqz
2024-03-22 11:18:05 hpcnode82 autode.log.log[33429] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp4sd0uyd8
2024-03-22 11:18:05 hpcnode82 autode.log.log[33430] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpoda8adtg
2024-03-22 11:18:05 hpcnode82 autode.log.log[33427] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp9x9dxnpi
2024-03-22 11:18:05 hpcnode82 autode.log.log[33426] INFO Copying ['tmp_orca.inp']
2024-03-22 11:18:05 hpcnode82 autode.log.log[33424] INFO Copying ['tmp_orca.inp']
2024-03-22 11:18:05 hpcnode82 autode.log.log[33425] INFO Copying ['tmp_orca.inp']
2024-03-22 11:18:05 hpcnode82 autode.log.log[33428] INFO Copying ['tmp_orca.inp']
2024-03-22 11:18:05 hpcnode82 autode.log.log[33432] INFO Copying ['tmp_orca.inp']
2024-03-22 11:18:05 hpcnode82 autode.log.log[33431] INFO Copying ['tmp_orca.inp']
2024-03-22 11:18:05 hpcnode82 autode.log.log[33433] INFO Copying ['tmp_orca.inp']
2024-03-22 11:18:05 hpcnode82 autode.log.log[33429] INFO Copying ['tmp_orca.inp']
2024-03-22 11:18:05 hpcnode82 autode.log.log[33430] INFO Copying ['tmp_orca.inp']
2024-03-22 11:18:05 hpcnode82 autode.log.log[33427] INFO Copying ['tmp_orca.inp']
2024-03-22 11:18:05 hpcnode82 autode.log.log[33426] INFO Function   ...running
2024-03-22 11:18:05 hpcnode82 autode.log.log[33424] INFO Function   ...running
2024-03-22 11:18:05 hpcnode82 autode.log.log[33425] INFO Function   ...running
2024-03-22 11:18:05 hpcnode82 autode.log.log[33428] INFO Function   ...running
2024-03-22 11:18:05 hpcnode82 autode.log.log[33432] INFO Function   ...running
2024-03-22 11:18:05 hpcnode82 autode.log.log[33431] INFO Function   ...running
2024-03-22 11:18:05 hpcnode82 autode.log.log[33433] INFO Function   ...running
2024-03-22 11:18:05 hpcnode82 autode.log.log[33429] INFO Function   ...running
2024-03-22 11:18:05 hpcnode82 autode.log.log[33430] INFO Function   ...running
2024-03-22 11:18:05 hpcnode82 autode.log.log[33427] INFO Function   ...running
2024-03-22 14:26:07 hpcnode82 autode.log.log[33424] INFO            ...done
2024-03-22 14:26:07 hpcnode82 autode.log.log[33424] INFO Copying back tmp_orca.inp
2024-03-22 14:26:07 hpcnode82 autode.log.log[33424] INFO Copying back tmp_orca.out
2024-03-22 14:26:07 hpcnode82 autode.log.log[33424] INFO Copying back tmp_orca.xyz
2024-03-22 14:26:07 hpcnode82 autode.log.log[33424] INFO Removing temporary directory
2024-03-22 14:26:07 hpcnode82 autode.log.log[33424] INFO Keeping input files
2024-03-22 14:26:07 hpcnode82 autode.log.log[33424] INFO Setting output file lines
2024-03-22 14:26:07 hpcnode82 autode.log.log[33424] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 14:26:07 hpcnode82 autode.log.log[33424] INFO Getting gradients from tmp_orca.out
2024-03-22 14:26:07 hpcnode82 autode.log.log[33424] INFO Getting energy from tmp_orca.out
2024-03-22 14:26:07 hpcnode82 autode.log.log[33424] INFO Checking for tmp_orca.out normal termination
2024-03-22 14:26:07 hpcnode82 autode.log.log[33424] INFO orca terminated normally
2024-03-22 14:26:07 hpcnode82 autode.log.log[33424] INFO Getting atomic charges from tmp_orca.out
2024-03-22 14:26:43 hpcnode82 autode.log.log[33426] INFO            ...done
2024-03-22 14:26:43 hpcnode82 autode.log.log[33426] INFO Copying back tmp_orca.inp
2024-03-22 14:26:43 hpcnode82 autode.log.log[33426] INFO Copying back tmp_orca.out
2024-03-22 14:26:43 hpcnode82 autode.log.log[33426] INFO Copying back tmp_orca.xyz
2024-03-22 14:26:43 hpcnode82 autode.log.log[33426] INFO Removing temporary directory
2024-03-22 14:26:43 hpcnode82 autode.log.log[33426] INFO Keeping input files
2024-03-22 14:26:43 hpcnode82 autode.log.log[33426] INFO Setting output file lines
2024-03-22 14:26:43 hpcnode82 autode.log.log[33426] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 14:26:43 hpcnode82 autode.log.log[33426] INFO Getting gradients from tmp_orca.out
2024-03-22 14:26:43 hpcnode82 autode.log.log[33426] INFO Getting energy from tmp_orca.out
2024-03-22 14:26:43 hpcnode82 autode.log.log[33426] INFO Checking for tmp_orca.out normal termination
2024-03-22 14:26:43 hpcnode82 autode.log.log[33426] INFO orca terminated normally
2024-03-22 14:26:43 hpcnode82 autode.log.log[33426] INFO Getting atomic charges from tmp_orca.out
2024-03-22 14:32:22 hpcnode82 autode.log.log[33431] INFO            ...done
2024-03-22 14:32:22 hpcnode82 autode.log.log[33431] INFO Copying back tmp_orca.inp
2024-03-22 14:32:22 hpcnode82 autode.log.log[33431] INFO Copying back tmp_orca.out
2024-03-22 14:32:22 hpcnode82 autode.log.log[33431] INFO Copying back tmp_orca.xyz
2024-03-22 14:32:22 hpcnode82 autode.log.log[33431] INFO Removing temporary directory
2024-03-22 14:32:22 hpcnode82 autode.log.log[33431] INFO Keeping input files
2024-03-22 14:32:22 hpcnode82 autode.log.log[33431] INFO Setting output file lines
2024-03-22 14:32:22 hpcnode82 autode.log.log[33431] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 14:32:22 hpcnode82 autode.log.log[33431] INFO Getting gradients from tmp_orca.out
2024-03-22 14:32:22 hpcnode82 autode.log.log[33431] INFO Getting energy from tmp_orca.out
2024-03-22 14:32:22 hpcnode82 autode.log.log[33431] INFO Checking for tmp_orca.out normal termination
2024-03-22 14:32:22 hpcnode82 autode.log.log[33431] INFO orca terminated normally
2024-03-22 14:32:22 hpcnode82 autode.log.log[33431] INFO Getting atomic charges from tmp_orca.out
2024-03-22 14:37:27 hpcnode82 autode.log.log[33429] INFO            ...done
2024-03-22 14:37:27 hpcnode82 autode.log.log[33429] INFO Copying back tmp_orca.inp
2024-03-22 14:37:27 hpcnode82 autode.log.log[33429] INFO Copying back tmp_orca.out
2024-03-22 14:37:27 hpcnode82 autode.log.log[33429] INFO Copying back tmp_orca.xyz
2024-03-22 14:37:27 hpcnode82 autode.log.log[33429] INFO Removing temporary directory
2024-03-22 14:37:27 hpcnode82 autode.log.log[33429] INFO Keeping input files
2024-03-22 14:37:27 hpcnode82 autode.log.log[33429] INFO Setting output file lines
2024-03-22 14:37:27 hpcnode82 autode.log.log[33429] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 14:37:27 hpcnode82 autode.log.log[33429] INFO Getting gradients from tmp_orca.out
2024-03-22 14:37:27 hpcnode82 autode.log.log[33429] INFO Getting energy from tmp_orca.out
2024-03-22 14:37:27 hpcnode82 autode.log.log[33429] INFO Checking for tmp_orca.out normal termination
2024-03-22 14:37:27 hpcnode82 autode.log.log[33429] INFO orca terminated normally
2024-03-22 14:37:27 hpcnode82 autode.log.log[33429] INFO Getting atomic charges from tmp_orca.out
2024-03-22 14:39:37 hpcnode82 autode.log.log[33425] INFO            ...done
2024-03-22 14:39:37 hpcnode82 autode.log.log[33425] INFO Copying back tmp_orca.inp
2024-03-22 14:39:37 hpcnode82 autode.log.log[33425] INFO Copying back tmp_orca.out
2024-03-22 14:39:37 hpcnode82 autode.log.log[33425] INFO Copying back tmp_orca.xyz
2024-03-22 14:39:37 hpcnode82 autode.log.log[33425] INFO Removing temporary directory
2024-03-22 14:39:37 hpcnode82 autode.log.log[33425] INFO Keeping input files
2024-03-22 14:39:37 hpcnode82 autode.log.log[33425] INFO Setting output file lines
2024-03-22 14:39:37 hpcnode82 autode.log.log[33425] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 14:39:37 hpcnode82 autode.log.log[33425] INFO Getting gradients from tmp_orca.out
2024-03-22 14:39:37 hpcnode82 autode.log.log[33425] INFO Getting energy from tmp_orca.out
2024-03-22 14:39:37 hpcnode82 autode.log.log[33425] INFO Checking for tmp_orca.out normal termination
2024-03-22 14:39:37 hpcnode82 autode.log.log[33425] INFO orca terminated normally
2024-03-22 14:39:37 hpcnode82 autode.log.log[33425] INFO Getting atomic charges from tmp_orca.out
2024-03-22 14:56:59 hpcnode82 autode.log.log[33428] INFO            ...done
2024-03-22 14:56:59 hpcnode82 autode.log.log[33428] INFO Copying back tmp_orca.inp
2024-03-22 14:56:59 hpcnode82 autode.log.log[33428] INFO Copying back tmp_orca.out
2024-03-22 14:56:59 hpcnode82 autode.log.log[33428] INFO Copying back tmp_orca.xyz
2024-03-22 14:56:59 hpcnode82 autode.log.log[33428] INFO Removing temporary directory
2024-03-22 14:56:59 hpcnode82 autode.log.log[33428] INFO Keeping input files
2024-03-22 14:56:59 hpcnode82 autode.log.log[33428] INFO Setting output file lines
2024-03-22 14:56:59 hpcnode82 autode.log.log[33428] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 14:56:59 hpcnode82 autode.log.log[33428] INFO Getting gradients from tmp_orca.out
2024-03-22 14:56:59 hpcnode82 autode.log.log[33428] INFO Getting energy from tmp_orca.out
2024-03-22 14:56:59 hpcnode82 autode.log.log[33428] INFO Checking for tmp_orca.out normal termination
2024-03-22 14:56:59 hpcnode82 autode.log.log[33428] INFO orca terminated normally
2024-03-22 14:56:59 hpcnode82 autode.log.log[33428] INFO Getting atomic charges from tmp_orca.out
2024-03-22 14:57:59 hpcnode82 autode.log.log[33433] INFO            ...done
2024-03-22 14:57:59 hpcnode82 autode.log.log[33433] INFO Copying back tmp_orca.inp
2024-03-22 14:57:59 hpcnode82 autode.log.log[33433] INFO Copying back tmp_orca.out
2024-03-22 14:57:59 hpcnode82 autode.log.log[33433] INFO Copying back tmp_orca.xyz
2024-03-22 14:57:59 hpcnode82 autode.log.log[33433] INFO Removing temporary directory
2024-03-22 14:57:59 hpcnode82 autode.log.log[33433] INFO Keeping input files
2024-03-22 14:57:59 hpcnode82 autode.log.log[33433] INFO Setting output file lines
2024-03-22 14:57:59 hpcnode82 autode.log.log[33433] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 14:57:59 hpcnode82 autode.log.log[33433] INFO Getting gradients from tmp_orca.out
2024-03-22 14:57:59 hpcnode82 autode.log.log[33433] INFO Getting energy from tmp_orca.out
2024-03-22 14:57:59 hpcnode82 autode.log.log[33433] INFO Checking for tmp_orca.out normal termination
2024-03-22 14:57:59 hpcnode82 autode.log.log[33433] INFO orca terminated normally
2024-03-22 14:57:59 hpcnode82 autode.log.log[33433] INFO Getting atomic charges from tmp_orca.out
2024-03-22 15:14:37 hpcnode82 autode.log.log[33430] INFO            ...done
2024-03-22 15:14:37 hpcnode82 autode.log.log[33430] INFO Copying back tmp_orca.inp
2024-03-22 15:14:37 hpcnode82 autode.log.log[33430] INFO Copying back tmp_orca.out
2024-03-22 15:14:37 hpcnode82 autode.log.log[33430] INFO Copying back tmp_orca.xyz
2024-03-22 15:14:37 hpcnode82 autode.log.log[33430] INFO Removing temporary directory
2024-03-22 15:14:37 hpcnode82 autode.log.log[33430] INFO Keeping input files
2024-03-22 15:14:37 hpcnode82 autode.log.log[33430] INFO Setting output file lines
2024-03-22 15:14:37 hpcnode82 autode.log.log[33430] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 15:14:37 hpcnode82 autode.log.log[33430] INFO Getting gradients from tmp_orca.out
2024-03-22 15:14:37 hpcnode82 autode.log.log[33430] INFO Getting energy from tmp_orca.out
2024-03-22 15:14:37 hpcnode82 autode.log.log[33430] INFO Checking for tmp_orca.out normal termination
2024-03-22 15:14:37 hpcnode82 autode.log.log[33430] INFO orca terminated normally
2024-03-22 15:14:37 hpcnode82 autode.log.log[33430] INFO Getting atomic charges from tmp_orca.out
2024-03-22 15:27:55 hpcnode82 autode.log.log[33427] INFO            ...done
2024-03-22 15:27:55 hpcnode82 autode.log.log[33427] INFO Copying back tmp_orca.inp
2024-03-22 15:27:55 hpcnode82 autode.log.log[33427] INFO Copying back tmp_orca.out
2024-03-22 15:27:55 hpcnode82 autode.log.log[33427] INFO Copying back tmp_orca.xyz
2024-03-22 15:27:55 hpcnode82 autode.log.log[33427] INFO Removing temporary directory
2024-03-22 15:27:55 hpcnode82 autode.log.log[33427] INFO Keeping input files
2024-03-22 15:27:55 hpcnode82 autode.log.log[33427] INFO Setting output file lines
2024-03-22 15:27:55 hpcnode82 autode.log.log[33427] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 15:27:55 hpcnode82 autode.log.log[33427] INFO Getting gradients from tmp_orca.out
2024-03-22 15:27:55 hpcnode82 autode.log.log[33427] INFO Getting energy from tmp_orca.out
2024-03-22 15:27:55 hpcnode82 autode.log.log[33427] INFO Checking for tmp_orca.out normal termination
2024-03-22 15:27:55 hpcnode82 autode.log.log[33427] INFO orca terminated normally
2024-03-22 15:27:55 hpcnode82 autode.log.log[33427] INFO Getting atomic charges from tmp_orca.out
2024-03-22 15:29:15 hpcnode82 autode.log.log[33432] INFO            ...done
2024-03-22 15:29:15 hpcnode82 autode.log.log[33432] INFO Copying back tmp_orca.inp
2024-03-22 15:29:15 hpcnode82 autode.log.log[33432] INFO Copying back tmp_orca.out
2024-03-22 15:29:15 hpcnode82 autode.log.log[33432] INFO Copying back tmp_orca.xyz
2024-03-22 15:29:15 hpcnode82 autode.log.log[33432] INFO Removing temporary directory
2024-03-22 15:29:15 hpcnode82 autode.log.log[33432] INFO Keeping input files
2024-03-22 15:29:15 hpcnode82 autode.log.log[33432] INFO Setting output file lines
2024-03-22 15:29:15 hpcnode82 autode.log.log[33432] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 15:29:15 hpcnode82 autode.log.log[33432] INFO Getting gradients from tmp_orca.out
2024-03-22 15:29:15 hpcnode82 autode.log.log[33432] INFO Getting energy from tmp_orca.out
2024-03-22 15:29:15 hpcnode82 autode.log.log[33432] INFO Checking for tmp_orca.out normal termination
2024-03-22 15:29:15 hpcnode82 autode.log.log[33432] INFO orca terminated normally
2024-03-22 15:29:15 hpcnode82 autode.log.log[33432] INFO Getting atomic charges from tmp_orca.out
2024-03-22 15:29:15 hpcnode82 mlptrain.log[99300] INFO Calculations done in 251.2 m
2024-03-22 15:29:15 hpcnode82 mlptrain.log[99300] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 15:29:15 hpcnode82 autode.log.log[99300] INFO Calculation is in the gas phase
2024-03-22 15:29:15 hpcnode82 autode.log.log[99300] INFO Running calculation tmp_orca
2024-03-22 15:29:15 hpcnode82 autode.log.log[99300] INFO Generating input file(s) for tmp_orca
2024-03-22 15:29:15 hpcnode82 autode.log.log[99300] INFO No calculations have been performed here yet
2024-03-22 15:29:15 hpcnode82 autode.log.log[99300] INFO Running tmp_orca.inp using orca
2024-03-22 15:29:15 hpcnode82 autode.log.log[99300] INFO Setting the availability of ORCA
2024-03-22 15:29:15 hpcnode82 autode.log.log[99300] INFO ORCA is available
2024-03-22 15:29:15 hpcnode82 autode.log.log[99300] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpfxiwpcus
2024-03-22 15:29:15 hpcnode82 autode.log.log[99300] INFO Copying ['tmp_orca.inp']
2024-03-22 15:29:15 hpcnode82 autode.log.log[99300] INFO Function   ...running
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO            ...done
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Copying back tmp_orca.inp
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Copying back tmp_orca.out
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Copying back tmp_orca.xyz
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Removing temporary directory
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Keeping input files
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Setting output file lines
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Getting gradients from tmp_orca.out
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Getting energy from tmp_orca.out
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Checking for tmp_orca.out normal termination
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO orca terminated normally
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Getting atomic charges from tmp_orca.out
2024-03-22 15:29:18 hpcnode82 mlptrain.log[99300] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Calculation is in the gas phase
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Running calculation tmp_orca
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Generating input file(s) for tmp_orca
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO No calculations have been performed here yet
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Running tmp_orca.inp using orca
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Setting the availability of ORCA
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO ORCA is available
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp3mpn2w63
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Copying ['tmp_orca.inp']
2024-03-22 15:29:18 hpcnode82 autode.log.log[99300] INFO Function   ...running
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO            ...done
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Copying back tmp_orca.inp
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Copying back tmp_orca.out
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Copying back tmp_orca.xyz
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Removing temporary directory
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Keeping input files
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Setting output file lines
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Getting gradients from tmp_orca.out
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Getting energy from tmp_orca.out
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Checking for tmp_orca.out normal termination
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO orca terminated normally
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Getting atomic charges from tmp_orca.out
2024-03-22 15:29:19 hpcnode82 mlptrain.log[99300] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Calculation is in the gas phase
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Running calculation tmp_orca
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Generating input file(s) for tmp_orca
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO No calculations have been performed here yet
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Running tmp_orca.inp using orca
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Setting the availability of ORCA
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO ORCA is available
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpe85t2ss9
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Copying ['tmp_orca.inp']
2024-03-22 15:29:19 hpcnode82 autode.log.log[99300] INFO Function   ...running
2024-03-22 15:29:21 hpcnode82 autode.log.log[99300] INFO            ...done
2024-03-22 15:29:21 hpcnode82 autode.log.log[99300] INFO Copying back tmp_orca.inp
2024-03-22 15:29:21 hpcnode82 autode.log.log[99300] INFO Copying back tmp_orca.out
2024-03-22 15:29:21 hpcnode82 autode.log.log[99300] INFO Copying back tmp_orca.xyz
2024-03-22 15:29:21 hpcnode82 autode.log.log[99300] INFO Removing temporary directory
2024-03-22 15:29:21 hpcnode82 autode.log.log[99300] INFO Keeping input files
2024-03-22 15:29:21 hpcnode82 autode.log.log[99300] INFO Setting output file lines
2024-03-22 15:29:21 hpcnode82 autode.log.log[99300] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 15:29:21 hpcnode82 autode.log.log[99300] INFO Getting gradients from tmp_orca.out
2024-03-22 15:29:21 hpcnode82 autode.log.log[99300] INFO Getting energy from tmp_orca.out
2024-03-22 15:29:21 hpcnode82 autode.log.log[99300] INFO Checking for tmp_orca.out normal termination
2024-03-22 15:29:21 hpcnode82 autode.log.log[99300] INFO orca terminated normally
2024-03-22 15:29:21 hpcnode82 autode.log.log[99300] INFO Getting atomic charges from tmp_orca.out
2024-03-22 15:29:21 hpcnode82 mlptrain.log[99300] WARNING Not adding basis functions on H
2024-03-22 15:29:21 hpcnode82 mlptrain.log[99300] WARNING Save called without defining what energy and forces to print. Had true energies to using those
2024-03-22 15:29:21 hpcnode82 mlptrain.log[99300] INFO Training an ACE potential on *10* training data
2024-03-22 15:35:14 hpcnode82 mlptrain.log[99300] INFO ACE training ran in 5.9 m
2024-03-22 15:35:14 hpcnode82 mlptrain.log[99300] INFO Searching for "active" configurations with 10 processes using 1 cores / process
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61524] INFO Running MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61531] INFO Running MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61525] INFO Running MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61527] INFO Running MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61528] INFO Running MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61533] INFO Running MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61532] INFO Running MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61530] INFO Running MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61524] INFO Using 1 core(s) for MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61531] INFO Using 1 core(s) for MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61531] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61524] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61525] INFO Using 1 core(s) for MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61525] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61529] INFO Running MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61526] INFO Running MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61527] INFO Using 1 core(s) for MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61527] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61528] INFO Using 1 core(s) for MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61528] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61533] INFO Using 1 core(s) for MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61533] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61530] INFO Using 1 core(s) for MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61532] INFO Using 1 core(s) for MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61530] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61532] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61529] INFO Using 1 core(s) for MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61529] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61526] INFO Using 1 core(s) for MLP MD
2024-03-22 15:35:17 hpcnode82 mlptrain.log[61526] INFO Initialising initial velocities for 300.0 K
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
WARNING: using StaticArrays.setindex in module FiniteDiff conflicts with an existing identifier.
2024-03-22 15:39:28 hpcnode82 mlptrain.log[61528] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-22 15:39:29 hpcnode82 mlptrain.log[61524] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-22 15:39:29 hpcnode82 mlptrain.log[61531] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-22 15:39:30 hpcnode82 mlptrain.log[61525] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-22 15:39:30 hpcnode82 mlptrain.log[61527] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-22 15:39:31 hpcnode82 mlptrain.log[61532] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-22 15:39:32 hpcnode82 mlptrain.log[61530] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-22 15:39:33 hpcnode82 mlptrain.log[61533] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-22 15:39:33 hpcnode82 mlptrain.log[61529] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-22 15:39:34 hpcnode82 mlptrain.log[61526] INFO Running 4 steps with a timestep of 0.5 fs
2024-03-22 15:39:37 hpcnode82 mlptrain.log[61528] INFO Running MLP MD
2024-03-22 15:39:37 hpcnode82 mlptrain.log[61528] INFO Using 1 core(s) for MLP MD
2024-03-22 15:39:37 hpcnode82 mlptrain.log[61528] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:39:38 hpcnode82 mlptrain.log[61524] INFO Running MLP MD
2024-03-22 15:39:38 hpcnode82 mlptrain.log[61524] INFO Using 1 core(s) for MLP MD
2024-03-22 15:39:38 hpcnode82 mlptrain.log[61524] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:39:38 hpcnode82 mlptrain.log[61531] INFO Running MLP MD
2024-03-22 15:39:38 hpcnode82 mlptrain.log[61531] INFO Using 1 core(s) for MLP MD
2024-03-22 15:39:38 hpcnode82 mlptrain.log[61531] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:39:39 hpcnode82 mlptrain.log[61525] INFO Running MLP MD
2024-03-22 15:39:39 hpcnode82 mlptrain.log[61525] INFO Using 1 core(s) for MLP MD
2024-03-22 15:39:39 hpcnode82 mlptrain.log[61525] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:39:40 hpcnode82 mlptrain.log[61527] INFO Running MLP MD
2024-03-22 15:39:40 hpcnode82 mlptrain.log[61527] INFO Using 1 core(s) for MLP MD
2024-03-22 15:39:40 hpcnode82 mlptrain.log[61527] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:39:40 hpcnode82 mlptrain.log[61532] INFO Running MLP MD
2024-03-22 15:39:40 hpcnode82 mlptrain.log[61532] INFO Using 1 core(s) for MLP MD
2024-03-22 15:39:40 hpcnode82 mlptrain.log[61532] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:39:41 hpcnode82 mlptrain.log[61530] INFO Running MLP MD
2024-03-22 15:39:41 hpcnode82 mlptrain.log[61530] INFO Using 1 core(s) for MLP MD
2024-03-22 15:39:41 hpcnode82 mlptrain.log[61530] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:39:42 hpcnode82 mlptrain.log[61533] INFO Running MLP MD
2024-03-22 15:39:42 hpcnode82 mlptrain.log[61533] INFO Using 1 core(s) for MLP MD
2024-03-22 15:39:42 hpcnode82 mlptrain.log[61533] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:39:43 hpcnode82 mlptrain.log[61529] INFO Running MLP MD
2024-03-22 15:39:43 hpcnode82 mlptrain.log[61529] INFO Using 1 core(s) for MLP MD
2024-03-22 15:39:43 hpcnode82 mlptrain.log[61529] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:39:43 hpcnode82 mlptrain.log[61526] INFO Running MLP MD
2024-03-22 15:39:43 hpcnode82 mlptrain.log[61526] INFO Using 1 core(s) for MLP MD
2024-03-22 15:39:43 hpcnode82 mlptrain.log[61526] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:00 hpcnode82 mlptrain.log[61524] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 15:40:01 hpcnode82 mlptrain.log[61528] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 15:40:02 hpcnode82 mlptrain.log[61524] INFO Running MLP MD
2024-03-22 15:40:02 hpcnode82 mlptrain.log[61524] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:02 hpcnode82 mlptrain.log[61524] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:02 hpcnode82 mlptrain.log[61531] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 15:40:02 hpcnode82 mlptrain.log[61525] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 15:40:02 hpcnode82 mlptrain.log[61527] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 15:40:02 hpcnode82 mlptrain.log[61528] INFO Running MLP MD
2024-03-22 15:40:02 hpcnode82 mlptrain.log[61528] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:02 hpcnode82 mlptrain.log[61528] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:03 hpcnode82 mlptrain.log[61531] INFO Running MLP MD
2024-03-22 15:40:03 hpcnode82 mlptrain.log[61525] INFO Running MLP MD
2024-03-22 15:40:03 hpcnode82 mlptrain.log[61531] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:03 hpcnode82 mlptrain.log[61531] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:03 hpcnode82 mlptrain.log[61525] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:03 hpcnode82 mlptrain.log[61525] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:04 hpcnode82 mlptrain.log[61527] INFO Running MLP MD
2024-03-22 15:40:04 hpcnode82 mlptrain.log[61527] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:04 hpcnode82 mlptrain.log[61527] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:04 hpcnode82 mlptrain.log[61530] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 15:40:04 hpcnode82 mlptrain.log[61533] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 15:40:04 hpcnode82 mlptrain.log[61532] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 15:40:05 hpcnode82 mlptrain.log[61530] INFO Running MLP MD
2024-03-22 15:40:05 hpcnode82 mlptrain.log[61530] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:05 hpcnode82 mlptrain.log[61530] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:06 hpcnode82 mlptrain.log[61533] INFO Running MLP MD
2024-03-22 15:40:06 hpcnode82 mlptrain.log[61533] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:06 hpcnode82 mlptrain.log[61533] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:06 hpcnode82 mlptrain.log[61532] INFO Running MLP MD
2024-03-22 15:40:06 hpcnode82 mlptrain.log[61529] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 15:40:06 hpcnode82 mlptrain.log[61532] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:06 hpcnode82 mlptrain.log[61532] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:06 hpcnode82 mlptrain.log[61526] INFO Running 6 steps with a timestep of 0.5 fs
2024-03-22 15:40:07 hpcnode82 mlptrain.log[61529] INFO Running MLP MD
2024-03-22 15:40:07 hpcnode82 mlptrain.log[61529] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:07 hpcnode82 mlptrain.log[61529] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:08 hpcnode82 mlptrain.log[61526] INFO Running MLP MD
2024-03-22 15:40:08 hpcnode82 mlptrain.log[61526] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:08 hpcnode82 mlptrain.log[61526] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:24 hpcnode82 mlptrain.log[61524] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 15:40:25 hpcnode82 mlptrain.log[61525] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 15:40:25 hpcnode82 mlptrain.log[61528] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 15:40:26 hpcnode82 mlptrain.log[61527] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 15:40:27 hpcnode82 mlptrain.log[61531] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 15:40:28 hpcnode82 mlptrain.log[61524] INFO Running MLP MD
2024-03-22 15:40:28 hpcnode82 mlptrain.log[61524] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:28 hpcnode82 mlptrain.log[61524] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:28 hpcnode82 mlptrain.log[61530] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 15:40:29 hpcnode82 mlptrain.log[61525] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 15:40:29 hpcnode82 autode.log.log[61525] INFO Calculation is in the gas phase
2024-03-22 15:40:29 hpcnode82 autode.log.log[61525] INFO Running calculation tmp_orca
2024-03-22 15:40:29 hpcnode82 autode.log.log[61525] INFO Generating input file(s) for tmp_orca
2024-03-22 15:40:29 hpcnode82 autode.log.log[61525] INFO No calculations have been performed here yet
2024-03-22 15:40:29 hpcnode82 autode.log.log[61525] INFO Running tmp_orca.inp using orca
2024-03-22 15:40:29 hpcnode82 autode.log.log[61525] INFO Setting the availability of ORCA
2024-03-22 15:40:29 hpcnode82 autode.log.log[61525] INFO ORCA is available
2024-03-22 15:40:29 hpcnode82 autode.log.log[61525] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpsta0hhx1
2024-03-22 15:40:29 hpcnode82 autode.log.log[61525] INFO Copying ['tmp_orca.inp']
2024-03-22 15:40:29 hpcnode82 autode.log.log[61525] INFO Function   ...running
2024-03-22 15:40:29 hpcnode82 mlptrain.log[61533] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 15:40:29 hpcnode82 mlptrain.log[61528] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 15:40:29 hpcnode82 autode.log.log[61528] INFO Calculation is in the gas phase
2024-03-22 15:40:29 hpcnode82 autode.log.log[61528] INFO Running calculation tmp_orca
2024-03-22 15:40:29 hpcnode82 autode.log.log[61528] INFO Generating input file(s) for tmp_orca
2024-03-22 15:40:29 hpcnode82 autode.log.log[61528] INFO No calculations have been performed here yet
2024-03-22 15:40:29 hpcnode82 autode.log.log[61528] INFO Running tmp_orca.inp using orca
2024-03-22 15:40:29 hpcnode82 autode.log.log[61528] INFO Setting the availability of ORCA
2024-03-22 15:40:29 hpcnode82 autode.log.log[61528] INFO ORCA is available
2024-03-22 15:40:29 hpcnode82 autode.log.log[61528] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmps0g14021
2024-03-22 15:40:29 hpcnode82 autode.log.log[61528] INFO Copying ['tmp_orca.inp']
2024-03-22 15:40:29 hpcnode82 autode.log.log[61528] INFO Function   ...running
2024-03-22 15:40:29 hpcnode82 mlptrain.log[61532] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 15:40:30 hpcnode82 mlptrain.log[61527] INFO Running MLP MD
2024-03-22 15:40:30 hpcnode82 mlptrain.log[61527] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:30 hpcnode82 mlptrain.log[61527] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:30 hpcnode82 mlptrain.log[61529] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 15:40:30 hpcnode82 mlptrain.log[61531] INFO Running MLP MD
2024-03-22 15:40:30 hpcnode82 mlptrain.log[61531] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:30 hpcnode82 mlptrain.log[61531] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:31 hpcnode82 mlptrain.log[61526] INFO Running 20 steps with a timestep of 0.5 fs
2024-03-22 15:40:31 hpcnode82 mlptrain.log[61530] INFO Running MLP MD
2024-03-22 15:40:31 hpcnode82 mlptrain.log[61530] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:31 hpcnode82 mlptrain.log[61530] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:32 hpcnode82 mlptrain.log[61533] INFO Running MLP MD
2024-03-22 15:40:32 hpcnode82 mlptrain.log[61533] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:32 hpcnode82 mlptrain.log[61533] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:33 hpcnode82 mlptrain.log[61532] INFO Running MLP MD
2024-03-22 15:40:33 hpcnode82 mlptrain.log[61532] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:33 hpcnode82 mlptrain.log[61532] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:34 hpcnode82 mlptrain.log[61529] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 15:40:34 hpcnode82 autode.log.log[61529] INFO Calculation is in the gas phase
2024-03-22 15:40:34 hpcnode82 autode.log.log[61529] INFO Running calculation tmp_orca
2024-03-22 15:40:34 hpcnode82 autode.log.log[61529] INFO Generating input file(s) for tmp_orca
2024-03-22 15:40:34 hpcnode82 autode.log.log[61529] INFO No calculations have been performed here yet
2024-03-22 15:40:34 hpcnode82 autode.log.log[61529] INFO Running tmp_orca.inp using orca
2024-03-22 15:40:34 hpcnode82 autode.log.log[61529] INFO Setting the availability of ORCA
2024-03-22 15:40:34 hpcnode82 autode.log.log[61529] INFO ORCA is available
2024-03-22 15:40:34 hpcnode82 autode.log.log[61529] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp52xcuraf
2024-03-22 15:40:34 hpcnode82 autode.log.log[61529] INFO Copying ['tmp_orca.inp']
2024-03-22 15:40:34 hpcnode82 autode.log.log[61529] INFO Function   ...running
2024-03-22 15:40:35 hpcnode82 mlptrain.log[61526] INFO Running MLP MD
2024-03-22 15:40:35 hpcnode82 mlptrain.log[61526] INFO Using 1 core(s) for MLP MD
2024-03-22 15:40:35 hpcnode82 mlptrain.log[61526] INFO Initialising initial velocities for 300.0 K
2024-03-22 15:40:50 hpcnode82 mlptrain.log[61524] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 15:40:54 hpcnode82 mlptrain.log[61527] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 15:40:54 hpcnode82 mlptrain.log[61531] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 15:40:54 hpcnode82 mlptrain.log[61530] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 15:40:56 hpcnode82 mlptrain.log[61533] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 15:40:57 hpcnode82 mlptrain.log[61532] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 15:40:58 hpcnode82 mlptrain.log[61526] INFO Running 58 steps with a timestep of 0.5 fs
2024-03-22 15:41:00 hpcnode82 mlptrain.log[61524] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 15:41:05 hpcnode82 mlptrain.log[61527] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 15:41:05 hpcnode82 mlptrain.log[61530] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 15:41:05 hpcnode82 mlptrain.log[61531] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 15:41:05 hpcnode82 mlptrain.log[61524] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 15:41:06 hpcnode82 autode.log.log[61524] INFO Calculation is in the gas phase
2024-03-22 15:41:06 hpcnode82 autode.log.log[61524] INFO Running calculation tmp_orca
2024-03-22 15:41:06 hpcnode82 autode.log.log[61524] INFO Generating input file(s) for tmp_orca
2024-03-22 15:41:06 hpcnode82 autode.log.log[61524] INFO No calculations have been performed here yet
2024-03-22 15:41:06 hpcnode82 autode.log.log[61524] INFO Running tmp_orca.inp using orca
2024-03-22 15:41:06 hpcnode82 autode.log.log[61524] INFO Setting the availability of ORCA
2024-03-22 15:41:06 hpcnode82 autode.log.log[61524] INFO ORCA is available
2024-03-22 15:41:06 hpcnode82 autode.log.log[61524] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmphhhytc5v
2024-03-22 15:41:06 hpcnode82 autode.log.log[61524] INFO Copying ['tmp_orca.inp']
2024-03-22 15:41:06 hpcnode82 autode.log.log[61524] INFO Function   ...running
2024-03-22 15:41:06 hpcnode82 mlptrain.log[61533] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 15:41:08 hpcnode82 mlptrain.log[61532] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 15:41:09 hpcnode82 mlptrain.log[61526] WARNING Backtracking in the trajectory to find a suitable configuration in 100 steps
2024-03-22 15:41:10 hpcnode82 mlptrain.log[61527] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 15:41:10 hpcnode82 autode.log.log[61527] INFO Calculation is in the gas phase
2024-03-22 15:41:10 hpcnode82 autode.log.log[61527] INFO Running calculation tmp_orca
2024-03-22 15:41:10 hpcnode82 autode.log.log[61527] INFO Generating input file(s) for tmp_orca
2024-03-22 15:41:10 hpcnode82 autode.log.log[61527] INFO No calculations have been performed here yet
2024-03-22 15:41:10 hpcnode82 autode.log.log[61527] INFO Running tmp_orca.inp using orca
2024-03-22 15:41:10 hpcnode82 autode.log.log[61527] INFO Setting the availability of ORCA
2024-03-22 15:41:10 hpcnode82 autode.log.log[61527] INFO ORCA is available
2024-03-22 15:41:10 hpcnode82 autode.log.log[61527] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpaccpscwc
2024-03-22 15:41:10 hpcnode82 autode.log.log[61527] INFO Copying ['tmp_orca.inp']
2024-03-22 15:41:10 hpcnode82 autode.log.log[61527] INFO Function   ...running
2024-03-22 15:41:10 hpcnode82 mlptrain.log[61530] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 15:41:10 hpcnode82 autode.log.log[61530] INFO Calculation is in the gas phase
2024-03-22 15:41:10 hpcnode82 autode.log.log[61530] INFO Running calculation tmp_orca
2024-03-22 15:41:10 hpcnode82 autode.log.log[61530] INFO Generating input file(s) for tmp_orca
2024-03-22 15:41:10 hpcnode82 autode.log.log[61530] INFO No calculations have been performed here yet
2024-03-22 15:41:10 hpcnode82 autode.log.log[61530] INFO Running tmp_orca.inp using orca
2024-03-22 15:41:10 hpcnode82 autode.log.log[61530] INFO Setting the availability of ORCA
2024-03-22 15:41:10 hpcnode82 autode.log.log[61530] INFO ORCA is available
2024-03-22 15:41:10 hpcnode82 autode.log.log[61530] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpkmkuecmb
2024-03-22 15:41:10 hpcnode82 autode.log.log[61530] INFO Copying ['tmp_orca.inp']
2024-03-22 15:41:10 hpcnode82 autode.log.log[61530] INFO Function   ...running
2024-03-22 15:41:10 hpcnode82 mlptrain.log[61531] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 15:41:10 hpcnode82 autode.log.log[61531] INFO Calculation is in the gas phase
2024-03-22 15:41:10 hpcnode82 autode.log.log[61531] INFO Running calculation tmp_orca
2024-03-22 15:41:10 hpcnode82 autode.log.log[61531] INFO Generating input file(s) for tmp_orca
2024-03-22 15:41:10 hpcnode82 autode.log.log[61531] INFO No calculations have been performed here yet
2024-03-22 15:41:10 hpcnode82 autode.log.log[61531] INFO Running tmp_orca.inp using orca
2024-03-22 15:41:10 hpcnode82 autode.log.log[61531] INFO Setting the availability of ORCA
2024-03-22 15:41:10 hpcnode82 autode.log.log[61531] INFO ORCA is available
2024-03-22 15:41:10 hpcnode82 autode.log.log[61531] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmpeab71ru7
2024-03-22 15:41:10 hpcnode82 autode.log.log[61531] INFO Copying ['tmp_orca.inp']
2024-03-22 15:41:10 hpcnode82 autode.log.log[61531] INFO Function   ...running
2024-03-22 15:41:11 hpcnode82 mlptrain.log[61533] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 15:41:11 hpcnode82 autode.log.log[61533] INFO Calculation is in the gas phase
2024-03-22 15:41:11 hpcnode82 autode.log.log[61533] INFO Running calculation tmp_orca
2024-03-22 15:41:11 hpcnode82 autode.log.log[61533] INFO Generating input file(s) for tmp_orca
2024-03-22 15:41:11 hpcnode82 autode.log.log[61533] INFO No calculations have been performed here yet
2024-03-22 15:41:11 hpcnode82 autode.log.log[61533] INFO Running tmp_orca.inp using orca
2024-03-22 15:41:11 hpcnode82 autode.log.log[61533] INFO Setting the availability of ORCA
2024-03-22 15:41:11 hpcnode82 autode.log.log[61533] INFO ORCA is available
2024-03-22 15:41:11 hpcnode82 autode.log.log[61533] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmps1aia8vo
2024-03-22 15:41:11 hpcnode82 autode.log.log[61533] INFO Copying ['tmp_orca.inp']
2024-03-22 15:41:11 hpcnode82 autode.log.log[61533] INFO Function   ...running
2024-03-22 15:41:12 hpcnode82 mlptrain.log[61532] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 15:41:12 hpcnode82 autode.log.log[61532] INFO Calculation is in the gas phase
2024-03-22 15:41:12 hpcnode82 autode.log.log[61532] INFO Running calculation tmp_orca
2024-03-22 15:41:12 hpcnode82 autode.log.log[61532] INFO Generating input file(s) for tmp_orca
2024-03-22 15:41:12 hpcnode82 autode.log.log[61532] INFO No calculations have been performed here yet
2024-03-22 15:41:12 hpcnode82 autode.log.log[61532] INFO Running tmp_orca.inp using orca
2024-03-22 15:41:12 hpcnode82 autode.log.log[61532] INFO Setting the availability of ORCA
2024-03-22 15:41:12 hpcnode82 autode.log.log[61532] INFO ORCA is available
2024-03-22 15:41:12 hpcnode82 autode.log.log[61532] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmp6fb9k8yy
2024-03-22 15:41:12 hpcnode82 autode.log.log[61532] INFO Copying ['tmp_orca.inp']
2024-03-22 15:41:12 hpcnode82 autode.log.log[61532] INFO Function   ...running
2024-03-22 15:41:14 hpcnode82 mlptrain.log[61526] INFO Running a orca calculation at: GradKeywords(wB97M-D3BJ def2-TZVP def2/J RIJCOSX EnGrad)
2024-03-22 15:41:14 hpcnode82 autode.log.log[61526] INFO Calculation is in the gas phase
2024-03-22 15:41:14 hpcnode82 autode.log.log[61526] INFO Running calculation tmp_orca
2024-03-22 15:41:14 hpcnode82 autode.log.log[61526] INFO Generating input file(s) for tmp_orca
2024-03-22 15:41:14 hpcnode82 autode.log.log[61526] INFO No calculations have been performed here yet
2024-03-22 15:41:14 hpcnode82 autode.log.log[61526] INFO Running tmp_orca.inp using orca
2024-03-22 15:41:14 hpcnode82 autode.log.log[61526] INFO Setting the availability of ORCA
2024-03-22 15:41:14 hpcnode82 autode.log.log[61526] INFO ORCA is available
2024-03-22 15:41:14 hpcnode82 autode.log.log[61526] INFO Creating tmpdir to work in: /tmp/22836941.1.all.q/tmplj45yvwp
2024-03-22 15:41:14 hpcnode82 autode.log.log[61526] INFO Copying ['tmp_orca.inp']
2024-03-22 15:41:14 hpcnode82 autode.log.log[61526] INFO Function   ...running
2024-03-22 18:46:13 hpcnode82 autode.log.log[61528] INFO            ...done
2024-03-22 18:46:13 hpcnode82 autode.log.log[61528] INFO Copying back tmp_orca.inp
2024-03-22 18:46:13 hpcnode82 autode.log.log[61528] INFO Copying back tmp_orca.out
2024-03-22 18:46:13 hpcnode82 autode.log.log[61528] INFO Copying back tmp_orca.xyz
2024-03-22 18:46:13 hpcnode82 autode.log.log[61528] INFO Removing temporary directory
2024-03-22 18:46:13 hpcnode82 autode.log.log[61528] INFO Keeping input files
2024-03-22 18:46:13 hpcnode82 autode.log.log[61528] INFO Setting output file lines
2024-03-22 18:46:13 hpcnode82 autode.log.log[61528] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 18:46:13 hpcnode82 autode.log.log[61528] INFO Getting gradients from tmp_orca.out
2024-03-22 18:46:13 hpcnode82 autode.log.log[61528] INFO Getting energy from tmp_orca.out
2024-03-22 18:46:13 hpcnode82 autode.log.log[61528] INFO Checking for tmp_orca.out normal termination
2024-03-22 18:46:13 hpcnode82 autode.log.log[61528] INFO orca terminated normally
2024-03-22 18:46:13 hpcnode82 autode.log.log[61528] INFO Getting atomic charges from tmp_orca.out
2024-03-22 18:52:30 hpcnode82 autode.log.log[61527] INFO            ...done
2024-03-22 18:52:30 hpcnode82 autode.log.log[61527] INFO Copying back tmp_orca.inp
2024-03-22 18:52:30 hpcnode82 autode.log.log[61527] INFO Copying back tmp_orca.out
2024-03-22 18:52:30 hpcnode82 autode.log.log[61527] INFO Copying back tmp_orca.xyz
2024-03-22 18:52:30 hpcnode82 autode.log.log[61527] INFO Removing temporary directory
2024-03-22 18:52:30 hpcnode82 autode.log.log[61527] INFO Keeping input files
2024-03-22 18:52:30 hpcnode82 autode.log.log[61527] INFO Setting output file lines
2024-03-22 18:52:30 hpcnode82 autode.log.log[61527] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 18:52:30 hpcnode82 autode.log.log[61527] INFO Getting gradients from tmp_orca.out
2024-03-22 18:52:30 hpcnode82 autode.log.log[61527] INFO Getting energy from tmp_orca.out
2024-03-22 18:52:30 hpcnode82 autode.log.log[61527] INFO Checking for tmp_orca.out normal termination
2024-03-22 18:52:30 hpcnode82 autode.log.log[61527] INFO orca terminated normally
2024-03-22 18:52:30 hpcnode82 autode.log.log[61527] INFO Getting atomic charges from tmp_orca.out
2024-03-22 18:53:12 hpcnode82 autode.log.log[61526] INFO            ...done
2024-03-22 18:53:12 hpcnode82 autode.log.log[61526] INFO Copying back tmp_orca.inp
2024-03-22 18:53:12 hpcnode82 autode.log.log[61526] INFO Copying back tmp_orca.out
2024-03-22 18:53:12 hpcnode82 autode.log.log[61526] INFO Copying back tmp_orca.xyz
2024-03-22 18:53:12 hpcnode82 autode.log.log[61526] INFO Removing temporary directory
2024-03-22 18:53:12 hpcnode82 autode.log.log[61526] INFO Keeping input files
2024-03-22 18:53:12 hpcnode82 autode.log.log[61526] INFO Setting output file lines
2024-03-22 18:53:12 hpcnode82 autode.log.log[61526] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 18:53:12 hpcnode82 autode.log.log[61526] INFO Getting gradients from tmp_orca.out
2024-03-22 18:53:12 hpcnode82 autode.log.log[61526] INFO Getting energy from tmp_orca.out
2024-03-22 18:53:12 hpcnode82 autode.log.log[61526] INFO Checking for tmp_orca.out normal termination
2024-03-22 18:53:12 hpcnode82 autode.log.log[61526] INFO orca terminated normally
2024-03-22 18:53:12 hpcnode82 autode.log.log[61526] INFO Getting atomic charges from tmp_orca.out
2024-03-22 18:54:59 hpcnode82 autode.log.log[61529] INFO            ...done
2024-03-22 18:54:59 hpcnode82 autode.log.log[61529] INFO Copying back tmp_orca.inp
2024-03-22 18:54:59 hpcnode82 autode.log.log[61529] INFO Copying back tmp_orca.out
2024-03-22 18:54:59 hpcnode82 autode.log.log[61529] INFO Copying back tmp_orca.xyz
2024-03-22 18:54:59 hpcnode82 autode.log.log[61529] INFO Removing temporary directory
2024-03-22 18:54:59 hpcnode82 autode.log.log[61529] INFO Keeping input files
2024-03-22 18:54:59 hpcnode82 autode.log.log[61529] INFO Setting output file lines
2024-03-22 18:54:59 hpcnode82 autode.log.log[61529] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 18:54:59 hpcnode82 autode.log.log[61529] INFO Getting gradients from tmp_orca.out
2024-03-22 18:54:59 hpcnode82 autode.log.log[61529] INFO Getting energy from tmp_orca.out
2024-03-22 18:54:59 hpcnode82 autode.log.log[61529] INFO Checking for tmp_orca.out normal termination
2024-03-22 18:54:59 hpcnode82 autode.log.log[61529] INFO orca terminated normally
2024-03-22 18:54:59 hpcnode82 autode.log.log[61529] INFO Getting atomic charges from tmp_orca.out
2024-03-22 18:56:52 hpcnode82 autode.log.log[61525] INFO            ...done
2024-03-22 18:56:52 hpcnode82 autode.log.log[61525] INFO Copying back tmp_orca.inp
2024-03-22 18:56:52 hpcnode82 autode.log.log[61525] INFO Copying back tmp_orca.out
2024-03-22 18:56:52 hpcnode82 autode.log.log[61525] INFO Copying back tmp_orca.xyz
2024-03-22 18:56:52 hpcnode82 autode.log.log[61525] INFO Removing temporary directory
2024-03-22 18:56:52 hpcnode82 autode.log.log[61525] INFO Keeping input files
2024-03-22 18:56:52 hpcnode82 autode.log.log[61525] INFO Setting output file lines
2024-03-22 18:56:52 hpcnode82 autode.log.log[61525] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 18:56:52 hpcnode82 autode.log.log[61525] INFO Getting gradients from tmp_orca.out
2024-03-22 18:56:52 hpcnode82 autode.log.log[61525] INFO Getting energy from tmp_orca.out
2024-03-22 18:56:52 hpcnode82 autode.log.log[61525] INFO Checking for tmp_orca.out normal termination
2024-03-22 18:56:52 hpcnode82 autode.log.log[61525] INFO orca terminated normally
2024-03-22 18:56:52 hpcnode82 autode.log.log[61525] INFO Getting atomic charges from tmp_orca.out
2024-03-22 19:04:42 hpcnode82 autode.log.log[61533] INFO            ...done
2024-03-22 19:04:42 hpcnode82 autode.log.log[61533] INFO Copying back tmp_orca.inp
2024-03-22 19:04:42 hpcnode82 autode.log.log[61533] INFO Copying back tmp_orca.out
2024-03-22 19:04:42 hpcnode82 autode.log.log[61533] INFO Copying back tmp_orca.xyz
2024-03-22 19:04:42 hpcnode82 autode.log.log[61533] INFO Removing temporary directory
2024-03-22 19:04:42 hpcnode82 autode.log.log[61533] INFO Keeping input files
2024-03-22 19:04:42 hpcnode82 autode.log.log[61533] INFO Setting output file lines
2024-03-22 19:04:42 hpcnode82 autode.log.log[61533] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 19:04:42 hpcnode82 autode.log.log[61533] INFO Getting gradients from tmp_orca.out
2024-03-22 19:04:42 hpcnode82 autode.log.log[61533] INFO Getting energy from tmp_orca.out
2024-03-22 19:04:42 hpcnode82 autode.log.log[61533] INFO Checking for tmp_orca.out normal termination
2024-03-22 19:04:42 hpcnode82 autode.log.log[61533] INFO orca terminated normally
2024-03-22 19:04:42 hpcnode82 autode.log.log[61533] INFO Getting atomic charges from tmp_orca.out
2024-03-22 19:09:52 hpcnode82 autode.log.log[61524] INFO            ...done
2024-03-22 19:09:52 hpcnode82 autode.log.log[61524] INFO Copying back tmp_orca.inp
2024-03-22 19:09:52 hpcnode82 autode.log.log[61524] INFO Copying back tmp_orca.out
2024-03-22 19:09:52 hpcnode82 autode.log.log[61524] INFO Copying back tmp_orca.xyz
2024-03-22 19:09:52 hpcnode82 autode.log.log[61524] INFO Removing temporary directory
2024-03-22 19:09:52 hpcnode82 autode.log.log[61524] INFO Keeping input files
2024-03-22 19:09:52 hpcnode82 autode.log.log[61524] INFO Setting output file lines
2024-03-22 19:09:52 hpcnode82 autode.log.log[61524] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 19:09:52 hpcnode82 autode.log.log[61524] INFO Getting gradients from tmp_orca.out
2024-03-22 19:09:52 hpcnode82 autode.log.log[61524] INFO Getting energy from tmp_orca.out
2024-03-22 19:09:52 hpcnode82 autode.log.log[61524] INFO Checking for tmp_orca.out normal termination
2024-03-22 19:09:52 hpcnode82 autode.log.log[61524] INFO orca terminated normally
2024-03-22 19:09:52 hpcnode82 autode.log.log[61524] INFO Getting atomic charges from tmp_orca.out
2024-03-22 19:11:09 hpcnode82 autode.log.log[61531] INFO            ...done
2024-03-22 19:11:09 hpcnode82 autode.log.log[61531] INFO Copying back tmp_orca.inp
2024-03-22 19:11:09 hpcnode82 autode.log.log[61531] INFO Copying back tmp_orca.out
2024-03-22 19:11:09 hpcnode82 autode.log.log[61531] INFO Copying back tmp_orca.xyz
2024-03-22 19:11:09 hpcnode82 autode.log.log[61531] INFO Removing temporary directory
2024-03-22 19:11:09 hpcnode82 autode.log.log[61531] INFO Keeping input files
2024-03-22 19:11:09 hpcnode82 autode.log.log[61531] INFO Setting output file lines
2024-03-22 19:11:09 hpcnode82 autode.log.log[61531] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 19:11:09 hpcnode82 autode.log.log[61531] INFO Getting gradients from tmp_orca.out
2024-03-22 19:11:09 hpcnode82 autode.log.log[61531] INFO Getting energy from tmp_orca.out
2024-03-22 19:11:09 hpcnode82 autode.log.log[61531] INFO Checking for tmp_orca.out normal termination
2024-03-22 19:11:09 hpcnode82 autode.log.log[61531] INFO orca terminated normally
2024-03-22 19:11:09 hpcnode82 autode.log.log[61531] INFO Getting atomic charges from tmp_orca.out
2024-03-22 19:11:52 hpcnode82 autode.log.log[61532] INFO            ...done
2024-03-22 19:11:52 hpcnode82 autode.log.log[61532] INFO Copying back tmp_orca.inp
2024-03-22 19:11:52 hpcnode82 autode.log.log[61532] INFO Copying back tmp_orca.out
2024-03-22 19:11:52 hpcnode82 autode.log.log[61532] INFO Copying back tmp_orca.xyz
2024-03-22 19:11:52 hpcnode82 autode.log.log[61532] INFO Removing temporary directory
2024-03-22 19:11:52 hpcnode82 autode.log.log[61532] INFO Keeping input files
2024-03-22 19:11:52 hpcnode82 autode.log.log[61532] INFO Setting output file lines
2024-03-22 19:11:52 hpcnode82 autode.log.log[61532] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 19:11:52 hpcnode82 autode.log.log[61532] INFO Getting gradients from tmp_orca.out
2024-03-22 19:11:52 hpcnode82 autode.log.log[61532] INFO Getting energy from tmp_orca.out
2024-03-22 19:11:52 hpcnode82 autode.log.log[61532] INFO Checking for tmp_orca.out normal termination
2024-03-22 19:11:52 hpcnode82 autode.log.log[61532] INFO orca terminated normally
2024-03-22 19:11:52 hpcnode82 autode.log.log[61532] INFO Getting atomic charges from tmp_orca.out
2024-03-22 19:27:01 hpcnode82 autode.log.log[61530] INFO            ...done
2024-03-22 19:27:01 hpcnode82 autode.log.log[61530] INFO Copying back tmp_orca.inp
2024-03-22 19:27:01 hpcnode82 autode.log.log[61530] INFO Copying back tmp_orca.out
2024-03-22 19:27:01 hpcnode82 autode.log.log[61530] INFO Copying back tmp_orca.xyz
2024-03-22 19:27:01 hpcnode82 autode.log.log[61530] INFO Removing temporary directory
2024-03-22 19:27:01 hpcnode82 autode.log.log[61530] INFO Keeping input files
2024-03-22 19:27:01 hpcnode82 autode.log.log[61530] INFO Setting output file lines
2024-03-22 19:27:01 hpcnode82 autode.log.log[61530] WARNING Not adding gradient or hessian to methods section anticipating that they will be the same as opt
2024-03-22 19:27:01 hpcnode82 autode.log.log[61530] INFO Getting gradients from tmp_orca.out
2024-03-22 19:27:01 hpcnode82 autode.log.log[61530] INFO Getting energy from tmp_orca.out
2024-03-22 19:27:01 hpcnode82 autode.log.log[61530] INFO Checking for tmp_orca.out normal termination
2024-03-22 19:27:01 hpcnode82 autode.log.log[61530] INFO orca terminated normally
2024-03-22 19:27:01 hpcnode82 autode.log.log[61530] INFO Getting atomic charges from tmp_orca.out
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
┌ Warning: Replacing docs for `SciMLBase.sol :: Union{Tuple, Tuple{D}, Tuple{S}, Tuple{N}, Tuple{T}} where {T, N, S, D}` in module `SciMLBase`
└ @ Base.Docs docs/Docs.jl:240
Traceback (most recent call last):
  File "/cluster/home/tanoury/Duarte-codes/mlp-train/examples/DA_paper/training/explicit/endo_ace_ex.py", line 293, in <module>
    ts_in_water_mlp.al_train(
  File "/cluster/home/tanoury/Duarte-codes/mlp-train/mlptrain/potentials/_base.py", line 196, in al_train
    al_train(self, method_name=method_name, **kwargs)
  File "/cluster/home/tanoury/Duarte-codes/mlp-train/mlptrain/training/active.py", line 184, in train
    _add_active_configs(
  File "/cluster/home/tanoury/Duarte-codes/mlp-train/mlptrain/training/active.py", line 309, in _add_active_configs
    mlp.training_data.save(
  File "/cluster/home/tanoury/Duarte-codes/mlp-train/mlptrain/configurations/configuration_set.py", line 378, in save
    self._save_npz(filename)
  File "/cluster/home/tanoury/Duarte-codes/mlp-train/mlptrain/configurations/configuration_set.py", line 534, in _save_npz
    R=self._coordinates,
  File "/cluster/home/tanoury/Duarte-codes/mlp-train/mlptrain/configurations/configuration_set.py", line 437, in _coordinates
    return np.array([np.asarray(c.coordinates, dtype=float) for c in self])
ValueError: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (20,) + inhomogeneous part.