Update neb2sella_submit.sh

QuantumMisaka · Sep 24, 2024 · e947302 · e947302
1 parent 908e8cd
commit e947302
Showing 1 changed file with 4 additions and 4 deletions.
diff --git a/sella/neb2sella_submit.sh b/sella/neb2sella_submit.sh
@@ -1,20 +1,20 @@
 #!/bin/bash
 #SBATCH --nodes=1
-#SBATCH --ntasks-per-node=16
+#SBATCH --ntasks=16
 #SBATCH --cpus-per-task=4
-#SBATCH -J AutoNEB-ABACUS
+#SBATCH -J NEB2Sella-ABACUS
 #SBATCH -o running_autoneb.out
 #SBATCH -e running_autoneb.err
 #SBATCH -p C064M0256G
-#SBATCH --qos=low
+#SBATCH --qos=normal
 
 # JamesMisaka in 2023-11-02
 # workflow of abacus-neb2sella method
 
 # in developer's PKU-WM2 server
 source /lustre/home/2201110432/apps/miniconda3/bin/activate
 conda activate ase
-module load abacus/3.7.1-icx
+module load abacus/3.7.5-icx
 
 # variable
 INIT="STRU_IS"