MISA-MD

A molecular dynamics (MD) simulation program. Developers:Baihe and Chugenshen

Build

Build from CMake (recommend)

dependency:

1. CMake 3.6 or higher is required;
2. c++ 11 feature required(check your gcc version);
3. mpi.

we use pkg tool to manage c/c++ lib dependencies, you must install pkg on your system. To install dependencies in project root directory, run:

$ pkg fetch
$ pkg install

To build or install MISA-MD, run:

$ cmake -DCMAKE_BUILD_TYPE=Release -H. -Bbuild/
$ cmake --build build

# to install to path {install_prefix}, use -DCMAKE_INSTALL_PREFIX={install_prefix} to change to another location.
$ cmake --build build --target install

Run

Notice: before running, you should have FeCuNi.eam.alloy file,then specific the file path in config.toml file.
see here for more details. For example, you can get the file by running following command to download the file:

$ wget https://www.ctcms.nist.gov/potentials/Download/Fe-Cu-Ni-GB/FeCuNi.eam.alloy -O exmaple/FeCuNi.eam.alloy

run simulation:

$ cd  example
$ ../build/bin/misamd  --help # run for showing help.
$ mpiexec -n 64 ../build/bin/misamd -c config.yaml  # run MD simulation

Document

For details on how to build, configure and run, check out our document.

Contributing

It is meaningful to make commit messages formatted, so we use AngularJS's commit message convention also known as conventional-changelog.
You can also use commitizen tool to generate AngularJS style commit messages.