ChIMES Calculator Quickstart guide

For more detailed instructions, see the Getting Started page.

Obtain a copy

Create a fork of the code
Clone a copy of the code to your computer or high-performance computer (HPC)

Installing

If your environment is correctly configured, you can install by simply executing ./install.sh.

If you are on a HPC using module files, you may need to load them first. Module files are already configured for a handful of HPC systems - inspect the contents of modfiles to see if yours is listed. If it is (e.g., LLNL-LC.mod), execute export hosttype=LLNL-LC; ./install.sh to install. Otherwise, load the appropriate modules by hand before running the install script.

Currently LAMMPS version stable_29Aug2024_update1 is supported and can be installed by executing cd path/to/calculator/etc/lmp; ./install.sh, given that you either exported the correct modfile of your HPC or loaded the necessary modules. ChIMES calculator does not need to be installed to use ChIMES-LAMMPS.

Note

Consider submitting module files and corresponding install.sh changes as a pull request, for your HPC!

Running

You can test your installation by running an example job, e.g., by executing the following in your base chimes_calculator directory:

serial_interface/examples/cpp/chimescalc \
serial_interface/tests/force_fields/published_params.liqC.2b.cubic.txt \
serial_interface/tests/configurations/liqC.2.5gcc_6000K.OUTCAR_#000.xyz | tee my_test.log

LAMMPS installation can be tested by running the following:

cd etc/lmp/tests/tests_for_lammps_update/NVE;
/path/to/calculator/etc/lmp/exe/lmp_mpi_chimes -i in.lammps | tee out.lammps