Description

LAMMPS is a classical (i.e. non-quantum-mechanical) molecular dynamics (MD) code which allows users to model systems in the solid, liquid and gas phase.

The LAMMPS software is open source code and has been designed to scale over a large number of processors.

The latest (stable) version is dated 23 June 2022, which was only built with OpenMPI, due to deadlock issues with Intel MPI and AMD nodes. Some older builds of LAMMPS have been done with two different MPI distributions. The one using OpenMPI works on all CHPC clusters and nodes, while the one using Intel MPI does not work on the Notchpeak AMD nodes, due to issues that seems to have started in Intel MPI version 2021.2.0. To get access to the latest LAMMPS package, load the following modules:

module load gcc/8.5.0 openmpi/4.1.4 lammps/20220623

To see details of the optional user packages and extensions included in this installation do:

module whatis lammps/20220623

The packages are listed as "Configure options" with the CMake-like syntax, e.g. -DPKG_PLUMED=ON means that the Plumed user package is included, while e.g. -DPKG_PHONON=OFF means that the Phonon package is not included.

If you need any additional packages added, please send a request to helpdesk@chpc.utah.edu.

LAMMPS input file examples (provided by the LAMMPS developers) are to be found in:

 /uufs/chpc.utah.edu/sys/installdir/lammps/3Mar20/examples

Two example SLURM scripts (cscript1.sl and cscript2.sl) along with the input and output of several test jobs run on CHPC resources can be found in:

/uufs/chpc.utah.edu/sys/installdir/lammps/CHPC-scripts