What is LAMMPS (briefly)?

LAMMPS is a classical molecular dynamics code with a focus on materials modeling. It’s an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. More Information on the software, do take a look at https://www.lammps.org/

Where to Download?

You can download the latest stable from Download LAMMPS

Step 1: Ensure Prerequisites are present

• You may want to use HPCX which has optimised OpenMPI. Do take a look at Installing and using Mellanox HPC-X Software Toolkit
• You will need FFTW. Compiling FFTW-3.3.10 with OpenMPI on Rocky Linux 8

Step 2: Download and build LAMMPS

For more information, do take a look at https://docs.lammps.org/Install_tarball.html

$ tar -zxvf lammps-stable.tar.gz

$ cd lammps-2Aug203
$ mkdir build
$ touch setup.sh
$ vim setup.sh

Inside the setup.sh

cmake   -C ../cmake/presets/most.cmake ../cmake             \
        -D CMAKE_INSTALL_PREFIX=/usr/local/lammps-2Aug2023  \
        -D BUILD_MPI=on                                     \
        -D BUILD_SHARED_LIBS=yes                            \
        -D FFT=FFTW3                                        \
        -D FFTW3_INCLUDE_DIRS=${FFTW_INC}                   \
        -D FFTW3_LIBRARIES=${FFTW_LIB}/libfftw3_mpi.a       

Notes:
The -C ../cmake/presets/most.cmake command adds the packages that don’t need extra libraries.

Make and Compile……

$ make -j 16 
$ make install

References:

1. Compiling LAMMPS and using it with Python
2. Building LAMMPS using CMake