LAMMPS

F P R S www ver: 27 Oct 2021

Credits: Sergey Matveev and Victor Vysotskiy (installation, scripts)

Installation: Linux

Unzip source tarball to a desired directory.
Run make serial and make mpi from src directory. Here are my Makefiles: for serial run.
Alternatively you may use compiled binaries from RPM Repository.
Keep potentials in a common directory, e.g. ~/lammps/_res.
Job submission scripts: Magnus cluster, Pardus cluster
PBS submission command: qsub lammps/_pbs -N test1 -l nodes=1:ppn=4,walltime=24:00:00 -q batch
SLURM submission command: sbatch -J test1 -n 16 -t 24:00:00 lammps/_pbs
Sample input files: lam, inp (modify path to potential parameter files).

Install to a desired program folder, I use C:/Sci/lammps.
Set environment variable LAMMPS_POTENTIALS to the folder where potentials are stored (you can do it in lammps.bat file), I use C:\Users\azh\homepage\soft\lammps\_res. Note that folder lists are not supported.
Edit and copy lammps.bat to the program folder (or any other location).
Associate tin-files with lammps.bat. For this purpose you can edit and use these file associations.