Official homepage: lammps.sandia.gov
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. For the features of this code and applications, please visit lammps.sandia.gov/features.html and lammps.sandia.gov/pictures.html.
LAMMPS manual and tutorials are also available from the official homepage.
Please contact NSC Support if you have any questions or problems.
|lmp (or lmp_Triolith)||a LAMMPS binary|
|liblammps.a (or liblammps_Triolith.a)||a static library|
|liblammps.so (or liblammps_Triolith.so)||a dynamic library|
Load the LAMMPS module corresponding to the version you want to use, e.g
module load lammps/23Aug12-i1214
It launches two environmental variables, i.e., the path to the executable (both lmp and lmp_Triolith work identically) and the LAMMPS library path on anew variable named LAMMPS_LIB.
Then launch the desired binary. For example,
mpirun lmp -in in.lammps
% As of 24/08/12, NSC-supported mpprun is having trouble in finding the executables unless it is specified by a full- or relative-paths. That is, mpprun cannot recognize ‘lmp’ as the binary file. Thus, for running under mpprun,
lmp_exec=`which lmp` mpprun $lmp_exec -in in.lammps
For linking LAMMPS as the library, you can specify LAMMPS_LIB variable at time of linking. Proposed way is to set up LDFLAGS as follows:
A minimum batch script for running VASP without modules looks like this:
#!/bin/bash #SBATCH -N 4 #SBATCH -t 4:00:00 #SBATCH -J jobname #SBATCH --exclusive #SBATCH -A SNIC-xxx-yyy mpprun /software/apps/lammps/23Aug12/i1214/bin/lmp -in in.lammps
% Note that you should edit the jobname and the account number before submitting.
Due to frequent update of LAMMPS software, we will build specific LAMMPS versions upon request. If you need any specific version, please contact NSC Support with your requirements (LAMMPS version, compiler and MPI library).