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
(Obsolete: As of mpprun version 1 which had in operation until the early 2014, mpprun could not accept the direct call of executable’s name, thus the full path had to be given. To enable it, we used to address another temporary variable at runtime as follows:
lmp_exec=`which lmp` mpprun $lmp_exec -in in.lammps
In mpprun version 2 serviced from Feb. 2014, mpprun succesfully detects the executable even if only the name is specified. Thus, it is not needed anymore to address an extra variable to keep the entire path of the binary’s location.)
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 ### At mpprun version 1 (earlier than Feb. 2014) lmp_exec=`which lmp` mpprun $lmp_exec -in in.lammps ### At mpprun version 2 (from Feb. 2014) mpprun lmp -in in.lammps
% Note that you should edit the jobname and the account number before submitting.
In principle NSC builds all extra packages together with the core engine, as long as the source is distributed under the LAMMPS package and the compilation process is generic. List of extra library packages compiled together are,
atc; awpmd; colvars; linalg; meam; poems; reax; voronoi
To address the installation process, we start by enabling all packages (via ‘make yes-all’) and drop out the packages which breaks. Follows are excluded packages in the installation of 10Aug15: GPU-related packages: gpu; user-cuda Conflict in extra library installation: kim; kokkos; python Other user-defined function support which crash: user-molfile; user-omp; user-qmmm; user-quip; user-smd
Please beware that those extra functions are not extensively tested. Please report us if any functionality does not work properly.
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).
Support for creating the movie (dump_movie) is serviced from the version of 1Feb14.