lammps: LAMMPS: Large-scale Atomic/Molecular Massively Parallel Simulator
Contents
Overview of package
| Package: | lammps |
|---|---|
| Description: | LAMMPS: Large-scale Atomic/Molecular Massively Parallel Simulator |
| For more information: | https://lammps.sandia.gov/ |
| Categories: | |
| License: | OpenSource (GPL) |
General usage information
The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a classical molecular dynamics code with a focus on materials modeling. LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale.
LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain.
These builds use patch releases, not the stable releases; see https://github.com/spack/spack/pull/5342 for a detailed discussion of this.
The lmp command has been added to your path.
In case you need to link against this library in your code, the following environmental variables have been defined:
- \$LAMMPS_ROOT has been set to the root of the lammps installation
- \$LAMMPS_LIBDIR points to the directory containing the libraries
- \$LAMMPS_INCDIR points to the directory containing the header files
You will probably wish to use these by adding the following flags to your compilation command (e.g. to CFLAGS in your Makefile):
- -I\$LAMMPS_INCDIR
- -L\$LAMMPS_LIBDIR -Wl,-rpath,\$LAMMPS_LIBDIR
Available versions of the package lammps, by cluster
This section lists the available versions of the package lammpson the different clusters.
Available versions of lammps on the Deepthought2 cluster (RHEL8)
| Version | Module tags | CPU optimized for | GPU ready? |
|---|---|---|---|
| 20200505 | lammps/20200505 | ivybridge | Y |