lammps: LAMMPS: Large-scale Atomic/Molecular Massively Parallel Simulator

Contents

  1. Overview of package
  2. Overview of package
    1. General usage
  3. Availability of package by cluster

Overview of package

General information about 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.

This module will add the lmp command 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
and the following flags to your link command (e.g. LDFLAGS in your Makefile):
  • -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)

Available versions of lammps on the Deepthought2 cluster (RHEL8)
Version Module tags CPU(s) optimized for GPU ready?
20201029 lammps/20201029 ivybridge Y
20200505 lammps/20200505 ivybridge Y
20200721 lammps/20200721 ivybridge Y

Available versions of lammps on the Juggernaut cluster

Available versions of lammps on the Juggernaut cluster
Version Module tags CPU(s) optimized for GPU ready?
20200721 lammps/20200721 skylake_avx512, x86_64, zen Y

Available versions of lammps on the Deepthought2 cluster (RHEL6) [DEPRECATED]

Available versions of lammps on the Deepthought2 cluster (RHEL6) [DEPRECATED]
Version Module tags CPU(s) optimized for GPU ready?
2018.12.12-conp
  • 2018.12.12-conp
  • (a.k.a lammps/2018.12.12-conp/gnu/6.1.0/openmpi/1.10.2/nocuda)
ivybridge N
2018.12.12
  • 2018.12.12
  • (a.k.a lammps/2018.12.12/gnu/6.1.0/openmpi/1.10.2/nocuda)
ivybridge N
2017.03.31
  • 2017.03.31
  • (a.k.a lammps/2017.03.31/gnu/6.1.0/openmpi/1.10.2/nocuda)
ivybridge N
2016.02.16
  • 2016.02.16
  • (a.k.a lammps/2016.02.16/gnu/4.9.3/openmpi/1.8.6/nocuda)
ivybridge N
2016.02.16
  • 2016.02.16
  • (a.k.a lammps/2016.02.16/gnu/4.9.3/openmpi/1.8.6/cuda/7.5.18/3.5)
ivybridge Y
WARNING
NOTE for RHEL6 Users::
A memory leak has been discovered in openmpi/1.8.6 which is strongly manifested in some LAMMPS runs. This currently impacts version 2016.02.16 on RHEL6 nodes of Deepthought2. We recommend that you use a new version of LAMMPS which is linked against a newer OpenMPI library.
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