LAMMPS 29Oct2020-fosscuda-2020b-kokkos

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. 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. The code is designed to be easy to modify or extend with new functionality.

Accessing LAMMPS 29Oct2020-fosscuda-2020b-kokkos

To load the module for LAMMPS 29Oct2020-fosscuda-2020b-kokkos please use this command on Baskerville:

📋 module load bask-apps/test
module load LAMMPS/29Oct2020-fosscuda-2020b-kokkos

Bask Apps Env

test

LAMMPS Packages

This version of LAMMPS was built with the following:

  • General packages: ASPHERE, BODY, CLASS2, COLLOID, COMPRESS, CORESHELL, DIPOLE, GRANULAR, KIM, KOKKOS, KSPACE, MANYBODY, MC, MESSAGE, MISC, MOLECULE, MPIIO, PERI, POEMS, PYTHON, QEQ, REPLICA, RIGID, SHOCK, SNAP, SPIN, SRD, and VORONOI
  • User packages: ATC, BOCS, CGDNA, CGSDK, COLVARS, DIFFRACTION, DPD, DRUDE, EFF, FEP, H5MD, INTEL, LB, MANIFOLD, MEAMC, MESO, MGPT, MISC, MOFFF, MOLFILE, NETCDF, PHONON, PLUMED, PTM, QTB, REAXC, SCAFACOS, SMD, SMTBQ, SPH, TALLY, UEF, VTK, and YAFF

More Information

For more information visit the LAMMPS website.

Dependencies

This version of LAMMPS has a direct dependency on: cURL/7.72.0-GCCcore-10.2.0 Eigen/3.3.9-GCCcore-10.2.0 FFmpeg/4.3.1-fosscuda-2020b fosscuda/2020b GSL/2.6-GCC-10.2.0 gzip/1.10-GCCcore-10.2.0 HDF5/1.10.7-gompic-2020b kim-api/2.2.1-GCCcore-10.2.0 libjpeg-turbo/2.0.5-GCCcore-10.2.0 libpng/1.6.37-GCCcore-10.2.0 libxml2/2.9.10-GCCcore-10.2.0 netCDF/4.7.4-gompic-2020b PCRE/8.44-GCCcore-10.2.0 PLUMED/2.6.2-fosscuda-2020b Python/3.8.6-GCCcore-10.2.0 ScaFaCoS/1.0.1-fosscuda-2020b tbb/2020.3-GCCcore-10.2.0 Voro++/0.4.6-GCCcore-10.2.0 VTK/9.0.1-fosscuda-2020b yaff/1.6.0-fosscuda-2020b zlib/1.2.11-GCCcore-10.2.0

Last modified on 15th November 2021