LAMMPS 3Mar2020-fosscuda-2020a-Python-3.8.2-kokkos

There is a newer version of LAMMPS

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.

Accessing LAMMPS 3Mar2020-fosscuda-2020a-Python-3.8.2-kokkos

To load the module for LAMMPS 3Mar2020-fosscuda-2020a-Python-3.8.2-kokkos please use this command on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs):

module load LAMMPS/3Mar2020-fosscuda-2020a-Python-3.8.2-kokkos

There is a CPU version of this module: LAMMPS 3Mar2020-foss-2020a-Python-3.8.2-kokkos

BEAR Apps Version

2019b

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, LB, MANIFOLD, MEAMC, MESO, MGPT, MISC, MOFFF, MOLFILE, NETCDF, PHONON, PLUMED, PTM, QTB, REAXC, SMD, SMTBQ, SPH, TALLY, and UEF
  • The version built for Intel CPUs includes these additional user packages: INTEL, SCAFACOS, VTK, and YAFF

More Information

For more information visit the LAMMPS website.

Dependencies

This version of LAMMPS has a direct dependency on: cURL/7.69.1-GCCcore-9.3.0 Eigen/3.3.7-GCCcore-9.3.0 FFmpeg/4.2.2-GCCcore-9.3.0 fosscuda/2020a GSL/2.6-GCC-9.3.0 gzip/1.10-GCCcore-9.3.0 HDF5/1.10.6-gompic-2020a kim-api/2.1.3-fosscuda-2020a libjpeg-turbo/2.0.4-GCCcore-9.3.0 libpng/1.6.37-GCCcore-9.3.0 libxml2/2.9.10-GCCcore-9.3.0 netCDF/4.7.4-gompic-2020a PCRE/8.44-GCCcore-9.3.0 PLUMED/2.6.0-fosscuda-2020a-Python-3.8.2 Python/3.8.2-GCCcore-9.3.0 tbb/2020.1-GCCcore-9.3.0 Voro++/0.4.6-GCCcore-9.3.0 zlib/1.2.11-GCCcore-9.3.0

Other Versions

These versions of LAMMPS are available on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 30th November 2020