LAMMPS 29Sep2021-foss-2021a-CUDA-11.3.1-kokkos

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

Accessing LAMMPS 29Sep2021-foss-2021a-CUDA-11.3.1-kokkos

To load the module for LAMMPS 29Sep2021-foss-2021a-CUDA-11.3.1-kokkos please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load LAMMPS/29Sep2021-foss-2021a-CUDA-11.3.1-kokkos

There is a CPU version of this module: LAMMPS 29Sep2021-foss-2021a-kokkos

BEAR Apps Version

2021a

Architectures

EL8-haswell (GPUs: NVIDIA P100) — EL8-icelake (GPUs: NVIDIA A100, NVIDIA A30)

The listed architectures consist of two part: OS-CPU.

  • BlueBEAR: The OS used on BlueBEAR is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.
  • BEAR and CaStLeS Cloud VMs: These VMs can have one of two OSes. Those with access to a BEAR Cloud or CaStLeS VM should check that the listed architectures for an application include the OS of VM being used. The VMs, irrespective of OS, will use the haswell CPU type.

LAMMPS Packages

This version of LAMMPS was built with the following packages: ASPHERE, ATC, BOCS, BODY, CLASS2, COLLOID, COLVARS, COMPRESS, CORESHELL, DIFFRACTION, DIPOLE, DRUDE, EFF, EXTRA-MOLECULE, EXTRA-PAIR, FEP, GRANULAR, H5MD, INTEL, KIM, KOKKOS, KSPACE, MANIFOLD, MANYBODY, MC, MESSAGE, MGPT, MISC, MOFFF, MOLECULE, MOLFILE, MPIIO, NETCDF, OPENMP, OPT, PERI, PHONON, PLUMED, POEMS, PTM, PYTHON, QEQ, QTB, REPLICA, RIGID, SCAFACOS, SHOCK, SMTBQ, SPH, SPIN, SRD, TALLY, UEF, VORONOI, and VTK.

More Information

For more information visit the LAMMPS website.

Dependencies

This version of LAMMPS has a direct dependency on: CUDA/11.3.1 cURL/7.76.0-GCCcore-10.3.0 Eigen/3.3.9-GCCcore-10.3.0 FFmpeg/4.3.2-GCCcore-10.3.0 foss/2021a GSL/2.7-GCC-10.3.0 gzip/1.10-GCCcore-10.3.0 HDF5/1.10.7-gompi-2021a kim-api/2.2.1-GCCcore-10.3.0 libjpeg-turbo/2.0.6-GCCcore-10.3.0 libpng/1.6.37-GCCcore-10.3.0 libxml2/2.9.10-GCCcore-10.3.0 NCCL/2.10.3-GCCcore-10.3.0-CUDA-11.3.1 netCDF/4.8.0-gompi-2021a PCRE/8.44-GCCcore-10.3.0 PLUMED/2.7.2-foss-2021a Python/3.9.5-GCCcore-10.3.0 ScaFaCoS/1.0.1-foss-2021a tbb/2020.3-GCCcore-10.3.0 Voro++/0.4.6-GCCcore-10.3.0 VTK/8.2.0-foss-2021a zlib/1.2.11-GCCcore-10.3.0

Other Versions

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

Last modified on 4th February 2022