There is a newer version of LAMMPSLAMMPS 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, BEARCloud 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
EL8-haswell (GPUs: NVIDIA P100)
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.
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
For more information visit the LAMMPS website.
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
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 30th November 2020