intel/intel-optimized-lammps

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By Intel Corporation

Updated about 1 year ago

Home of Intel-Optimized LAMMPS®

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Introduction

Stack image for LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) based on Intel HPC Toolkit (ver. ubuntu22.04) and LAMMPS package (ver. 28Mar2023).

Configuration parameters

In order to modify the test execution, add the parameters from the list below, as environment variables. Otherwise, default values will be executed.

  • LAMMPS_MODEL: the model to be executed. Default: in.intel.airebo. See list of valid models.
  • OMP_NUM_THREADS: the number of Open MP threads to use. Default: auto, the detection results in using the number of cores per socket of the machine.
  • GATED: whether to run a shortened version of the benchmark, the default is to run a long version and any non-empty string will cause the short version to run.
  • USE_PPN: Whether to use PPN as an argument to mpiexec, the default is to not use it and any non-empty string will cause it to be used.
  • USE_LRT: Whether to use LRT as an argument to the LAMMPS binary, the default is to not use it and any non-empty string will cause it to be used.
  • NUM_PROCESSES: the number of MPI processes to use. Default: auto, the detection results in using the product of the cores per socket and the number of sockets.
  • MULTIPLIER: the multiplier value to use to scale the length of the test. This value overrides the GATED option.

Valid models

  • in.intel.airebo
  • in.intel.dpd
  • in.intel.eam
  • in.intel.lc
  • in.intel.lj
  • in.intel.rhodo
  • in.intel.sw
  • in.intel.tersoff
  • in.intel.water
System Requirements

Intel® AVX-512 support.

Docker Pull Command

docker pull intel/intel-optimized-lammps