ID=26, OPENMM.cuda

• Module/Version: openmm/7.7.0
• Toolchain/Version: gofbc/2020.1.403.114
• CPU instruction set: avx512
• Example job submission script:

  #!/bin/bash
  #SBATCH -c1 --gres=gpu:v100:1 --partition=all_gpus
  #SBATCH --mem-per-cpu=2000 --time=1:0:0
  # Usage: sbatch submit.cuda.sh
  
  source $HOME/env-parmed/bin/activate
  ml StdEnv/2020  gcc/9.3.0  cuda/11.4  openmpi/4.0.3
  ml python/3.8.10 openmm/7.7.0 netcdf/4.7.4 hdf5/1.10.6  mpi4py/3.0.3
  
  python openmm_input.py
  

• Benchmark submission script:

  #!/bin/bash
  #SBATCH -c1 --gres=gpu:v100:1 --partition=all_gpus
  #SBATCH --mem-per-cpu=2000 --time=1:0:0
  # Usage: sbatch submit.cuda.sh
  
  source $HOME/env-parmed/bin/activate
  ml StdEnv/2020  gcc/9.3.0  cuda/11.4  openmpi/4.0.3
  ml python/3.8.10 openmm/7.7.0 netcdf/4.7.4 hdf5/1.10.6  mpi4py/3.0.3
  
  python openmm_input.py