ID=34, OPENMM.cuda

• Module/Version: openmm/8.0.0
• Toolchain/Version: gofbc/2020.1.403.114
• CPU instruction set: avx2
• Example job submission script:

  #!/bin/bash
  #SBATCH -c1 --gpus-per-node=v100:1 
  #SBATCH --mem-per-cpu=4000 --time=1:0:0
  
  module purge
  ml StdEnv/2020  gcc/9.3.0  cuda/11.4  openmpi/4.0.3 ambertools/23
  ml openmm/8.0.0 netcdf/4.7.4 hdf5/1.10.6 mpi4py/3.0.3
  
  virtualenv \${SLURM_TMPDIR}/env
  source \${SLURM_TMPDIR}/env/bin/activate
  pip install --no-index netCDF4
  
  python openmm_input.py

• Benchmark submission script:

    
  #!/bin/bash
  #SBATCH -c1 --gpus-per-node=v100:1 
  #SBATCH --mem-per-cpu=4000 --time=1:0:0
  
  module purge
  ml StdEnv/2020  gcc/9.3.0  cuda/11.4  openmpi/4.0.3 ambertools/23
  ml openmm/8.0.0 netcdf/4.7.4 hdf5/1.10.6 mpi4py/3.0.3
  
  virtualenv ${SLURM_TMPDIR}/env
  source ${SLURM_TMPDIR}/env/bin/activate
  pip install --no-index netCDF4
  
  python openmm_input.py