ID=27, OPENMM.cuda

• Module/Version: openmm/7.7.0
• Toolchain/Version: gofbc/2020.1.403.114
• CPU instruction set: avx2
• Example job submission script:

  #!/bin/bash
  #SBATCH -c4 --gpus-per-node=4 -A def-svassili
  #SBATCH --mem-per-cpu=4000 --time=1:0:0
  # Usage: sbatch submit.cuda.sh
  
  source 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 -c4 --gpus-per-node=4 -A def-svassili
  #SBATCH --mem-per-cpu=4000 --time=1:0:0
  # Usage: sbatch submit.cuda.sh
  
  source 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
  
  echo ${SLURM_NODELIST} running on ${SLURM_CPUS_PER_TASK} cores
  cat /proc/cpuinfo | grep "model name" | uniq
  python openmm_input.py