ID=51, OPENMM.cuda

• Module/Version: openmm/8.4.0
• Toolchain/Version: gofbc/2023.2.415.126
• CPU instruction set: avx512
• Example job submission script:

  #!/bin/bash
  #SBATCH --cpus-per-task=1 
  #SBATCH --gpus-per-node=h100:1  
  #SBATCH --mem=4000 
  #SBATCH --time=1:0:0
  
  module purge
  module load StdEnv/2023 gcc/12.3 openmpi/4.1.5 cuda/12.6 openmm/8.4.0 ambertools/25.0
  
  python openmm_input.py

• Benchmark submission script:

    
  #!/bin/bash
  #SBATCH --cpus-per-task=1 
  #SBATCH --gpus-per-node=h100:1  
  #SBATCH --mem=4000 
  #SBATCH --time=1:0:0
  
  module purge
  module load StdEnv/2023 gcc/12.3 openmpi/4.1.5 cuda/12.6 openmm/8.4.0 ambertools/25.0
  
  python openmm_input.py