ID=32, GROMACS.cuda

• Module/Version: gromacs/2023.2
• Toolchain/Version: gofbfc/2020.1.403.114
• CPU instruction set: avx2
• Example job submission script:

  #!/bin/bash
  #SBATCH  --mem-per-cpu 2000 --time 1:0:0   
  #SBATCH -c 12 --gpus-per-node 1  
  
  td=$SLURM_TMPDIR
  wd=$SLURM_SUBMIT_DIR
  cp topol.tpr $td && cd $td
  
  module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs/2023.2
  
  gmx mdrun -ntomp ${SLURM_CPUS_PER_TASK:-1} \
  -nb gpu -pme gpu -update gpu -bonded cpu -s topol.tpr
  
  cp md.log $wd

• Benchmark submission script:

    
  #!/bin/bash
  #SBATCH  --mem-per-cpu 2000 --time 1:0:0   
  #SBATCH -c 12 --gpus-per-node 1  
  
  td=$SLURM_TMPDIR
  wd=$SLURM_SUBMIT_DIR
  
  cp topol.tpr $td && cd $td
  
  #module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs/2022.3
  module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs/2023.2
  
  gmx mdrun -ntomp ${SLURM_CPUS_PER_TASK:-1} \
  -nb gpu -pme gpu -update gpu -bonded cpu -s topol.tpr
  
  # Print CPU info and timing into SLURM log
  grep Brand md.log
  grep -A1 "Number of GPUs detected:" md.log | tail -n1
  grep "The number of OpenMP threads" md.log
  grep Performance: md.log
  cp md.log $wd