ID=38, GROMACS.cuda.mpi

• Module/Version: gromacs/2024.1
• Toolchain/Version: gofbfc/2023a
• CPU instruction set: avx512
• Example job submission script:

  #!/bin/bash
  #SBATCH --gres=gpu:h100:1 --mem=1000 -c12 --time=0:30:0 
  
  ml StdEnv/2023  gcc/12.3  openmpi/4.1.5  cuda/12.2 gromacs/2024.1
  
  srun gmx mdrun -ntomp ${SLURM_CPUS_PER_TASK:-1} \
  -nb gpu -pme gpu -update gpu -bonded cpu -s topol.tpr

• Benchmark submission script:

    
  #!/bin/bash
  #SBATCH --gres=gpu:h100:1 --mem=1000 -c12 --time=0:30:0 
  
  ml StdEnv/2023  gcc/12.3  openmpi/4.1.5  cuda/12.2 gromacs/2024.1
  
  srun gmx mdrun -ntomp ${SLURM_CPUS_PER_TASK:-1} \
  -nb gpu -pme gpu -update gpu -bonded cpu -s topol.tpr