ID=22, GROMACS.cuda

• Module/Version: gromacs/2021.4
• Toolchain/Version: gofbc/2020a
• CPU instruction set: avx2
• Example job submission script:

  #!/bin/bash
  #SBATCH --mem-per-cpu=2000 --time=1:0:0 -c1 --ntasks=1 --gpus-per-node=1 -A def-svassili
  
  export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"
  module load StdEnv/2020  gcc/9.3.0  cuda/11.4  openmpi/4.0.3 gromacs/2021.4
  gmx mdrun -s topol.tpr -cpi state.cpi
  

• Benchmark submission script:

  #!/bin/bash
  #SBATCH --mem-per-cpu=2000 --time=1:0:0 -c1 --ntasks=1 --gpus-per-node=1 -A def-svassili
  
  export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"
  module load StdEnv/2020  gcc/9.3.0  cuda/11.4  openmpi/4.0.3 gromacs/2021.4
  gmx mdrun -s topol.tpr -cpi state.cpi
  
  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