ID=21, GROMACS.mpi

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

  #!/bin/bash
  #SBATCH --mem-per-cpu=4000 --time=10:0:0 -c1 --ntasks=128 --nodes=2  -A def-svassili
  
  export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"
  module load StdEnv/2020  gcc/9.3.0   openmpi/4.0.3 gromacs/2021.4
  srun gmx_mpi mdrun -s topol.tpr -cpi state.cpi
  

• Benchmark submission script:

  #!/bin/bash
  #SBATCH --mem-per-cpu=4000 --time=10:0:0 -c1 --ntasks=128 --nodes=2  -A def-svassili
  
  export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"
  module load StdEnv/2020  gcc/9.3.0   openmpi/4.0.3 gromacs/2021.4
  srun gmx_mpi mdrun -s topol.tpr -cpi state.cpi
   
  grep Brand md.log
  grep "The number of OpenMP threads" md.log
  grep "MPI pro" md.log
  echo ntasks=$SLURM_TASKS_PER_NODE
  grep Performance: md.log