ID=19, GROMACS.mpi

• Module/Version: gromacs/2021.2
• Toolchain/Version: gomkl/2020.a
• CPU instruction set: avx512
• Example job submission script:

  #!/bin/bash
  #SBATCH --mem-per-cpu=4000 --time=10:0:0 -c1 --ntasks=80 --nodes=2
  
  export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"
  module load StdEnv/2020  gcc/9.3.0   openmpi/4.0.3 gromacs/2021.2
  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=80 --nodes=2
  
  export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"
  module load StdEnv/2020  gcc/9.3.0   openmpi/4.0.3 gromacs/2021.2
  srun gmx_mpi mdrun -s topol.tpr -cpi state.cpi