ID=18, GROMACS.cuda

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

  #SBATCH  --ntasks=1 --gres=gpu:v100:1 --mem-per-cpu=2000
  export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"
  module load StdEnv/2020  gcc/9.3.0  cuda/11.0  openmpi/4.0.3 gromacs/2021.2
  gmx_mpi mdrun -s next.tpr -cpi state.cpi
  

• Benchmark submission script:

  #SBATCH  --ntasks=1 --gres=gpu:v100:1 --mem-per-cpu=2000
  export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}"
  module load StdEnv/2020  gcc/9.3.0  cuda/11.0  openmpi/4.0.3 gromacs/2021.2
  gmx_mpi mdrun -s next.tpr -cpi state.cpi