ID=31, SANDER.QUICK.cuda.MPI

• Module/Version: ambertools/23
• Toolchain/Version: gofbc/2020.1.403.114
• CPU instruction set: avx2
• Example job submission script:

  #!/bin/bash
  #SBATCH -A def-svassili
  #SBATCH --ntasks=2 --cpus-per-task=1 
  #SBATCH --gpus-per-task=v100l:1 
  #SBATCH --mem-per-cpu=4000 --time=02:00:00
  
  module purge
  module load StdEnv/2020  gcc/9.3.0  cuda/11.4  openmpi/4.0.3 ambertools/23
  
  srun sander.quick.cuda.MPI -O -i B3LYP.in -p complex_solv_PNP.prmtop -c mini-QMMM_4.rst -ref mini-QMMM_4.rst

• Benchmark submission script:

    
  #!/bin/bash
  #SBATCH -A def-svassili
  #SBATCH --ntasks=2 --cpus-per-task=1 
  #SBATCH --gpus-per-task=v100l:1 
  #SBATCH --mem-per-cpu=4000 --time=02:00:00
  
  module purge
  module load StdEnv/2020  gcc/9.3.0  cuda/11.4  openmpi/4.0.3 ambertools/23
  
  srun sander.quick.cuda.MPI -O -i B3LYP.in -p complex_solv_PNP.prmtop -c mini-QMMM_4.rst -ref mini-QMMM_4.rst