MOLECULAR DYNAMICS PERFORMANCE GUIDE - Digital Research Alliance of CANADA

SOFTWARE DETAILS

ID=30, SANDER.QUICK.cuda

  • 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 --nodes=1 --ntasks=1
    #SBATCH --cpus-per-task=1
    #SBATCH --mem-per-cpu=4000
    #SBATCH --gpus-per-task=v100l:1
    #SBATCH --time=2:0:0
    


    module purge
    module load StdEnv/2020  gcc/9.3.0  cuda/11.4  openmpi/4.0.3 ambertools/23
    


    sander.quick.cuda -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 --nodes=1 --ntasks=1
    #SBATCH --cpus-per-task=8
    #SBATCH --mem-per-cpu=4000
    #SBATCH --gpus-per-task=v100l:1
    #SBATCH --time=2:0:0
    


    module purge
    module load StdEnv/2020  gcc/9.3.0  cuda/11.4  openmpi/4.0.3 ambertools/23
    


    sander.quick.cuda -O -i B3LYP.in -p complex_solv_PNP.prmtop -c mini-QMMM_4.rst -ref mini-QMMM_4.rst