ID=24, SANDER.QUICK.cuda

• Module/Version: ambertools/21
• Toolchain/Version: gofbc/2020.1.403.114.
• CPU instruction set: avx2
• Example job submission script:

  #!/bin/bash
  #SBATCH --ntasks=1 --cpus-per-task=1  --gpus=1
  #SBATCH --mem-per-cpu=4000 --time=1:00:00
  
  ml StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 ambertools/21 
  source $EBROOTAMBERTOOLS/amber.sh 
  
  sander.quick.cuda -O -i input.in -p complex.prmtop -c coor.rst

• Benchmark submission script:

    
  #!/bin/bash
  #SBATCH --ntasks=1 --cpus-per-task=1 --gpus=1
  #SBATCH --mem-per-cpu=4000 --time=1:00:00
  
  DATADIR=/home/svassili/scratch/sander-quick
  
  ml StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 ambertools/21 
  source $EBROOTAMBERTOOLS/amber.sh 
  
  sander.quick.cuda -O -i $DATADIR/B3LYP.in -p $DATADIR/complex_solv_PNP.prmtop -c $DATADIR/mini-QMMM_4.rst -ref $DATADIR/mini-QMMM_4.rst