ID=40, NAMD3.cuda

• Module/Version: binary_pack/3.0
• Toolchain/Version: -/-
• CPU instruction set: -
• Example job submission script:

  #!/bin/bash
  #SBATCH -c1 --gpus-per-node=v100:1 
  #SBATCH --mem-per-cpu=2000 --time=1:0:0
  
  INPUT=namd3_input.in 
  NAMDHOME=\$HOME/NAMD_3.0_Linux-x86_64-multicore-CUDA
  
  $NAMDHOME/namd3 +p${SLURM_CPUS_PER_TASK} +idlepoll ${INPUT}

• Benchmark submission script:

    
  #!/bin/bash
  
  if [ $# -ne 1 ] 
  then
  	echo 'Usage: bash submit.namd3.cuda.sh '
  	exit 1
  fi
  
  sbatch << EOF
  #!/bin/bash
  #SBATCH -c${1} --gpus-per-node=v100:${1} 
  #SBATCH --mem-per-cpu=2000 --time=1:0:0
  
  INPUT=namd3_input.in 
  NAMDHOME=\$HOME/NAMD_3.0_Linux-x86_64-multicore-CUDA
  
  nvidia-smi -L 
  
  \$NAMDHOME/namd3 +p\${SLURM_CPUS_PER_TASK} +idlepoll \${INPUT} 
  
  cat /proc/cpuinfo | grep "model name" | uniq
  grep  TIMING: slurm*.out | awk '{printf "Performance %f %s ",\$9,\$10}'
  echo -n $1 "GPUs, " 
  hostname -s
  
  EOF