ID=5

• Dataset: 6n4o
• Software: NAMD2.cuda (namd-multicore/2.14-iimklc-2020a-avx512)
• Resource: 1 tasks, 30 cores, nodes, 3 GPUs, no NVLink
• CPU: Xeon Gold 6148 (Skylake), 2.4 GHz
• GPU: Tesla-V100-PCIE-32GB, 10 cores/GPU
• Simulation speed: 9.89719 ns/day
• Efficiency: 53.5 %
• Site: Siku
• Date: Feb. 1, 2022, 3:49 p.m.
• Submission script:

  #!/bin/bash
  #SBATCH -c20 --gres=gpu:v100:2 --partition=all_gpus
  #SBATCH --mem-per-cpu=2000 --time=1:0:0
  # Usage: sbatch $0 number_of_steps
  INPFILE=namd.in
  
  STEPS=$1
  TMPFILE=tf_${SLURM_CPUS_PER_TASK}
  cp $INPFILE run.in
  echo numsteps $1 >> run.in
  module load StdEnv/2020 intel/2020.1.217 cuda/11.0 namd-multicore/2.14
  
  echo ${SLURM_NODELIST} running on ${SLURM_CPUS_PER_TASK} cores
  cat /proc/cpuinfo | grep "model name" | uniq
  
  namd2 +p${SLURM_CPUS_PER_TASK} +idlepoll run.in > $TMPFILE
  namd2 +p${SLURM_CPUS_PER_TASK} +idlepoll run.in > $TMPFILE
  
  # Print average. 
  echo -n "ns/day:"
  grep CPUTime $TMPFILE  | cut -f5 -d " " | awk  -v steps=$STEPS  '{ total += $1; count++ } END { print count*3.6*2.4*steps*0.01/total}'

• Notes:

• Simulation input file:

  # Amber/(t,s,x)leap generated parm and crd file  
  parmfile       prmtop.parm7  
  ambercoor      inpcrd.rst7
  # Input 
  bincoordinates  equilibration.coor
  binvelocities   equilibration.vel
  extendedsystem  equilibration.xsc
  # Output 
  restartfreq         10000      
  dcdfreq             10000 
  outputEnergies      10000
  outputPressure      10000 
  outputname          equilibration
  # Number of steps
  # numsteps 10000
  # AMBER Force Field settings
  amber on
  rigidBonds     all 
  useSettle      on 
  rigidTolerance 1.0e-8 
  cutoff         9.0 
  pairlistdist   11.0 
  switching      off 
  exclude        scaled1-4 
  readexclusions yes 
  1-4scaling     0.83333333 
  scnb           2.0 
  zeromomentum   on
  ljcorrection   on
  # Integrator Parameters 
  timestep            1.0 
  nonbondedFreq       1 
  fullElectFrequency  1 
  stepspercycle       10 
  wrapAll on
  # Temperature control
  langevin on
  langevinTemp 300
  langevinDamping 1.0
  # Pressure control
  useGroupPressure yes
  LangevinPiston on
  LangevinPistonTarget 1.0
  LangevinPistonPeriod 200
  LangevinPistonDecay 100
  LangevinPistonTemp 300
  # PME settings 
  PME                 on 
  PMEGridSizeX        144 
  PMEGridSizeY        144 
  PMEGridSizeZ        144