MOLECULAR DYNAMICS PERFORMANCE GUIDE - Digital Research Alliance of CANADA

BENCHMARK DETAILS

ID=110

  • Dataset: 6n4o
  • Software: PMEMD.mpi (amber/20.9-20.15-gomkl-2020a-avx2)
  • Resource: 128 tasks, 1 cores, nodes, 0 GPUs, with NVLink
  • CPU: EPYC 7532 (Rome), 2.4 GHz
  • GPU: None
  • Simulation speed: 6.60475 ns/day
  • Efficiency: 54.6 %
  • Site: Narval
  • Date: Dec. 27, 2021, 3:43 p.m.
  • Submission script:

    #!/bin/bash
    #SBATCH --nodes=2 --ntasks=128 -
    #SBATCH --mem-per-cpu=2000 --time=1:0:0

    INPFILE=pmemd_prod.in
    STEPS=40000
    # End of user input
    LOGFILE=production_${SLURM_JOBID}.log
    module --force purge
    ml StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20.9-20.15
    # Print resource info
    echo ${SLURM_NODELIST} running on ${SLURM_NTASKS} tasks
    cat /proc/cpuinfo | grep "model name" | uniq
    # Run simulation
    srun pmemd.MPI -O -i $INPFILE -o $LOGFILE -p prmtop.parm7 -c restart.rst7

  • Notes:

    Calculate speed:

    #!/bin/bash
    STEPS=40000
    grep "NonSetup CPU time" production_*.log > tmp
    awk -v steps=$STEPS '{ print 3.6*2.4*steps*0.01/$6 }' tmp
    rm tmp

  • Simulation input file:

    Benchmark
    &cntrl
    imin=0,irest=1,ntx=5,
    nstlim=20000,dt=0.001,
    ntc=2,ntf=2,
    cut=8.0,
    ntpr=100, ntwx=1000,
    ntb=2, ntp=1, taup=2.0,
    ntt=3, gamma_ln=2.0, temp0=300.0,
    /
    &ewald
    nfft1=128,
    nfft2=128,
    nfft3=128,
    /