MOLECULAR DYNAMICS PERFORMANCE GUIDE - Digital Research Alliance of CANADA

BENCHMARK DETAILS

ID=10

  • Dataset: 6n4o
  • Software: PMEMD.mpi (amber/20.9-20.15-gomkl-2020a-avx512)
  • Resource: 20 tasks, 1 cores, nodes, 0 GPUs, no NVLink
  • CPU: Xeon Gold 6248 (Cascade Lake), 2.5 GHz
  • GPU: None
  • Simulation speed: 1.5232 ns/day
  • Efficiency: 76.5 %
  • Site: Siku
  • Date: Nov. 30, 2021, 6:45 p.m.
  • Submission script:

  • Notes:

  • 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,
    /