MOLECULAR DYNAMICS PERFORMANCE GUIDE - Digital Research Alliance of CANADA

BENCHMARK DETAILS

ID=15

  • Dataset: 6n4o
  • Software: PMEMD.mpi (amber/20.9-20.15-gomkl-2020a-avx2)
  • Resource: 160 tasks, 1 cores, nodes, 0 GPUs, with NVLink
  • CPU: EPYC 7532 (Rome), 2.4 GHz
  • GPU: None
  • Simulation speed: 7.81853 ns/day
  • Efficiency: 51.8 %
  • Site: Narval
  • Date: Dec. 27, 2021, 2:43 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,
    /