ID=12

• Dataset: 6n4o
• Software: PMEMD.mpi (amber/20.9-20.15-gomkl-2020a-avx512)
• Resource: 80 tasks, 1 cores, nodes, 0 GPUs, no NVLink
• CPU: Xeon Gold 6248 (Cascade Lake), 2.5 GHz
• GPU: None
• Simulation speed: 4.43775 ns/day
• Efficiency: 55.7 %
• Site: Siku
• Date: Dec. 4, 2021, 11:58 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,
   /