ID=26

• Dataset: 6n4o
• Software: PMEMD.cuda.MPI (amber/20.9-20.15-gomklc-2020a-avx512)
• Resource: 2 tasks, 1 cores, nodes, 2 GPUs, no NVLink
• CPU: Xeon Gold 6148 (Skylake), 2.4 GHz
• GPU: Tesla-V100-PCIE-32GB, 8 cores/GPU
• Simulation speed: 33.3505 ns/day
• Efficiency: 41.3 %
• Site: Siku
• Date: Nov. 30, 2021, 6:44 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,
   /