ID=45

• Dataset: 6n4o
• Software: PMEMD.cuda (amber/20.12-20.15-gofbc-2020.1.403.114-avx2)
• Resource: 1 tasks, 1 cores, nodes, 1 GPUs, with NVLink
• CPU: EPYC 7413 (Milan), 2.65 GHz
• GPU: NVIDIA-A100-SXM4-40GB, 12 cores/GPU
• Simulation speed: 68.9729 ns/day
• Efficiency: 100.0 %
• Site: Narval
• Date: Nov. 30, 2021, 6:41 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,
   /