[AMBER] Geforce GTX 1080Ti testing on Amber18/CUDA 9.2

From: Nikolay N. Kuzmich <nnkuzmich.gmail.com>
Date: Fri, 29 Jun 2018 14:58:17 +0300

Dear Amber users and developers,

I would like to ask you if the GPU testing should be considered successful
or not.

The purchased GPU was tested on 3 systems - 26, 600 and 1600 thousand atoms.
The NPT runs (pmemd.cuda) after heating with the same seed were performed
3 times for each system.
For each system the numerical results in the mdout files were identical,
but in one case the simulation of the biggest system stopped after 3 steps
with message
"cudaMemcpy GpuBuffer::Download failed an illegal memory access was
encountered".
The message
"Note: The following floating-point exceptions are signalling:
IEEE_UNDERFLOW_FLAG IEEE_DENORMAL" also occured every time.
The NPT/pmemd.cuda simulations followed NVT heating and NPT initial
equilibration with pmemd.MPI.
The mdin file:

Equil_density_NPT
 &cntrl
  imin = 0, irest = 1, ntx = 5,
  ntb = 2, pres0 = 1.0, ntp = 1,
  taup = 0.1, ig=200000,
  cut = 9.0, ntr = 1,
  ntc = 2, ntf = 2,
  tempi = 300.0, temp0 = 300.0,
  ntt = 3, gamma_ln=1.0, nscm=5000,
  nstlim = 600000, dt = 0.002,
  ntpr = 1000, ntwx = 1000, ntwr = 10000,
  ioutfm=1, iwrap=1,
  restraintmask='!:WAT & !.H= & !:NA',
  restraint_wt=100.0,
/

[nstlim number actually varied for each system].

Kind regards,
Nick
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Received on Fri Jun 29 2018 - 05:00:03 PDT
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