Hi,
I have a strange issue with the GPU variant of pmemd and seemingly
overlong runtimes. I have benchmarked a 30000 atoms sytems which is
reported to make about 32 ns/day. But the wall clock time just doesn't
match with that. After running with different nstlim I realized that
the setup time is constant at 240 s and top shows me that the CPU only
gets busy after that time (not sure what the GPU does if it does
anything).
What could be the cause of this behaviour? The card is a Quadro M4000,
pmemd16 compiled with gcc4.9.2/cuda 7.5.17, driver is currently 370.28
but I have also tried the current long term version.
Many thanks,
Hannes.
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Received on Wed Sep 21 2016 - 11:30:02 PDT
