Jason,
Thanks for the prompt reply. I agree with you that the cut off is very
large. The only reason I'm using that cut off is because in the literature,
that is the typical cut off for my type of system and so I tried that
first.
The latest bugfix for Amber12 we have is 26.
I am using the Penn State Lion-GA cluster with only one GPU for now
using pmemd.cuda_SPFP.MPI. The Lion-GA cluster GPUs I believe are Nvidia
Tesla M2090. Should I be using a different command if I'm only running in
one GPU? Or simply use more GPUs?
Thanks in advance for your help,
Sasha Perkins
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Received on Sat Nov 10 2012 - 08:00:02 PST
