NAMD Multicore CUDA usage

From: Ravi Abrol (
Date: Fri Jun 06 2014 - 14:20:10 CDT

Dear Users,

I have a 64-core node with 4 GPUs and I am running MD on an 80K system.
Is there a good combination of CPUs+GPUs that gives best performance in
of ns/day? I want to learn from your experience.

With the following command:
namd2 +idlepoll +p16 +devices 0 eq02.conf >& eq02.log
I could get 0.4days/ns and I don't know if I can improve on it, as adding
more GPUs or CPUs
didn't help.
Also, I am not sure if I am missing any command line options that might
help with a performance boost.


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