Hi,
How do I enable the output of the "ewald error estimate" along with ntpr
info in amber11's pmemd.cuda
I am used to seeing it along with system info in the mdout files I get with
pmemd from the amber10 package, but I don't see it with amber11's
pmemd.cuda.
I am seeing a very big increase in performance by setting nfft(1-3) to 64.
My box size is ~160 angstroms, so I am wondering if I can get away with the
large grid size associated with using nfft=64. My benchmark runs are
finishing ~10% faster with nfft=64 vs. nfft=128, and setting these values
rather than letting pmemd set them gets me ~80-100% performance increase.
Any advice on assessing whether or not using nfft=64 or 128 values are
acceptable will be greatly appreciated.
Thanks very much!
Paul
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jun 01 2010 - 16:00:03 PDT
