Dear Bob,
Thanks for the answer -
> ntr=1 should work (its in the stand pmemd test suite). There are various
well the test.pmemd does not seem to include input with ntr=1 option.
> aspects of pgi compilers + pmemd I am less certain about. I have pgi 5.2
> basically working on cray opteron boxes, but have not tested everything yet,
> and there are a lot of cray mods involved. I was actually trying to get 5.2
> running today on a linux opteron cluster, and it was a total nightmare in
> regard to being sure that pgi is getting the right libraries. Ultimately, I
Well, I compiled both sander and pmemd without any problem, all tests
passed.
> this more, but in the meantime I might suggest trying a pathscale evaluation
> copy (www.pathscale.com). It is known to produce faster code. I will have a
would you have a config.h for pathscale?
Thanks,
Peter
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Received on Thu Feb 24 2005 - 23:53:00 PST
