Re: AMBER: pmemd + pgi 5.1 + ntr = 1

From: Peter Varnai <>
Date: Thu, 24 Feb 2005 22:59:16 +0000 (GMT)

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

> this more, but in the meantime I might suggest trying a pathscale evaluation
> copy ( It is known to produce faster code. I will have a

would you have a config.h for pathscale?

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Received on Thu Feb 24 2005 - 23:53:00 PST
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