AMBER Archive (2005)

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

From: Peter Varnai (pv232_at_cam.ac.uk)
Date: Thu Feb 24 2005 - 16:59:16 CST

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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu