AMBER Archive (2008)

Subject: Re: AMBER: Dose AMBER 10 pmemd support openmpi?

From: David A. Case (case_at_scripps.edu)
Date: Wed Apr 30 2008 - 10:22:48 CDT

On Wed, Apr 30, 2008, Hu, Shaowen (JSC-SK)[USRA] wrote:
>
> I heard that AMBER 10 pmemd will support openmpi. Is this correct?

I use pmemd 10 with openmpi on our inifiniband cluster, because that is the
MPI version that came pre-configured from the vendor. You have to tweak the
config.h file a bit. But I can post what I did, or we might get a patch
out to update the configure script itself.

Basically, there is no incompatibility, just (right now) a bit of a hassle.
I've runs hundreds of nsec of simulations with openmpi without seeing any
problems.

...regards...dac

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