Re: AMBER: Dose AMBER 10 pmemd support openmpi?

From: David A. Case <>
Date: Wed, 30 Apr 2008 08:22:48 -0700

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


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Received on Sun May 04 2008 - 06:07:10 PDT
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