Thanks Dr. Duke and Dr. Case.
Looking forward to your post or patch.
Best,
Shaowen
-----Original Message-----
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf
Of Robert Duke
Sent: Wednesday, April 30, 2008 10:41 AM
To: amber.scripps.edu
Subject: Re: AMBER: Dose AMBER 10 pmemd support openmpi?
I think that when infiniband is shipping with an openmpi implementation,
there is more incentive to support it. Perhaps Dave can include what he
has as a starting point, or make it available on the web site. So far I
have only had access to infiniband with mvapich myself, and have not had
a lot of motivation to support yet another gigabit ethernet
implementation, given that we have lam, mpich, mpich2. I do think it is
probably a simple tweak though.
Regards - Bob
----- Original Message -----
From: "David A. Case" <case.scripps.edu>
To: <amber.scripps.edu>
Sent: Wednesday, April 30, 2008 11:22 AM
Subject: Re: AMBER: Dose AMBER 10 pmemd support openmpi?
> 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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Received on Sun May 04 2008 - 06:07:11 PDT
