Re: [AMBER-Developers] near-final testing

From: Jason Swails <>
Date: Tue, 13 Apr 2010 11:39:54 -0400

On Tue, Apr 13, 2010 at 11:31 AM, case <> wrote:
> On Tue, Apr 13, 2010, Jason Swails wrote:
>> >
>> > 2. Jason: For Mac OSX10.6, gnu 4.43:  what is the nature of the failure
>> > in parallel sander.RISM.MPI?  What is your stack size (that causes the
>> > parallel pmemd.MPI jobs to fail)?  What do you mean by "memory overlap"?
>> The errors I was getting are the same as the ones I reported for the
>> Ubuntu build on the wiki (I posted sample error messages there for
>> both the RISM and pmemd errors).  I'm beginning to think it may be a
>> gnu 4.4-related problem (since that is the only commonality that my
>> systems share, even though they are different 4.4's).
> Is it possibly an MPI problem?  What version of MPI are you using on the MAC
> (I see mpich2 on ubuntu).  Have you ever tried openmpi using the configure
> script we provide?
> If it is a compiler problem, this is a major stumbling block, since 4.4.x
> is the current released compiler, and is found all over the place.  Users
> can mostly live without running parallel RISM, but the pmemd errors are in
> bog-simple calculations that everyone will want to run.  I'll see if I can try
> some tests myself.

You're right, it could be the MPI -- both are MPICH2 (same version).
I'll download the OpenMPI and use the amber configure script.

> ...thanks...dave
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> AMBER-Developers mailing list

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
AMBER-Developers mailing list
Received on Tue Apr 13 2010 - 09:00:05 PDT
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