RE: [AMBER-Developers] Issues with MPICH-1.2.1p1

From: Ross Walker <>
Date: Tue, 13 Apr 2010 21:23:12 -0700

> Yeah, I understand your concerns; so are you leaning toward an
> additional
> MPI define, such that for mpich2, one would have -DMPI -DMPI2 in
> config.h?
> Seems the easiest thing to do to me, and least disruptive. So if this
> is
> really only needed for a GB finalization step, it is no big deal
> indeed.

This would be my preference. Then we just use MPI_IN_PLACE when -DMPI2 is
defined - this could be used elsewhere in the code as well when sendbuf and
recbuf are different. Same goes for Sander.

However, I am not sure the best way to automate this in the main configure
script which is what I am hoping some people here can comment on. Do we just
want a grep for 'mpich2' - can anyone thing of a better / more generic way
to do this - that would work for mvapich2 for example etc etc.

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
| | |

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Received on Tue Apr 13 2010 - 21:30:03 PDT
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