Re: AMBER: Amber9 parallel compilation openmpi issues

From: David A. Case <>
Date: Wed, 25 Jul 2007 09:09:18 -0700

On Wed, Jul 25, 2007, Benjamin Juhl wrote:
> from the below output, i'd guess that /usr/local/openmpi-1.2.3/ is the
> directory with the openmpi sourcecode, but it seems to have been
> installed to a different location (probably just /usr/local/). As mpif90
> --showme worked, you can try "which mpif90" in order to see where your
> mpif90 is located (my guess is /usr/local/bin). Use those mpi wrappers
> to manualy replace the compilers in your config.h for parallel amber. We
> just did that and it worked fine with openmpi-1.2.2 (though we used
> pathscale compilers). For reference i attached a config.h file that
> worked for us, so you can see where you might want to put in the wrappers.

This is good advice. Just a note as to why this is happening: the openmpi
group changed the way they configure things after amber9 was released, in a
way that was incompatible with what we had developed. The next release should
"just work" again. I've had lots of trouble building openmpi with things other
than the Intel compilers, and haven't had time to post a patch to the amber9
configure script. If someone else wants to do this, that would be very


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Received on Sun Jul 29 2007 - 06:07:12 PDT
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