Re: [AMBER-Developers] Automated Build System

From: Jason Swails <>
Date: Wed, 26 Oct 2011 23:43:56 -0400

On Wed, Oct 26, 2011 at 10:41 PM, <> wrote:

> Well, I would be off to a flying start on that prize--I pushed up some
> mdgx commits and they're NOT AT ALL compatible with the serial build. Mea
> cupla. Once you get to a parallel build, mdgx is almost compatible--there
> was a change to PtrajMask.h (formerly ptrajmask.h) but that'll get fixed
> in my next commit. Serial compilation has been a mess because I have a
> lot of stuff that should be roped off with #ifdef MPI statements but am
> just now finding out about (obviously haven't tried a serial build in
> awhile).

Indeed, when trying to build on OS X 10.6 with GCC 4.4 just now, I hit a
wall at mdgx. The first problem was that Intel compiler-specific flags were
hard-coded into the COPTFLAGS definition in the mdgx Makefile. Is there a
reason you opted against just using the COPTFLAGS defined in config.h (and
just add to them in configure if need be)?

Even after I removed those I saw the issues you were talking about, and it
won't get very far in the serial build. Do you think we should disable mdgx
by default in the configure script until these build issues get sorted out?
It will probably help the Automated Build System do its job whilst you work
out the kinks in your code.

All the best,

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER-Developers mailing list
Received on Wed Oct 26 2011 - 21:00:02 PDT
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