Re: [AMBER-Developers] [ Re: [AMBER] Serial Version of libFpbsa.a]

From: Mengjuei Hsieh <>
Date: Wed, 21 Sep 2011 16:01:27 -0700

On Sun, Sep 18, 2011 at 05:43:39AM -0400, Jason Swails wrote:
> However, for sander it's a bit more complicated. libFpbsa.a must be built
> in serial first, and there's no convenient way (that I know of) to remove
> the parallel token from the FPPFLAGS before building libFpbsa.a. If this
> requirement really still exists, then I don't see a way of enabling "make
> parallel" in sander before "make serial" without creating a second copy of
> the pbsa Makefile that uses a new FPPFLAGS token that doesn't have the -DMPI
> included. But then this is another Makefile that the PBSA folks would have
> to track...
> However, when I just built libFpbsa.a with the parallel FPPFLAGS and mpif90,
> it built just fine and the resulting sander passed the tests. Can the PBSA
> folks comment on whether this should be allowed now?

Yes, libFpbsa.a is a little bit more complicated. I tryied to make it
through with parallel FPPFLAGS, but I forget where was I at this moment.
So let me go back to finish it and do some test, and then I should be
able to tell you the answer, soon.

Mengjuei Hsieh, Molecular Bio & Biochem, University of California Irvine
AMBER-Developers mailing list
Received on Wed Sep 21 2011 - 16:30:02 PDT
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