[AMBER-Developers] compilation issues with RC 3/31

From: Jason Swails <jason.swails.gmail.com>
Date: Thu, 1 Apr 2010 15:55:57 -0400


I've been having a heck of a time testing out compilation and such
today, mostly arising due to indecision about what to do with
rism-mpi. I have since stopped specifying -rismmpi when building in
parallel because the tests would take about 20 to 30 minutes to
produce a "program error". Looking at the message from configure, I
found that I would have to specify another extra-library environment
variable, and -rismmpi was put under a "infrequently tested" header,
so I began to leave that out.

However, I had to remove librism.a from the lib folder after I decided
not to build rismmpi since that library housed routines requiring MPI
calls. Since I believe nab will wind up depending on this, would it
be wise to try and separate librism.MPI.a and librism.a (or something
to that effect?) In any case, getting rid of that and recompiling
fixed those errors. However, when I then went to build amber in
parallel, it died trying to build sander.RISM.MPI since the line


was still present. This is put in whenever "-mpi" is given to
configure (even if -rismmpi is not specified). Removing this
definition allowed compilation to finish. All a bit long-winded, but
my end question is: is this all reasonable? Should we not build
sander.RISM.MPI unless -rismmpi is specified? In which case, I've
attached a patch to configure that will fix this issue.


Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student

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Received on Thu Apr 01 2010 - 13:00:03 PDT
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