Re: [AMBER-Developers] need suggestions about Amber12 build/test procedure

From: Daniel Roe <>
Date: Wed, 15 Feb 2012 10:04:42 -0500


On Tue, Feb 14, 2012 at 1:40 PM, David A Case <> wrote:
> [To do: Dan and I need to figure out how to install and test things when
> the -openmp option is passed to configure.]

I recently created a new build target, 'openmp' for use when '-openmp'
is passed to configure. Right now this valid for AmberTools only and
just builds cpptraj and NAB. As far as I know the only parts of Amber
that use openMP are:

nab (via sff)
sander (via sqm)

so the only thing missing from the 'openmp' build is sqm/sander. So
sqm could be added to the openmp AmberTools/src/Makefile rule and an
openmp build target could be added to src/Makefile for sander, then
INSTALLTYPE could be set to 'openmp' in config.h and a top-level 'make
install' from $AMBERHOME would take care of everything.

Similarly for tests a 'test.openmp' target can be created that only
tests the openmp-dependent parts of the code (, test.cpptraj,
test.sqm etc) and ensures that DO_PARALLEL is not set.


Daniel R. Roe, PhD
Postdoctoral Associate
BioMaPS Institute, Rutgers University
610 Taylor Road
Piscataway, NJ   08854
AMBER-Developers mailing list
Received on Wed Feb 15 2012 - 07:30:02 PST
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