Oh, thanks Jason, you're right.
Alan
On 7 September 2010 18:54, Jason Swails <jason.swails.gmail.com> wrote:
> Hello,
>
> This isn't quite right. If you notice at the top of Run.LESmd, it has the
> line:
>
> if( ! $?TESTsanderLES ) set TESTsanderLES = "../../bin/sander.LES"
>
> which means that TESTsanderLES is set to ../../bin/sander.LES only if that
> environment variable is not already set. In the main test Makefile, the
> test.sander.LES.MPI sets TESTsanderLES to $(AMBERHOME)/bin/sander.LES.MPI
> before running the LES test suite. Therefore, if you run the "make
> test.parallel" command, TESTsanderLES should be set to sander.LES.MPI and
> not reset in any of the test Run.* scripts.
>
> You can verify this by looking at the resulting output files after running
> the test, and it should have information about the parallel performance of
> sander.
>
> Hope this helps,
> Jason
>
> On Tue, Sep 7, 2010 at 1:33 PM, Alan <alanwilter.gmail.com> wrote:
>
> > I was looking at $AMBERHOME/test/LES_noPME/Run.LESmd and so that
> > when DO_PARALLEL is set, we still have TESTsanderLES =
> > "../../exe/sander.LES" and not something like set TESTsanderLES =
> > "../../exe/sander.LES.MPI" so it's basically not testing the parallel
> > sander.LES.MPI.
> >
> > Is my observation right? Does it need a fix? I did:
> > ...
> > set numprocs=`echo $DO_PARALLEL | awk -f ../numprocs.awk `
> > set TESTsanderLES = "../../exe/sander.LES.MPI"
> > if ( $numprocs > 12 ) then
> > ...
> >
> > and it seemed to work.
> >
> > Alan
> > --
> > Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
> > Department of Biochemistry, University of Cambridge.
> > 80 Tennis Court Road, Cambridge CB2 1GA, UK.
> > >>http://www.bio.cam.ac.uk/~awd28 <http://www.bio.cam.ac.uk/%7Eawd28><<
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-4032
> _______________________________________________
> AMBER mailing list
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
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Received on Tue Sep 07 2010 - 11:30:03 PDT
