Re: [AMBER-Developers] Parallel Test Failures

From: Mark Williamson <>
Date: Sun, 21 Mar 2010 15:05:08 -0700

Daniel Roe wrote:
> Just wanted to point out some (mostly innocuous) parallel test failures I'm
> currently getting.
> Parallel Build Details:
> CVS as of 2010-03-20 11:23 AM EST
> ./configure -mpi gnu
> mpich2 1.2.1
> gcc (GCC) 4.1.2 20080704 (Red Hat 4.1.2-46)
> GNU Fortran (GCC) 4.1.2 20080704 (Red Hat 4.1.2-46)
> Most of the errors seem output format-related - it seems that particularly
> EAMBER is being printed now where it wasn't before.

Hi Dan,

I've resolved this one:

revision 10.57
date: 2010/03/21 08:33:10; author: mjw; state: Exp; lines: +1 -1
MJW: Fix spurious appearances of EAMBER in mdout files with gfortran
compiles. This was being triggered by a tiny value (E-324) of
pot%constraint which in turn had been caused by an uninitialized value
of enoe on slave nodes. This was not seen with ifort and a last minute
change in my ene array fix actually brought this one to light. Apologies
for letting this one slip through.

Thanks for the heads up.

Mark Williamson, Post Doc
Walker Molecular Dynamics Group
Room 395E
San Diego Supercomputer Center
9500 Gilman Drive
La Jolla, CA 92093-0505
Email:  mjw at
Office: 858-246-0827
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Received on Sun Mar 21 2010 - 15:30:02 PDT
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