RE: [AMBER-Developers] Current parallel test failures in the tree

From: Ross Walker <>
Date: Wed, 24 Mar 2010 14:56:20 -0700

> > possible FAILURE: check neb_gb_partial_01.out.dif
> > /home/rcw/cvs_checkouts/amber11/test/neb-testcases/neb_gb_partial
> >> vlimit exceeded for step 1; vmax = **********
> > etc
> > etc

> Did you get my email (cc'd to Dan and Carlos) about these ones
> specifically? I concluded that it was a compiler bug; (ifort 10.1.018).
> What version of ifort did you use?

I don't buy this. 10.1.018 has been a version we have been recommending for
years because of it's stability. I would be surprised to find an error now.
More likely this test case has VERY bad initial structures since just
naively setting up end points and allowing an interpolation will lead to
vlimit errors in NEB. Chances are there is a division by a very small number
occurring here, due to the images being on top of each other, and some
compilers are more sensitive to rounding this to zero than others. It would
probably be better if an actual restart from an equilibrated set of
coordinates was used as the test case, this would likely give a more
reliable regression test. I'm cc'ing this email to Christina who I hope can
put together a more realistic test case.

> > The ti_decomp_1 also has issues:
> > possible FAILURE: check ti_decomp_1.out.dif
> > /home/rcw/cvs_checkouts/amber11/test/ti_decomp

> > This is way beyond rounding errors, even with having values printed
> to way
> > too much precision for a test case in the output. Who is responsible
> for
> > ti_decomp these days? They should probably look at this ASAP.
> I think this fail has been present for a long while and was discussed
> before on here the other week; Dave has cc'd Holger about it.

We need volunteers to fix this ASAP hence why I posted it.

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
| | |

Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.

AMBER-Developers mailing list
Received on Wed Mar 24 2010 - 15:00:04 PDT
Custom Search