On Wed, Mar 24, 2010 at 5:56 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> 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.
>
Do you mean realistic in terms of what users should do, or realistic in
terms of what users will probably do? I think that the fact that it works
with the gfortran compilers means there is nothing 'wrong' with the test
cases themselves, and indeed they cover a situation (placing beads on top of
one another) that users will most likely encounter. If all else fails I
suppose changing the test case will have to do as a solution, but meanwhile
I will look into the code here and see if I can't find out what the real
difference between compilers is here and if there is a solution.
Out of curiosity does anyone know if this neb/vlimit stuff happens with the
intel 11 compilers?
-Dan
> > > 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
> Ross
>
> /\
> \/
> |\oss Walker
>
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
>
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--
-------------------------
Daniel R. Roe
Postdoctoral Associate
SAS - Chemistry & Chemical Biology
610 Taylor Road
Piscataway, NJ 08854
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Received on Wed Mar 24 2010 - 16:30:03 PDT
