[gmx-users] Testing (was: Tyrosine problems again)

Roland Schulz roland at utk.edu
Fri Aug 1 21:17:25 CEST 2008

On Fri, Aug 1, 2008 at 4:47 AM, David van der Spoel <spoel at xray.bmc.uu.se>wrote:

> chris.neale at utoronto.ca wrote:
>> Roll back to gcc 3.x.
>> There is information available that says something like "don't use gcc
>> 4.x, it is broken", but I stand by my previous comments that it is
>> unfortunate that it is up to the end user to search the gromacs archives to
>> find this out, not withstanding that it is a gcc-based problem.
>> In my opinion, you're fortunate to have found this out and there are
>> probably *lots* of people running gcc 4.x installations of gromacs right
>> now.
> We discussed including the test set with the distribution, which would
> simplify the procedure, but decided against it, because the distribution
> would become a lot bigger.
> Maybe we should reconsider this?

I think we also need some larger tests with few hundred thousands up to a
few million atoms. Because I had several issues in the last weeks that mdrun
binaries with different compilers were all working fine with smaller systems
but gave total different results (became unstable) with some compiler (I had
problems with: gcc 4.2.0 with barcelona patches, pgi, IBM xlc, it worked
with gcc 4.2.4 and pathscale). Without common tests for these larger systems
it is hard to report these problems.


Center for Molecular Biophysics ORNL/UT cmb.ornl.gov
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