[gmx-developers] dispersion correction: int overflow?

[Paul bauer]

I did this already and uploaded the fix, issue 3391

/Paul

On 2020-02-21 16:02, hess at kth.se wrote:
> Hi,
>
> Could you file an issue on redmine, copying this text?
> I would do it, but are not behind my computer now.
>
> Cheers
>
> Berk
>
> On Feb 21, 2020 15:41, Bert de Groot <bgroot at gwdg.de> wrote:
>
>     Hi,
>
>     I noticed the following mdrun (version 2020) warning in a run with
>     dispersion corrections switched on (dispcorr = EnerPres):
>
>     WARNING: There are no atom pairs for dispersion correction
>
>     accordingly, the Disper. corr. contribution is 0.00000e+00 in that
>     simulation.
>
>     In contrast, the same tpr does not trigger this warning with
>     gromacs2018 or 2019, and the expected  Disper. corr. contribution
>     is found in the output (for this particular run -8.67338e+03 at
>     step 0).
>
>     A comparison between the 2019 and 2020 versions suggests this to
>     be connected with the variables npair, npair_ij, iCount and jCount
>     in dispersioncorrection.cpp having switched from int64_t in 2019
>     to int in version 2020. Indeed, monitoring these variables showed
>     these to turn negative, suggesting an int overflow. Switching
>     these variables back to int64_t as in the attached
>     dispersioncorrection.cpp gives back the expected, non-zero
>     dispersion correction.
>
>     best,
>
>     Bert
>
>     ______________________________________
>     Prof. Bert de Groot, Ph.D.
>
>     Max Planck Institute for Biophysical Chemistry
>     Computational biomolecular dynamics group
>     Am Fassberg 11
>     37077 Goettingen, Germany
>     tel: +49-551-2012308, fax: +49-551-2012302
>     http://www.mpibpc.mpg.de/groups/de_groot
>
>
>

-- 
Paul Bauer, PhD
GROMACS Release Manager
KTH Stockholm, SciLifeLab
0046737308594

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