[gmx-developers] dispersion correction: int overflow?
paul.bauer.q at gmail.com
Fri Feb 21 16:04:23 CET 2020
I did this already and uploaded the fix, issue 3391
On 2020-02-21 16:02, hess at kth.se wrote:
> Could you file an issue on redmine, copying this text?
> I would do it, but are not behind my computer now.
> On Feb 21, 2020 15:41, Bert de Groot <bgroot at gwdg.de> wrote:
> 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
> 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.
> 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
Paul Bauer, PhD
GROMACS Release Manager
KTH Stockholm, SciLifeLab
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