<div dir='auto'>Hi,<div dir="auto"><br></div><div dir="auto">Could you file an issue on redmine, copying this text?</div><div dir="auto">I would do it, but are not behind my computer now.</div><div dir="auto"><br></div><div dir="auto">Cheers</div><div dir="auto"><br></div><div dir="auto">Berk</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Feb 21, 2020 15:41, Bert de Groot <bgroot@gwdg.de> wrote:<br type="attribution" /><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>
Hi,<br />
<br />
I noticed the following mdrun (version 2020) warning in a run with
dispersion corrections switched on (dispcorr = EnerPres):<br />
<br />
WARNING: There are no atom pairs for dispersion correction<br />
<br />
accordingly, the Disper. corr. contribution is 0.00000e+00 in that
simulation.<br />
<br />
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).<br />
<br />
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.<br />
<br />
best,<br />
<br />
Bert<br />
<br />
<div>
______________________________________<br />
Prof. Bert de Groot, Ph.D.<br />
<br />
Max Planck Institute for Biophysical Chemistry<br />
Computational biomolecular dynamics group<br />
Am Fassberg 11<br />
37077 Goettingen, Germany<br />
tel: +49-551-2012308, fax: +49-551-2012302<br />
<a href="http://www.mpibpc.mpg.de/groups/de_groot">http://www.mpibpc.mpg.de/groups/de_groot</a></div>
</div>
</blockquote></div><br></div>