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<div class="moz-cite-prefix">I did this already and uploaded the
fix, issue 3391</div>
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<div class="moz-cite-prefix">/Paul<br>
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<div class="moz-cite-prefix">On 2020-02-21 16:02, <a class="moz-txt-link-abbreviated" href="mailto:hess@kth.se">hess@kth.se</a> wrote:<br>
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cite="mid:e20f6a83-e856-436c-96a4-c397a7869cd2@email.android.com">
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<div dir="auto">Hi,
<div dir="auto"><br>
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<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>
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<div dir="auto">Cheers</div>
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<div dir="auto">Berk</div>
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<div class="gmail_extra"><br>
<div class="gmail_quote">On Feb 21, 2020 15:41, Bert de Groot
<a class="moz-txt-link-rfc2396E" href="mailto:bgroot@gwdg.de"><bgroot@gwdg.de></a> 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"
moz-do-not-send="true">http://www.mpibpc.mpg.de/groups/de_groot</a></div>
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<pre class="moz-signature" cols="72">--
Paul Bauer, PhD
GROMACS Release Manager
KTH Stockholm, SciLifeLab
0046737308594</pre>
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