<div dir="ltr">Hi Mark,<br><div><br>could you elaborate on the implications of this?<br><br></div><div>Regards,<br></div><div>Vedran<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2015-03-03 13:40 GMT+01:00 Mark Abraham <span dir="ltr"><<a href="mailto:mark.j.abraham@gmail.com" target="_blank">mark.j.abraham@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<div><br></div><div>Thanks for the report. The issue is present in 5.0-5.0.4 - we introduced it while implementing the Random123 support.</div><div><br></div><div>Fix uploaded at <a href="https://gerrit.gromacs.org/#/c/4479/" target="_blank">https://gerrit.gromacs.org/#/c/4479/</a></div><span class="HOEnZb"><font color="#888888"><div><br></div><div>Mark</div></font></span></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Mar 3, 2015 at 11:14 AM, Momchil Ivanov <span dir="ltr"><<a href="mailto:momchil@itp.uni-leipzig.de" target="_blank">momchil@itp.uni-leipzig.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hallo,<br>
<br>
we found a bug recently in the Andersen-Massive thermostat in<br>
gromacs-5.0.4. Here is a patch<br>
<br>
--- src/gromacs/mdlib/coupling.c 2014-07-07 15:03:16.000000000<br>
+0200<br>
+++ src/gromacs/mdlib/coupling.c 2015-02-19 16:27:10.715949316<br>
+0100<br>
@@ -743,7 +743,7 @@<br>
}<br>
if (randomize[gc])<br>
{<br>
- if (ir->etc == etcANDERSEN)<br>
+ if (ir->etc == etcANDERSENMASSIVE)<br>
{<br>
bRandomize = TRUE;<br>
}<br>
<br>
I am not subscribed to the list so please CC me.<br>
<br>
Greetings,<br>
Momchil<br>
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