<div dir="ltr">Hi,<div><br></div><div>GROMACS 5 through 5.0.4 had the velocity-randomization part of the implementation of the Andersen and massive-Andersen thermostats swapped. So probably any such simulations simply got the other kind of Andersen, but the design of that part of the code makes that assertion difficult to defend without doing real work.</div><div><br></div><div>Cheers,</div><div><br></div><div>Mark</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Mar 5, 2015 at 10:15 PM, Vedran Miletić <span dir="ltr"><<a href="mailto:rivanvx@gmail.com" target="_blank">rivanvx@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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"><div><div class="h5"><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><font color="#888888"><div><br></div><div>Mark</div></font></span></div><div><div><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>
<span><font color="#888888">--<br>
Gromacs Developers mailing list<br>
<br>
* Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List</a> before posting!<br>
<br>
* Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br>
<br>
* For (un)subscribe requests visit<br>
<a href="https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers" target="_blank">https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers</a> or send a mail to <a href="mailto:gmx-developers-request@gromacs.org" target="_blank">gmx-developers-request@gromacs.org</a>.<br>
</font></span></blockquote></div><br></div>
</div></div><br>--<br>
Gromacs Developers mailing list<br>
<br>
* Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List</a> before posting!<br>
<br>
* Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br>
<br>
* For (un)subscribe requests visit<br>
<a href="https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers" target="_blank">https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers</a> or send a mail to <a href="mailto:gmx-developers-request@gromacs.org" target="_blank">gmx-developers-request@gromacs.org</a>.<br></blockquote></div><br><br clear="all"><br></div></div><span class="HOEnZb"><font color="#888888">-- <br><div><div dir="ltr"><div>Vedran Miletić<br><a href="http://vedranmileti.ch/" target="_blank">http://vedranmileti.ch/</a></div></div></div>
</font></span></div>
<br>--<br>
Gromacs Developers mailing list<br>
<br>
* Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List</a> before posting!<br>
<br>
* Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br>
<br>
* For (un)subscribe requests visit<br>
<a href="https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers" target="_blank">https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers</a> or send a mail to <a href="mailto:gmx-developers-request@gromacs.org">gmx-developers-request@gromacs.org</a>.<br></blockquote></div><br></div>