[gmx-developers] Andersen-Massive thermostat bug

[Vedran Miletić]

Hi Mark,

could you elaborate on the implications of this?

Regards,
Vedran

2015-03-03 13:40 GMT+01:00 Mark Abraham <mark.j.abraham at gmail.com>:

> Hi,
>
> Thanks for the report. The issue is present in 5.0-5.0.4 - we introduced
> it while implementing the Random123 support.
>
> Fix uploaded at https://gerrit.gromacs.org/#/c/4479/
>
> Mark
>
> On Tue, Mar 3, 2015 at 11:14 AM, Momchil Ivanov <
> momchil at itp.uni-leipzig.de> wrote:
>
>> Hallo,
>>
>> we found a bug recently in the Andersen-Massive thermostat in
>> gromacs-5.0.4. Here is a patch
>>
>> --- src/gromacs/mdlib/coupling.c        2014-07-07 15:03:16.000000000
>>     +0200
>> +++ src/gromacs/mdlib/coupling.c        2015-02-19 16:27:10.715949316
>>     +0100
>> @@ -743,7 +743,7 @@
>>          }
>>          if (randomize[gc])
>>          {
>> -            if (ir->etc == etcANDERSEN)
>> +            if (ir->etc == etcANDERSENMASSIVE)
>>              {
>>                  bRandomize = TRUE;
>>              }
>>
>> I am not subscribed to the list so please CC me.
>>
>> Greetings,
>> Momchil
>> --
>> Gromacs Developers mailing list
>>
>> * Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before
>> posting!
>>
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
>> * For (un)subscribe requests visit
>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers
>> or send a mail to gmx-developers-request at gromacs.org.
>>
>
>
> --
> Gromacs Developers mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers
> or send a mail to gmx-developers-request at gromacs.org.
>



-- 
Vedran Miletić
http://vedranmileti.ch/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20150305/290803d2/attachment-0001.html>