[gmx-developers] Andersen-Massive thermostat bug

[Mark Abraham]

Hi,

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.

Cheers,

Mark

On Thu, Mar 5, 2015 at 10:15 PM, Vedran Miletić <rivanvx at gmail.com> wrote:

> 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
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>>
>>
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>
>
>
> --
> Vedran Miletić
> http://vedranmileti.ch/
>
> --
> Gromacs Developers mailing list
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