[gmx-developers] Andersen-Massive thermostat bug

[Mark Abraham]

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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