[CP2K-user] [CP2K:13174] AD_LANGEVIN thermostat for QM/MM with fixed_atoms

[Noam Bernstein]

GitHub pull request 930 fixes this issue. If a developer could take a look
and merge or let me know what else needs to be done, I’d appreciate it.

    Noam

On Sun, Apr 26, 2020 at 4:36 PM Mayank Dodia <mayan... at gmail.com> wrote:

> Hi,
>
> I was trying to test AD_LANGEVIN thermostat settings for a QM/MM system
> with fixed MM atoms. So instead of using REGION MASSIVE for the thermostat
> settings I am using REGION GLOBAL. When I tested this setting with cp2k
> regtest files in ../cp2k/tests/QMMM/SE/regtest-force-mixing/
> (Lysozyme_small_NVT.inp and tyrosine_NVT.inp), I get the error message
> below for REGION GLOBAL:
>
>
>  *******************************************************************************
>  *   ___
>      *
>  *  /   \
>     *
>  * [ABORT]
>      *
>  *  \___/   QM/MM QM atoms must be fully contained in the same image of
> the QM *
>  *    |                box - No wrapping of coordinates is allowed!
>     *
>  *  O/|
>     *
>  * /| |
>     *
>  * / \
> qmmm_force.F:141 *
>
>  *******************************************************************************
>
> which is does appear for REGION MASSIVE. Similarly if I change the
> settings to THERMOSTAT CSVR and REGION GLOBAL I do not receive this error.
> I have checked this with cp2k v. 7.0 (git:d15a9c53f) and 8.0 (git:91d9f7f).
> Does anyone have any ideas on how to resolve this issue or if I am using
> incorrect settings?
>
> Best Regards,
> Mayank
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/1218f75b-78cc-4e63-ae2d-44ab79ae931f%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/1218f75b-78cc-4e63-ae2d-44ab79ae931f%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200527/9e67bc2c/attachment.htm>