[CP2K-user] [CP2K:13412] AD_LANGEVIN thermostat for QM/MM with fixed_atoms

[Ole Schütt]

I just merged it. Thanks for the patch!

-Ole

On 2020-05-27 20:00, Noam Bernstein wrote:
> 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
>> 
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