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

[Mayank Dodia]

Hello all,

As a test I tried a simple MM water box simulation (files attached here). 
When the thermostat settings are:

     &THERMOSTAT
       REGION MASSIVE
!       REGION GLOBAL
       TYPE  AD_LANGEVIN
       &AD_LANGEVIN
         TIMECON_LANGEVIN     100
         TIMECON_NH     100
       &END AD_LANGEVIN
     &END THERMOSTAT

(MM.inp)

I can run the simulation. However when I change the REGION MASSIVE to 
REGION GLOBAL I receive the error:

*******************************************************************************
 *   
___                                                                       *
 *  /   
\                                                                      *
 * 
[ABORT]                                                                     
*
 *  \___/            Potential energy is an abnormal value 
(NaN/Inf).          *
 *    
|                                                                        *
 *  
O/|                                                                        *
 * /| 
|                                                                        *
 * / \                                                 
force_env_methods.F:353 *
 *******************************************************************************
 ===== Routine Calling Stack ===== 

            3 velocity_verlet
            2 qs_mol_dyn_low
            1 CP2K

If I use the Nose-Hoover thermostat (MM_v2.inp), the run executed without 
any errors. So is not possible to set REGION GLOBAL, and hence use fixed 
atoms with AD_LANGEVIN thermostat?

Best Regards,

Mayank

On Sunday, April 26, 2020 at 10:36:20 PM UTC+2, Mayank Dodia 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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