[CP2K-user] Using Geep for QM/MM with xtb

[Amami Haruka]

Dear cp2k user,
I'm interested in using xtb to do some QM/MM calculations with GEEP.

I have first tried to do it with ECOUPL COULOMB:

&FORCE_EVAL
  &QMMM
    &CELL
    ECOUPL COULOMB
  &END QMMM
&END FORCE_EVAL

This works fine. However, when I change the ECOUPL to GAUSS

&FORCE_EVAL
  &QMMM
    ECOUPL GAUSS
    USE_GEEP_LIB 12
    &PERIODIC
      GMAX     1.0E+00
      &MULTIPOLE ON
         RCUT     1.0E+01
         EWALD_PRECISION     1.0E-06
      &END
    &END PERIODIC
  &END QMMM
&END FORCE_EVAL

I got the error

 *******************************************************************************
 **                                                                        
   **
 **             #######  ##     ## ##     ## ##     ##                      
  **
 **            ##     ## ###   ### ###   ### ###   ###                      
  **
 **            ##     ## #### #### #### #### #### ####                      
  **
 **            ##     ## ## ### ## ## ### ## ## ### ##                      
  **
 **            ##  ## ## ##     ## ##     ## ##     ##                      
  **
 **            ##    ##  ##     ## ##     ## ##     ##  T.Laino and 
F.Mohamed **
 **             ##### ## ##     ## ##     ## ##     ##  2005 - 2015        
   **
 **                                                                        
   **
 **                                                     Calculation 
Started.. **
 *******************************************************************************
 *******************************************************************************

 *******************************************************************************
 *   ___                                                                    
   *
 *  /   \                                                                  
    *
 * [ABORT]                                                                  
   *
 *  \___/    Value requested, but no value set getting value from keyword 
GMAX *
 *    |                              of section EWALD                      
    *
 *  O/|                                                                    
    *
 * /| |                                                                    
    *
 * / \                                        
input/input_section_types.F:1105 *
 *******************************************************************************

The input have been attached.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210408/4c35f265/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: em.inp
Type: chemical/x-gamess-input
Size: 3047 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210408/4c35f265/attachment.inp>