[CP2K-user] [CP2K:18100] QM/MM calculation aborted without any error message

[yeguang fang]

Dear CP2K user and developer, 

I set up a system with two chloride ions at the air-water interface, with 
two chloride ions in the QM region, using the GAFF force field. 
I tried to optimize the entire system at the QM(XTB)/MM level first, but 
the calculation was terminated without any useful error message in the log. 
I have used CP2K to calculate the QM/MM dynamics of some organic systems 
before, and I did not encounter any problems. Have been to this situation, 
may I ask if this is a CP2K bug?


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                     FRONTIERS IN SIMULATION TECHNOLOGY

                        C.J. Mundy, S. Balasubramanian,
                     Ken Bagchi, J. Hutter, Ari Seitsonen
                      IFW Kuo, T. Laino, J. VandeVondele
                                 Version 1.0



 CELL| Volume [angstrom^3]:                                         
81920.000000
 CELL| Vector a [angstrom]:      32.000     0.000     0.000   |a| =   
 32.000000
 CELL| Vector b [angstrom]:       0.000    32.000     0.000   |b| =   
 32.000000
 CELL| Vector c [angstrom]:       0.000     0.000    80.000   |c| =   
 80.000000
 CELL| Angle (b,c), alpha [degree]:                                   
 90.000000
 CELL| Angle (a,c), beta  [degree]:                                   
 90.000000
 CELL| Angle (a,b), gamma [degree]:                                   
 90.000000
 CELL| Numerically orthorhombic:                                           
  YES

 CELL_REF| Volume [angstrom^3]:                                     
81920.000000
 CELL_REF| Vector a [angstrom    32.000     0.000     0.000   |a| =   
 32.000000
 CELL_REF| Vector b [angstrom     0.000    32.000     0.000   |b| =   
 32.000000
 CELL_REF| Vector c [angstrom     0.000     0.000    80.000   |c| =   
 80.000000
 CELL_REF| Angle (b,c), alpha [degree]:                               
 90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                               
 90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                               
 90.000000
 CELL_REF| Numerically orthorhombic:                                       
  YES

 EWALD| Summation is done by:                                               
SPME
 EWALD| Alpha parameter [       ANGSTROM^-1]                             
 0.4000
 EWALD| Real Space Cutoff [          ANGSTROM]                           
 8.4348
 EWALD| G-space max. Miller index                         80        80     
   80
 EWALD| Spline interpolation order                                         
    6

 CELL_TOP| Volume [angstrom^3]:                                     
81920.000000

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