[CP2K-user] [CP2K:20978] CPASSERT failed in qmmm_init.F:780

[MP]

I'm trying to create the input file for and run a CP2K simulation using 
GROMACS. I supplied the following mdp options: 
qmmm-cp2k-active=true,qmmm-cp2k-qmmethod=PBE,qmmm-cp2k-qmgroup=MEMB, where 
MEMB is a group in the index file given to grompp. grompp creates the 
attached input file by default.

When I try to run this with gmx_d mdrun, it says CPASSERT failed in 
qmmm_init.F:780. Looking at the source code at 
https://github.com/cp2k/cp2k/blob/master/src/qmmm_init.F, it seems like 
line 780 is maybe checking if two ways of calculating the total number of 
molecular-mechanically simulated atoms are equal. I'm just starting to 
learn this, so I don't know how to fix the error. Is there something wrong 
with the input file?

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