[CP2K-user] [CP2K:21451] gCP Error

[FS]

Hi all,

I'm trying to run some calculations with r2scan-D4 with TZVP-MOLOPT basis 
sets and run into crashes when attempting to add Grimmes gCP correction. It 
appears as if fortran runs into issues with overlap in attribution of 
variables (already used) when the gCP block is worked on.

The output stops at this section:

  Pair potential geometrical counterpoise (gCP) calculation

               Gloabal Parameters:     sigma =                           
 1.0000
                                       alpha =                           
 0.9410
                                       beta  =                           
 1.4636
                                       eta   =                           
 1.3249

                               kind          nvirt          Emiss           
asto
                                  1           14.0         0.0800         
2.8404
                                  2           26.5         0.3000         
2.7679
                                  3           29.5         0.3000         
3.1207
                                  4            5.5         0.0270         
1.5899

SLURM returns many errors, including many that sound similar to:

At line 247 of file 
/hpc/gpfs2/sw/cp2k/2025.1-ompi5.0-gcc13.2/src/subsys/atomic_kind_types.F
Fortran runtime error: Attempting to allocate already allocated variable 
'atom_of_kind'

The test input files, and slurm error output is attached. 

Can someone give pointers how to fix this or use gCP properly with cp2k?

All help would be appreciated,
FS

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