problem with QM/MM when mixing DFT and EAM

Jean-Marie jmdu... at
Thu Nov 12 11:08:58 UTC 2015

Dear all,

I want to embed a DFT aluminum cluster into an EAM matrix to study defects 
with quantum methods in large systems but I am unable to have it run... 
When I run the input file attached, i.e. with

          ATOMS Al Al
          PARM_FILE_NAME /users/p1033/logiciels/cp2k/data/al.pot
        &END EAM
          ATOMS Al_q Al
          PARM_FILE_NAME /users/p1033/logiciels/cp2k/data/al.pot
        &END EAM
          ATOMS Al_q Al_q
          EPSILON 0.
          SIGMA 0.

in the &MM/&FORCEFIELD block, CP2K stops without error message at :

 QMMM| Information on the QM/MM Electrostatic Potential:
 QMMM| No QM/MM Electrostatic coupling. Just Mechanical Coupling!

Looking at the slurm file (also attached), I find lines such as :

Program received signal SIGSEGV: Segmentation fault - invalid memory 


#3  0x140EC3B in __manybody_eam_MOD_density_nonbond

I guess there is a problem with EAM and, indeed, when I replace the Al_q Al 
EAM potential with a Lennard-Jones, it works.
Therefore I wonder if there is a mistake in my input or if I am doing 
something not intended by the code (and the developpers) or if I 
miscompiled (gcc-4.9.2) or anything else...

Also, I have a subsidiary question: would the image charge option be useful 
in reducing the "surface-ness" of the QM Al atoms at the QM/MM interface by 
mimicking the bulk?

I thank in advance anyone who can help...

Best regards,

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