problem with QM/MM when mixing DFT and EAM
Jean-Marie
jmdu... at yahoo.fr
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
&NONBONDED
&EAM
ATOMS Al Al
PARM_FILE_NAME /users/p1033/logiciels/cp2k/data/al.pot
&END EAM
&EAM
ATOMS Al_q Al
PARM_FILE_NAME /users/p1033/logiciels/cp2k/data/al.pot
&END EAM
&LENNARD-JONES
ATOMS Al_q Al_q
EPSILON 0.
SIGMA 0.
&END LENNARD-JONES
&END NONBONDED
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
reference.
and
#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,
Jean-Marie
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