Grimme correction, segmentation fault
Andrzej
kwa... at o2.pl
Tue Feb 17 14:31:36 UTC 2009
Dear users,
when I try to optimize a crystal structure using recently implemented
Grimme correction and CG optimizer I got an error:
/opt/torque/mom_priv/jobs/14329.arwen.SC: line 2: 24165 Segmentation
fault ./cp2k_d 60.in >60.log.
Similar case, where Segmentation fault appeared during CG optimization
has been discussed here, but for a large system treated with classical
forces. It was suggested that initial structure was unphysical or
gradients very large.
In my case system has been pre-optimized and CG worked well for
energies calculated without Grimme correction. The problem appears
immediately when I introduce vdWPOTENTIAL. In fact, I can't find any
clue in output, as a buffer is not released when the error appears.
Can anybody be so kind giving me any advice?
Andrzej
here is the input:
&GLOBAL
PROJECT 60_opt
PRINT_LEVEL LOW
RUN_TYPE GEO_OPT
SAVE_MEM
FLUSH_SHOULD_FLUSH
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER CG
&END GEO_OPT
&END MOTION
&FORCE_EVAL
METHOD Quickstep
&RESCALE_FORCES
&END RESCALE_FORCES
&DFT
&MGRID
CUTOFF 300
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
MAP_CONSISTENT
&END QS
&SCF
MAX_SCF 100
EPS_SCF 1.0E-6
# SCF_GUESS RESTART
&OT
MINIMIZER DIIS
N_DIIS 7
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART_HISTORY OFF
&END
&RESTART
&EACH
QS_SCF 0
&END
ADD_LAST NUMERIC
&END
&END
&END SCF
&XC
&XC_GRID
XC_DERIV SPLINE2
&END XC_GRID
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE GRIMME
&END PAIR_POTENTIAL
&END vdW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
A 4.279 0.0 0.0
B -2.1395 3.70572 0.0
C 0.0 0.0 6.0
&END CELL
&COORD
H 0.000000 2.470482 5.857127
H -0.989305 3.041657 1.548557
H 2.139500 1.235241 0.142873
H 3.128805 0.664065 4.451443
H 0.000000 1.328131 1.548557
H 2.139500 2.377592 4.451443
H 0.989305 3.041657 1.548557
H 1.150195 0.664065 4.451443
B 0.000000 2.470482 1.081340
B 2.139500 1.235241 4.918660
Mg 0.000000 0.000000 0.000000
&END COORD
&KIND H
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND B
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q3
&END KIND
&KIND Mg
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q10
&END KIND
&END SUBSYS
&END FORCE_EVAL
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