Error with HF exchange
Crashlinger
cypl... at gmail.com
Thu Feb 10 18:01:51 UTC 2011
Hello, everyone!
I'm trying to run QM\MM metadynamics. My system is molecule of
acetimidic acid (tautomer of acetimide) in water box. Collective
variable is angle O C N. Metadynamics is working well with
XC_functional BLYP and also PBE, but the problem is I can't run
XC_functional B3LYP.
I think the problem is in the section HF - the subsection of XC. So
after the exchange energy is calculated segmentation fault appears. I
can say that when the program is trying to calculate HF exchange
energy same problem occurs.
When I use PRINT_LEVEL DEBUG the segmentation fault error appears in
the QM/MM section at the end of first iteration, after the convergence
of SCF, convergence"Lowest Eigenvalues of the unoccupied subspace
spin"(I tried to made MAX_ITER_LUMO 12000),
right after the string
'adding QM/MM electrostatic potential to the Kohn-Sham potential'.
I also tried to run cp2k-test files with HF exchange such as H2O-
hfx-3.inp But it also doesn't work.
May be someone had such problems.
There is my input:
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 280
REL_CUTOFF 50
&END MGRID
&QS
METHOD GPW
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 2
&END QS
&POISSON
PERIODIC XYZ
&END POISSON
&SCF
EPS_SCF 5.0E-7
MAX_SCF 200
MAX_ITER_LUMO 12000
SCF_GUESS RESTART
&OUTER_SCF
EPS_SCF 5.0E-7
MAX_SCF 20
&END
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
STEPSIZE 0.1
&END OT
&END SCF
&XC
&XC_GRID
XC_DERIV spline3
&END
&XC_FUNCTIONAL B3LYP
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-10
&END SCREENING
&END HF
&END XC
&END DFT
&MM
&FORCEFIELD
PARMTYPE CHM
PARM_FILE_NAME ../par_prot-acm.inp
EI_SCALE14 1.0
VDW_SCALE14 1.0
&SPLINE
EMAX_SPLINE 1.0
RCUT_NB 10.0
&END SPLINE
&END FORCEFIELD
&NEIGHBOR_LISTS
GEO_CHECK F
&END NEIGHBOR_LISTS
&POISSON
&EWALD
EWALD_TYPE spme
ALPHA .4
GMAX 27
&END EWALD
&END POISSON
&END MM
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
&END CELL
&TOPOLOGY
COORD_FILE_FORMAT PDB
COORD_FILE_NAME ../solvate_aceacid.pdb
CONN_FILE_FORMAT PSF
CONN_FILE_NAME ../solvate_aceacid.psf
&END TOPOLOGY
&COLVAR 1
&ANGLE
ATOMS 1 2 3
&POINT
TYPE GEO_CENTER
ATOMS 6
&END POINT
&POINT
TYPE GEO_CENTER
ATOMS 5
&END POINT
&POINT
TYPE GEO_CENTER
ATOMS 9
&END POINT
&END ANGLE
&END COLVAR
&KIND C
BASIS_SET DZVP-GTH
POTENTIAL GTH-BLYP-q4
&END KIND
&KIND O
BASIS_SET DZVP-GTH
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND N
BASIS_SET DZVP-GTH
POTENTIAL GTH-BLYP-q5
&END KIND
&KIND H
BASIS_SET DZVP-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&END SUBSYS
&QMMM
&CELL
ABC 10.0 10.0 10.0
# PERIODIC NONE
&END CELL
USE_GEEP_LIB 15
E_COUPL GAUSS
NOCENTER0 FALSE
NOCENTER TRUE
&QM_KIND H
MM_INDEX 2 3 4 7 9
&END QM_KIND
&QM_KIND N
MM_INDEX 8
&END QM_KIND
&QM_KIND C
MM_INDEX 1 5
&END QM_KIND
&QM_KIND O
MM_INDEX 6
&END QM_KIND
&END QMMM
&END FORCE_EVAL
&GLOBAL
PREFERRED_FFT_LIBRARY FFTSG
EXTENDED_FFT_LENGTHS T
PROJECT ACET_MD
RUN_TYPE MD
PRINT_LEVEL DEBUG
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
TEMPERATURE 300.0
STEPS 400000
TIMESTEP 0.5
&THERMOSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 100.0
MTS 2
&END NOSE
&END
&END MD
&FREE_ENERGY
METHOD METADYN
&METADYN
DO_HILLS TRUE
LAGRANGE TRUE
WW 0.01
TEMPERATURE 0.0
NT_HILLS 5
&METAVAR
COLVAR 1
&WALL
TYPE REFLECTIVE
POSITION [deg] 170.0
&REFLECTIVE
DIRECTION WALL_MINUS
&END REFLECTIVE
&END WALL
MASS 10.0
LAMBDA 0.5
SCALE 0.5
&END METAVAR
&PRINT
&COLVAR
FILENAME =colvar
&END
&HILLS
FILENAME =hills
&END
&PROGRAM_RUN_INFO
FILENAME =program_run_info
&END
&TEMPERATURE_COLVAR
FILENAME =temp_colvar
&END
&END PRINT
&END METADYN
&END FREE_ENERGY
&PRINT
&RESTART_HISTORY
&EACH
MD 1000
&END
&END
&TRAJECTORY
FORMAT DCD
&EACH
MD 1
&END
&END
&STRUCTURE_DATA LOW
ANGLE 5 8 9
FILENAME =angle
UNIT deg
# DIHEDRAL_ANGLE 1 5 8 9
&END
&END PRINT
&END MOTION
And this is the end of my output file:
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 1197 iterations
0.02514913 0.04419920 0.13175100 0.15981248
0.20182431
HOMO - LUMO gap [eV] : 7.821764
Computing the optical conductivity
Experimental version
Check the code before believing results
Results written to file
CONDUCTIVITY
X-RAY DIFFRACTION SPECTRUM
The coherent X-ray diffraction spectrum is written to the file:
/home/crashlinger/cp2k/exe/skif/ACET_MD-xrd-1_0.dat
ELECTRIC FIELD GRADIENTS [10**21 V/m^2]
Smooth potential contribution calculated by plane wave
interpolation
G-Space potential smoothed by
Fermi function
Cutoff
(eV) 245.0000
Width
(eV) 35.0000
1 H EFG Tensor 1.8099559 -0.9988658
1.8625972
-0.9988658 1.0627236
2.8504582
1.8625972 2.8504582
-2.8726795
-----------------------------------------------------------------------------------------------------------------------
9 O EFG Tensor 0.4920767 1.2240762
-2.1224313
1.2240762 7.3542353
10.5657966
-2.1224313 10.5657966
-7.8463120
EFG Tensor eigenvalues 0.9133034 12.7705667
-13.6838701
EFG Tensor anisotropy
0.8665139
Calculation of EPR hyperfine coupling tensors only for LSD
Tot. Ener. S
Cond. Numb.
BASIS_MOLOPT_QUANTITIES -0.40655301651456107E+02
0.56745745332265415E+04
SUBCELL GRID FOR THE CALCULATION OF THE CORE CHARGE OVERLAP
Atomic kind pair Grid size Subcell size in
angstrom
1 1 6 6 6 1.666667 1.666667
1.666667
1 3 5 5 5 2.000000 2.000000
2.000000
2 1 5 5 5 2.000000 2.000000
2.000000
2 3 4 4 4 2.500000 2.500000
2.500000
Total electronic density (r-space): -23.9999999994
0.0000000006
Total core charge density (r-space): 23.9999999987
-0.0000000013
Total charge density (r-space):
-0.0000000007
Total charge density (g-space):
-0.0000000007
Adding QM/MM electrostatic potential to the Kohn-Sham potential.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
cp2k.impi 0000000001475CBE Unknown Unknown
Unknown
cp2k.impi 00000000014262CB Unknown Unknown
Unknown
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