Error with HF exchange

Crashlinger cypl... at gmail.com
Thu Feb 10 19:01:51 CET 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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