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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