[CP2K:1779] Grimme correction, segmentation fault

[Teodoro Laino]

Dear Andrzej,

after how many zillion steps you get segfault?

I run your input file for 10 min and it is working.. no array 
violations.. nothing..
I stopped it 'cause I got bored of seeing something working..

I believe your problem has nothing to do with Grimme correction.

It's only triggering a different problem.
You are using CG with GOLD search line. It's very time consuming and
it can (maybe) get you in trouble in some cases.
so the problem is again in the forces and the method you use to minimize 
the
structure. Try BFGS if you still get trouble with CG. Or use CG with a 
2- or 3-point linesearch.

Cheers
Teo

p.s.: if you want more help try attaching all your output files in a .tgz



wrote:
> 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
>
>
>
>
> >
>