failing job:err 300

[jadefox337]

Dear Weiyi,

Thank you for taking the time to answer.  I have inspected the
configuration and it doesn't look like there
is overlap of atoms, but most of the waters are not in good
positions.  BTW, I started from an optimized configuration of compound
+25 waters and to that I added waters until I got 60 waters.
I am attaching the most recent input file (in which I have commented
the section of MULTIPOLE (of which I was not sure if I needed it for
periodic boundary cond).  After that change I ran and failed again
with the following error - obviously things do not converge...  Maybe
I should try first to optimize without vdw - Grimme ?

_____________________________
 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total
energy    Change
 
------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00  533.8     5.0615E+10
********************  2.48E+43
     2 P_Mix/Diag. 0.40E+00  621.9     1.8584E+12 ********************
-1.74E+51
=>> PBS: job killed: walltime 1821 exceeded limit 1800
Terminated mpirun: killing job...
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 3099 on node c0745 exited
on signal 0 (Unknown signal 0).
--------------------------------------------------------------------------
mpirun: clean termination accomplished
32 total processes killed (some possibly by mpirun during cleanup)
----------------------------------------------------------------
Jobs exit status code is 143
Job dMin60watCis/1063310.cvrsvc09-ib completed Mon Jul 11 15:44:31 PDT
2011
_____________________

Here is the input file:

&GLOBAL
  PROJECT dMin60watCello # #
  RUN_TYPE  GEO_OPT # ENERGY# MD ## GEO_OPT  ##
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
   &POISSON
     POISSON_SOLVER PERIODIC
#     &MULTIPOLE
#	    ANALYTICAL_GTERM .TRUE.
#		EWALD_PRECISION 1.00000000E-08
#		RCUT 30.0
#	 &END MULTIPOLE
     PERIODIC XYZ #NONE #XY
   &END POISSON
    BASIS_SET_FILE_NAME ../../BASIS_SET
    POTENTIAL_FILE_NAME ../../POTENTIAL
    &MGRID
      CUTOFF 300
    &END MGRID
    &PRINT
       &LOCALIZATION
       &END LOCALIZATION
    &END PRINT
    &QS
      EPS_DEFAULT 1.0E-12
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 3
    # OT
    &END QS
    &SCF
      SCF_GUESS ATOMIC # ATOMIC # RESTART
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
     &VDW_POTENTIAL
         POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
            TYPE DFTD3
            CALCULATE_C9_TERM .TRUE.
            PARAMETER_FILE_NAME ../../dftd3.dat
            REFERENCE_FUNCTIONAL PBE
            R_CUTOFF 16.
            EPS_CN 0.01
        &END PAIR_POTENTIAL
     &END VDW_POTENTIAL
      &XC_GRID
        XC_DERIV SPLINE2_SMOOTH
        XC_SMOOTH_RHO NN10
      &END XC_GRID
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom] 15.0 15.0 15.0
      PERIODIC xyz
    &END CELL
    &COORD
       UNIT angstrom
       @INCLUDE 'cello60wat.xyz'
   &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-BLYP
      MASS 1.0
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND C
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q4
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&EXT_RESTART
#  RESTART_FILE_NAME  dMin25watCello-1.restart
   RESTART_COUNTERS  T
   RESTART_POS  T
   RESTART_VEL  T
#  RESTART_NOSE  T
   RESTART_RANDOMG  T
&END
___________________________

Thanks to anyone willing to have a look and give some advise.

Madeleine

On Jul 11, 11:47 am, "Irene H." <hwyi... at gmail.com> wrote:
> Dear Madeleine,
>
> Could you also post your input file here? From the error message in the
> output alone, it's difficult to locate the problem. Usually an error in
> cholesky decompostion means the charge density is not good. In your case one
> possibility is that there are overlapping atoms, either within the
> simulation cell, or between images in neighboring replicated cells. Have you
> checked that the cell is large enough to incorporate all the molecules?
>
> Best,
> Weiyi
>
> On Mon, Jul 11, 2011 at 2:16 PM, jadefox337 <jadef... at gmail.com> wrote:
> > Dear all,
>
> > I am attempting for the first time to run a geometry optimization for
> > large data set with periodic boundary conditions.  My data set is
> > large - 225 atoms and I never did PBC.  My job fails with the
> > following message:
> > ____________________________________________________________
> > OPTIMIZATION STEP:      1
> >  --------------------------
>
> >  Number of
> > electrons:                                                        616
> >  Number of occupied
> > orbitals:                                                308
> >  Number of molecular
> > orbitals:                                               308
>
> >  Number of orbital
> > functions:                                               1789
> >  *
> >  *** 09:50:27 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose
> > processor  ***
> >  ***      0  err=-300  condition FAILED at line
> > 92                          ***
> >  *
>
> >  ===== Routine Calling Stack =====
>
> >            8 cp_fm_cholesky_decompose
> >            7 init_scf_run
> >            6 qs_energies_scf
> >            5 qs_forces
> >            4 cp_eval_at
> >            3 geoopt_bfgs
> > ________________________________
>
> > Can someone advise on where should I start looking for the problem
> > (other that the code itself - with which I am not really familiar).
>
> > Thanks you,
>
> > Madeleine
>
> > --
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>