error in MD-QS calculations: cp_fm_cholesky_decompose processor, err=-300 condition FAILED at line 92

[Riping Wang]

Dear cp2k Forum,

I am using cp2k-2.1 in parallel, which is installed in fedora by yum
install cp2k-smp.
I have the error, appended following.
Any one can give help?


Thank you very much.

WANG Riping
2012.10.20






ERROR report:
############################################################################################
 DISTRIBUTION OF THE OVERLAP MATRIX

  Number  of non-zero blocks:                              571
  Percentage non-zero blocks:                            85.74
  Average number of blocks per CPU:                        571
  Maximum number of blocks per CPU:                        571
  Average number of matrix elements per CPU:             96499
  Maximum number of matrix elements per CPU:             96499

 Number of
electrons:                                                        192
 Number of occupied
orbitals:                                                 96
 Number of molecular
orbitals:                                                96

 Number of orbital
functions:                                                468
 *
 *** 13:23:51 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor
***
 ***      0  err=-300  condition FAILED at line 92
***
 *

 ===== Routine Calling Stack =====

            6 cp_fm_cholesky_decompose
            5 init_scf_run
            4 qs_energies_scf
            3 qs_forces
            2 qs_mol_dyn_low
            1 CP2K
 CP2K| condition FAILED at line 92
 CP2K| Abnormal program termination, stopped by process number 0

############################################################################################



APPENDIX: inputfile
############################################################################################
&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT QS
  RUN_TYPE md
&END GLOBAL


&MOTION
  &MD
    ENSEMBLE NPT_F
    STEPS 200000
    TIMESTEP 0.1
    TEMPERATURE 300.0
    &BAROSTAT
      PRESSURE 0
      TIMECON 1000
    &END BAROSTAT
    &THERMOSTAT
       TYPE CSVR
       &CSVR
       &END
    &END
  &END MD
&END MOTION


&EXT_RESTART
  #EXTERNAL_FILE ar108-1_122000.restart
&END


&FORCE_EVAL
  METHOD Quickstep
  &DFT
    POTENTIAL_FILE_NAME ../GTH_POTENTIALS
    BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
    &POISSON
      PERIODIC XYZ
      POISSON_SOLVER PERIODIC
    &END POISSON
    &MGRID
      #CUTOFF 100
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-4
      MAP_CONSISTENT
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
A 8.694563   -0.036703    0.192249
B 0.211813   11.136991    0.143061
C 0.110294    0.066545    4.902248
      PERIODIC XYZ
      CELL_FILE_FORMAT XSC
    &END CELL
    &COORD
   Al   2.272441    5.716362    2.258933
   Al   6.701078    5.444767    2.961950
   Al   4.594789    1.766339    1.377873
   Al   4.414961    9.086219    3.890933
   Al   0.325166    9.208521    1.421599
   Al   0.166961    2.013187    3.821063
    P   6.646680   -0.094195    0.168969
    P   2.247804    0.085577    0.048957
    P   4.733446    7.285499    1.333395
    P   4.125703    3.854144    3.781088
    P   0.125647    3.792510    1.276126
    P   0.160131    7.465157    3.822137
    O   6.185094    1.138023    1.011970
    O   3.143102   10.177186    4.332601
    O   7.454360    9.952392    1.216611
    O   1.728330    1.263753    4.101035
    O   5.933125   10.393279    4.280505
    O   3.270454    0.769919    1.028968
    O   7.825245    0.702787    4.168107
    O   1.450469   10.540262    1.146482
    O   4.987729    7.719635    4.772262
    O   3.835850    3.257985    0.323345
    O   8.578295    3.476096    4.959069
    O   0.776793    7.743520    0.356778
    O   4.357196    8.611037    2.117284
    O   4.749336    2.628432    2.927920
    O   0.500630    2.479805    2.118974
    O   8.579670    8.801275    3.168353
    O   5.929024    6.733325    2.130605
    O   2.713757    4.398217    3.204426
    O   7.533913    4.361312    1.961746
    O   1.132160    6.439731    3.202620
    O   3.538469    6.234076    1.259790
    O   5.153099    4.908516    3.591269
    O   1.148543    4.947291    1.103705
    O   7.481363    6.726587    4.094915
    &END COORD
    &KIND Al
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q3
    &END KIND
    &KIND P
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
  STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL
############################################################################################

-- 
******************************************************************************
WANG Riping
Ph.D student,
Institute for Study of the Earth's Interior,Okayama University,
827 Yamada, Misasa, Tottori-ken 682-0193, Japan
Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)
E-mail: wang.ri... at gmail.com
******************************************************************************
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