[CP2K:4101] error in MD-QS calculations: cp_fm_cholesky_decompose processor, err=-300 condition FAILED at line 92

Sandeep Kumar Reddy kuma... at gmail.com
Sat Oct 20 18:37:09 CEST 2012


Hi,
     I could run your system by making following change.

In   &QS section, change

      EPS_DEFAULT 1.0E-10   (from   EPS_DEFAULT 1.0E-3)



Your system looks to be periodic system. I wonder why you are
using Poisson solver ?

Wishes,
Sandeep





On Sat, Oct 20, 2012 at 6:36 PM, Riping Wang <wang.ri... at gmail.com>wrote:

> Dear Sandeep and Others,
>
> Thank you very much for your attention.
>
> I changed cell input to be ABC and ALPHA_BETA_GAMMA.
> It still has the same error.
> I append the my results this time as following.
>
> The similar error was reported previously.
> It is on the web:
> https://groups.google.com/forum/?fromgroups#!topic/cp2k/0Rc2d_s7dHM
> It says that this error was solved in the latest cp2k version.
>
> My cp2k now is 2.1, as installed by "yum -y install cp2k-smp" on Fedora.
> If you have the latest version.
> Could you please test this file on you PC?
> At present, I still have not succeeded to install latest version by "make
> ARCH=? VERSION=?" technique.
>
>
> Thank you very much.
>
> WANG Riping
> 2012.10.20
>
>
>
>
>
>
> Error:
>
> ##############################################################################################################
>  ************************** Velocities initialization
> **************************
>  Initial Temperature
> 300.00 K
>  COM velocity:           -0.000000000000     -0.000000000000
> -0.000000000000
>
>  *******************************************************************************
>
>
>  DISTRIBUTION OF THE NEIGHBOR LISTS
>
>   Total number of particle pairs:                         1432
>   Total number of matrix elements:                      242008
>   Average number of particle pairs:                       1432
>   Maximum number of particle pairs:                       1432
>   Average number of matrix element:                     242008
>   Maximum number of matrix elements:                    242008
>
>
>
>  DISTRIBUTION OF THE OVERLAP MATRIX
>
>   Number  of non-zero blocks:                              568
>   Percentage non-zero blocks:                            85.29
>   Average number of blocks per CPU:                        568
>   Maximum number of blocks per CPU:                        568
>   Average number of matrix elements per CPU:             95992
>   Maximum number of matrix elements per CPU:             95992
>
>
>  Number of
> electrons:                                                        192
>  Number of occupied
> orbitals:                                                 96
>  Number of molecular
> orbitals:                                                96
>
>  Number of orbital
> functions:                                                468
>  *
>  *** 21:56:46 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
>
> ##############################################################################################################
>
>
>
>
> INPUT:
>
> ##############################################################################################################
>
> &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 ../BASIS_POTENTIALS/GTH_POTENTIALS
>     BASIS_SET_FILE_NAME ../BASIS_POTENTIALS/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
>       &DIAGONALIZATION
>       &END DIAGONALIZATION
>
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 8.697 11.140 4.904
>       ALPHA_BETA_GAMMA  88.462  87.448 89.136
>
>       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
>
> ##############################################################################################################
>
>
>
> On 20 October 2012 18:48, Sandeep Kumar Reddy <kuma... at gmail.com> wrote:
>
>> Hi,
>>    It looks like error came from cell parameters.  Can you instead
>> specify cell parameters as
>>
>> ABC  a b c alpha beta gamma
>>
>> and try. I will work.
>>
>> Regards,
>> Sandeep
>>
>> On Sat, Oct 20, 2012 at 3:05 PM, Riping Wang <wang.ri... at gmail.com>wrote:
>>
>>> 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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>>
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>
>
>
> --
>
> ******************************************************************************
> 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
>
> ******************************************************************************
>
>
>
>  --
> You received this message because you are subscribed to the Google Groups
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> To post to this group, send email to cp... at googlegroups.com.
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