[CP2K:4102] error in MD-QS calculations: cp_fm_cholesky_decompose processor, err=-300 condition FAILED at line 92

Riping Wang wang.ri... at gmail.com
Sun Oct 21 03:39:19 CEST 2012


Dear Sandeep,

Following your changing about EPS_DEFAULT, now it works on my PC.
Thank you very much for help.


WANG Riping
2012.10.21



On 21 October 2012 01:37, Sandeep Kumar Reddy <kuma... at gmail.com> wrote:

> 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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>
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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
******************************************************************************
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