[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 01:39:19 UTC 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
>> "cp2k" group.
>> To post to this group, send email to cp... at googlegroups.com.
>> To unsubscribe from this group, send email to
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>> For more options, visit this group at
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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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