[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 16:37:09 UTC 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
>
> ******************************************************************************
>
>
>
> --
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