[CP2K:4100] error in MD-QS calculations: cp_fm_cholesky_decompose processor, err=-300 condition FAILED at line 92
Riping Wang
wang.ri... at gmail.com
Sat Oct 20 13:06:28 UTC 2012
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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--
******************************************************************************
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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