[CP2K:2146] Re: Cell size problem
Teodoro Laino
teodor... at gmail.com
Fri Jun 26 07:44:30 UTC 2009
Yep.. it is an allocation error.. you are running out of memory..
You can:
1) run with a larger number of procs. Did you try it?
2) Alternatively you can try to decrease the memory requested for the MT
adding
&MT
REL_CUTOFF 1.0
&END
in the POISSON section.
Teo
robertom wrote:
> Running on 16CPU the locallog files generated are only 10
> (p2,p3,p4,p6,p7,p8,p9,p12,p13,p14)
> p2 file follow
>
> **** Local logger file of mpi task 2 in communicator 0
> **** pid= 23562
> host=node1001
> **** file created by ****
>
> ===== Routine Calling Stack =====
>
> 10 fft_wrap_pw1pw2_280
> 9 fft_wrap_pw1pw2
> 8 MTin_create_screen_fn
> 7 pw_poisson_solve
> 6 qs_ks_build_kohn_sham_matrix
> 5 qs_ks_update_qs_env
> 4 init_scf_loop
> 3 scf_env_do_scf
> 2 qs_energies
> 1 CP2K
> **** file created by ****
> *
> *** 22:24:34 ERRORL2 in pw_zero processor 2 err=-300
> condition ***
> *** FAILED at line
> 1472 ***
> *
>
> ===== Routine Calling Stack =====
>
> 10 fft_wrap_pw1pw2_280
> 9 fft_wrap_pw1pw2
> 8 MTin_create_screen_fn
> 7 pw_poisson_solve
> 6 qs_ks_build_kohn_sham_matrix
> 5 qs_ks_update_qs_env
> 4 init_scf_loop
> 3 scf_env_do_scf
> 2 qs_energies
> 1 CP2K
> **** Local logger file of mpi task 2 in communicator 0
> **** pid= 13961
> host=node0790
> **** file created by ****
>
> ===== Routine Calling Stack =====
>
> 10 fft_wrap_pw1pw2_280
> 9 fft_wrap_pw1pw2
> 8 MTin_create_screen_fn
> 7 pw_poisson_solve
> 6 qs_ks_build_kohn_sham_matrix
> 5 qs_ks_update_qs_env
> 4 init_scf_loop
> 3 scf_env_do_scf
> 2 qs_energies
> 1 CP2K
> **** file created by ****
> *
> *** 22:40:10 ERRORL2 in pw_zero processor 2 err=-300
> condition ***
> *** FAILED at line
> 1472 ***
> *
>
> ===== Routine Calling Stack =====
>
> 10 fft_wrap_pw1pw2_280
> 9 fft_wrap_pw1pw2
> 8 MTin_create_screen_fn
> 7 pw_poisson_solve
> 6 qs_ks_build_kohn_sham_matrix
> 5 qs_ks_update_qs_env
> 4 init_scf_loop
> 3 scf_env_do_scf
> 2 qs_energies
> 1 CP2K
> **** Local logger file of mpi task 2 in communicator 0
> **** pid= 15664
> host=node0959
> **** file created by ****
>
> ===== Routine Calling Stack =====
>
> 10 fft_wrap_pw1pw2_280
> 9 fft_wrap_pw1pw2
> 8 MTin_create_screen_fn
> 7 pw_poisson_solve
> 6 qs_ks_build_kohn_sham_matrix
> 5 qs_ks_update_qs_env
> 4 init_scf_loop
> 3 scf_env_do_scf
> 2 qs_energies
> 1 CP2K
> **** file created by ****
> *
> *** 09:26:42 ERRORL2 in pw_zero processor 2 err=-300
> condition ***
> *** FAILED at line
> 1472 ***
> *
>
> ===== Routine Calling Stack =====
>
> 10 fft_wrap_pw1pw2_280
> 9 fft_wrap_pw1pw2
> 8 MTin_create_screen_fn
> 7 pw_poisson_solve
> 6 qs_ks_build_kohn_sham_matrix
> 5 qs_ks_update_qs_env
> 4 init_scf_loop
> 3 scf_env_do_scf
> 2 qs_energies
> 1 CP2K
>
>
> On Jun 25, 11:25 pm, Laino Teodoro <teodor... at gmail.com> wrote:
>
>> Very probably it is an allocation problem (running out of memory).
>> To be sure you should post more info. For example, in the working
>> directory there should be
>> several *localLog* files. The content of one of them would be helpful..
>>
>> Teo
>>
>> On 25 Jun 2009, at 22:49, roberto wrote:
>>
>>
>>
>>
>>
>>
>>> I have perfomed a WF optimization of a little peptide in vacuo without
>>> problem.
>>> If I try to increase the size of the cell (from 35x35x35 to 40x40x40),
>>> the simulation fail.
>>> I post the inputfile and follow the output error message.
>>>
>>> Thanks for any suggestion.
>>>
>>> ## INPUT ##
>>> &FORCE_EVAL
>>> METHOD Quickstep
>>> &DFT
>>> &POISSON
>>> PERIODIC NONE
>>> POISSON_SOLVER MT
>>> &END POISSON
>>> CHARGE +1
>>> &MGRID
>>> CUTOFF 280
>>> &END MGRID
>>> &QS
>>> EPS_DEFAULT 1.0E-8
>>> &END QS
>>> &SCF
>>> &OT
>>> PRECONDITIONER FULL_SINGLE_INVERSE
>>> &END OT
>>> MAX_SCF 40
>>> &OUTER_SCF
>>> MAX_SCF 5
>>> &END OUTER_SCF
>>> &END SCF
>>> &XC
>>> &XC_FUNCTIONAL BLYP
>>> &END XC_FUNCTIONAL
>>> &END XC
>>> &END DFT
>>> &SUBSYS
>>> &CELL
>>> PERIODIC NONE
>>> ABC 40.0 40.0 40.0
>>> UNIT ANGSTROM
>>> &END CELL
>>> &COORD
>>> N 11.4324736309 -6.1371572063 10.1357218931
>>> H 11.1948075937 -6.8906101345 10.7821924672
>>> H 10.9381862969 -6.3405541515 9.2632495044
>>> C 10.9499715702 -4.8402675750 10.6521973274
>>> H 11.3386245365 -4.7296425589 11.6677585473
>>> C 11.4913131810 -3.6752836914 9.7832152944
>>> H 11.2516744925 -3.8960378486 8.7344971467
>>> H 10.9285010983 -2.7702123308 10.0417793494
>>> C 12.9962124352 -3.4081941284 9.9438576821
>>> H 13.2545611858 -3.3414422460 11.0083607468
>>> H 13.5793843176 -4.2349628942 9.5244606629
>>> C 13.4276150724 -2.0986464686 9.2465939026
>>> H 14.5097616796 -1.9519749811 9.3487493765
>>> H 13.1879571320 -2.1284201500 8.1783151066
>>> N 12.7146699325 -0.9515928240 9.8558121776
>>> H 12.5828552979 -1.0107633654 10.8919178425
>>> C 12.1135559906 0.0441274020 9.2139901029
>>> N 12.4394518112 0.3403191250 7.9167217260
>>> H 13.4354822732 0.3681036873 7.7191911152
>>> H 11.9329746051 1.1211570509 7.5131991344
>>> N 11.1218376294 0.7371180721 9.8136134969
>>> H 10.8845997299 0.4742930918 10.7753580754
>>> H 11.0626157210 1.7370925590 9.6197738858
>>> C 9.4085853225 -4.6963484515 10.6225043190
>>> O 8.7929578553 -4.9975325132 9.5903800315
>>> N 8.7856778560 -4.1441412798 11.7203597433
>>> C 7.3486285567 -3.8102551517 11.7099480717
>>> H 6.8197192907 -4.5278210668 11.0766326891
>>> C 6.9582417964 -3.9259460918 13.2069269204
>>> H 6.0748168733 -3.3358993177 13.4681026699
>>> H 6.7441098192 -4.9759288944 13.4343207792
>>> C 8.2282987207 -3.4419031893 13.9424055935
>>> H 8.2310874957 -2.3492127686 13.9975911707
>>> H 8.2955580201 -3.8288025246 14.9625954573
>>> C 9.4034512549 -3.9235517293 13.0609426956
>>> H 10.2003124860 -3.1759063533 13.0064126519
>>> H 9.8280374116 -4.8622782613 13.4349980596
>>> C 7.1101286450 -2.3801594356 11.1412507028
>>> O 8.0203520380 -1.5310504742 11.0477720011
>>> N 5.8392674941 -2.0823894794 10.7205335448
>>> C 5.6355139703 -0.8941970496 9.8616586631
>>> H 6.4068582242 -0.9016299355 9.0817309576
>>> C 4.2200778144 -1.1170421588 9.2549104403
>>> H 3.7003760394 -0.1719620880 9.0653987172
>>> H 4.3221404500 -1.6430084891 8.2982109770
>>> C 3.4941370231 -2.0064473870 10.2877472021
>>> H 3.0786537890 -1.3852707278 11.0878641139
>>> H 2.6836333737 -2.5921705326 9.8413944307
>>> C 4.6079587796 -2.9171615522 10.8501847587
>>> H 4.4363094156 -3.1758339663 11.8977183292
>>> H 4.7026866900 -3.8463230114 10.2747817658
>>> C 5.7458899497 0.4525397791 10.6137692543
>>> O 5.2154503855 0.7039309036 11.7192531172
>>> N 6.4344225918 1.3948594344 9.9368461571
>>> H 6.9322429528 1.1986520759 9.0691552019
>>> C 6.5700409770 2.7589843070 10.4088570300
>>> H 5.5947332208 3.1651635665 10.6980024914
>>> H 7.2187935767 2.8031426981 11.2970319085
>>> C 7.2295977003 3.5687623281 9.2776439289
>>> O 7.7340229907 2.9845949290 8.3112331112
>>> N 7.2238485090 4.9191972013 9.5096174983
>>> H 6.6972441974 5.2437226270 10.3188538415
>>> C 7.9461520189 5.9673404267 8.7653679704
>>> H 8.0948922681 5.6108506893 7.7422282223
>>> C 7.1259847303 7.2983111829 8.7421278471
>>> H 7.7166350535 8.0185624933 8.1702963661
>>> H 6.1954232051 7.1154799216 8.1942654314
>>> C 6.8262531031 7.8236225973 10.1409243252
>>> C 7.8009125294 8.5254653877 10.8745041594
>>> H 8.7512326191 8.7682386096 10.4069719956
>>> C 5.5931262870 7.5527765173 10.7617727760
>>> H 4.7994354740 7.0694296050 10.1946741872
>>> C 7.5588299749 8.9164837495 12.1941172113
>>> H 8.3165010987 9.4774015857 12.7357860474
>>> C 5.3567146254 7.9306360270 12.0896783873
>>> H 4.3996280301 7.7066013719 12.5536143802
>>> C 6.3440138894 8.6051885011 12.8127723611
>>> H 6.1632870999 8.8990656943 13.8430462390
>>> C 9.3571813479 6.2746847214 9.3428304585
>>> O 10.0791474867 7.1283336115 8.8105336198
>>> N 9.6823888175 5.6087213903 10.4868666966
>>> H 9.1151350681 4.8239948493 10.7846719438
>>> C 11.0098655520 5.6810980820 11.0893328531
>>> H 11.3426585696 6.7203820495 11.0590121012
>>> C 10.9201366090 5.2066006718 12.5630668632
>>> H 11.9200185517 5.1756653398 13.0151902147
>>> H 10.3015773371 5.9179548033 13.1188135468
>>> O 10.2584835828 3.9285493471 12.6795126544
>>> H 10.8564137049 3.2408538678 12.3296344025
>>> C 11.9591884550 4.7647976442 10.3069677329
>>> O 11.6296147202 3.5817188030 10.0708465781
>>> N 13.1788137378 5.2443511260 9.9396802843
>>> C 14.0563338490 4.4032200505 9.0829530013
>>> H 13.4719025368 4.0064794776 8.2494747614
>>> C 15.1397054888 5.3960392482 8.5730358684
>>> H 16.1203110935 4.9234846486 8.4844687895
>>> H 14.8553721417 5.7493278524 7.5765557887
>>> C 15.1264756032 6.5643344145 9.5850212352
>>> H 15.7735259998 6.3373775806 10.4394603902
>>> H 15.4728307826 7.5034783310 9.1434240480
>>> C 13.6595469021 6.6572283699 10.0451222428
>>> H 13.5728058669 7.0165901585 11.0727973352
>>> H 13.0585342596 7.3015141176 9.3943770370
>>> C 14.6014154503 3.1332153934 9.7817732244
>>> O 14.7387246309 2.1025043414 9.1057259732
>>> N 14.9321391220 3.2469089599 11.1089829812
>>> H 14.5620137473 4.0402574483 11.6282916218
>>> C 15.3192535703 2.1011402694 11.9474204093
>>> H 15.0780360517 1.2020681276 11.3732515255
>>> C 16.8585665040 2.0994231406 12.2382822730
>>> H 17.3539614068 2.1958403990 11.2643638601
>>> H 17.1082296466 2.9955427380 12.8181669038
>>> C 17.3697857804 0.8568138702 12.9524885282
>>> C 17.3797137994 -0.3930013796 12.3059460314
>>> H 17.0418999476 -0.4717813269 11.2744331783
>>> C 17.8502344440 0.9299228647 14.2688436131
>>> H 17.8584539601 1.8877312361 14.7838482599
>>> C 17.8431707860 -1.5357637564 12.9659077610
>>> H 17.8448134688 -2.4938071540 12.4526028964
>>> C 18.3280162135 -0.2086287981 14.9255393119
>>> H 18.7080035730 -0.1258151027 15.9403383929
>>> C 18.3199824362 -1.4468283157 14.2780028322
>>> H 18.6875105233 -2.3333511257 14.7873511883
>>> C 14.4291885252 2.1139040343 13.2372349862
>>> O 13.8712375863 3.1460055627 13.6428990047
>>> N 14.3252227703 0.8875480108 13.8432137400
>>> H 14.8187807167 0.1440451701 13.3544501520
>>> C 13.0771550709 0.3363039184 14.4658453947
>>> H 13.4083046903
>>>
>> ...
>>
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>>
> >
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