Cell size problem
robertom
roberto.... at gmail.com
Fri Jun 26 07:33:48 UTC 2009
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
>
> ...
>
> read more »
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