Cell size problem
roberto
roberto.... at gmail.com
Thu Jun 25 20:49:36 UTC 2009
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 -0.5658317525 14.9919599824
C 12.3866081840 1.2690277101 15.4739897598
H 13.1573362728 1.6845612875 16.1305225542
H 11.9429043004 2.1192890169 14.9506741542
C 11.3196142795 0.5168432069 16.3320382507
H 11.2988399674 -0.5507043523 16.0745237971
H 11.5970777966 0.5648971423 17.3905058535
C 9.8816633280 1.0607292795 16.2237239485
H 9.2322412111 0.5053361766 16.9120837269
H 9.8604573253 2.1217563077 16.5141963374
N 9.3703250501 0.8983805551 14.8491982364
H 10.0820115597 0.7932029452 14.0786879557
C 8.0864971754 0.8564153995 14.5080177069
N 7.1078801829 1.1398390529 15.4161841516
H 7.3261229183 1.6921520704 16.2346043529
H 6.1392249660 1.1152097272 15.1215765008
N 7.7231598143 0.5099811222 13.2596078532
H 6.7554425343 0.5884413276 12.9348072587
H 8.3607775713 0.0058338362 12.6465521841
C 12.2320591043 -0.1584710118 13.2320032792
O 12.7682553788 -1.1027541201 12.5820166002
O 11.1533115804 0.4532114808 12.9004593689
&END COORD
&KIND H
BASIS_SET TZV2P-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
BASIS_SET TZV2P-GTH
POTENTIAL GTH-BLYP-q4
&END KIND
&KIND N
BASIS_SET TZV2P-GTH
POTENTIAL GTH-BLYP-q5
&END KIND
&KIND O
BASIS_SET TZV2P-GTH
POTENTIAL GTH-BLYP-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&MOTION
&GEO_OPT
OPTIMIZER LBFGS
MAX_ITER 100
&CG
MAX_STEEP_STEPS 5
&LINE_SEARCH
TYPE 2PNT
&END LINE_SEARCH
&END CG
&END GEO_OPT
&MD
ENSEMBLE NVT
STEPS 50000
TIMESTEP 1.0
TEMPERATURE 50.0
&END MD
&PRINT
&FORCES
FORMAT XMOL
&EACH
MD 1
&END EACH
&END FORCES
&END PRINT
&END MOTION
&GLOBAL
PROJECT 6
RUN_TYPE WFN_OPT
PRINT_LEVEL LOW
&END GLOBAL
############################################
CP2K| version string: CP2K version 2.0.0 (Development
Version)
CP2K| is freely available from http://cp2k.berlios.de/
CP2K| Program compiled at Thu Apr 24 00:52:50
CEST 2008
CP2K| Program compiled
on node1309
CP2K| Program compiled for Linux-
x86-64-intel
CP2K| Last CVS
entry
CP2K| Input file name
prot_6_2103.inp
GLOBAL| Force Environment
number 1
GLOBAL| Basis set file name
BASIS_SET
GLOBAL| Potential file name
POTENTIAL
GLOBAL| MM Potential file name
MM_POTENTIAL
GLOBAL| Coordinate file name
__STD_INPUT__
GLOBAL| Method
name CP2K
GLOBAL| Project
name 6
GLOBAL| Preferred FFT
library FFTW2
GLOBAL| Run
type ENERGY
GLOBAL| All-to-all communication in single
precision F
GLOBAL| FFTs using library dependent
lengths F
GLOBAL| Global print
level 1
GLOBAL| Total number of message passing
processes 16
GLOBAL| Number of threads for this
process 1
GLOBAL| This output is from
process 0
GENERATE| Preliminary Number of Bonds
generated: 0
GENERATE| Achieved consistency in connectivity generation.
GENERATE| Number of Bonds
generated: 0
GENERATE| Preliminary Number of Bends
generated: 0
GENERATE| Number of Bends
generated: 0
GENERATE| Number of UB
generated: 0
GENERATE| Preliminary Number of Torsions
generated: 0
GENERATE| Number of Torsions
generated: 0
GENERATE| Number of Impropers
generated: 0
GENERATE| Number of 1-4 interactions
generated: 0
*******************************************************************************
*******************************************************************************
**
**
** ##### ##
## **
** ## ## ## ##
## **
** ## ## ##
###### **
** ## ## ## ## ## ##### ## ## #### ## #####
##### **
** ## ## ## ## ## ## ## ## ## ## ## ##
## ## **
** ## ## ## ## ## ## ## #### ### ## ######
###### **
** ## ### ## ## ## ## ## ## ## ## ##
## **
** ####### ##### ## ##### ## ## #### ## #####
## **
** ##
## **
**
**
** ... make the atoms
dance **
**
**
** Copyright (C) by CP2K Developers Group (2000 -
2008) **
**
**
*******************************************************************************
SCF PARAMETERS Density
guess: ATOMIC
--------------------------------------------------------
max_scf: 40
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
eps_jacobi: 0.00E+00
jacobi_threshold: 1.00E-07
--------------------------------------------------------
p_mix: 0.40
G-space mixing
a: 1.00
G-space mixing
b: 0.00
work_syevx: 1.00
level_shift
[a.u.]: 0.00
smear
[a.u.]: 0.00
added
MOs 0 0
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-05
max_scf 5
No outer loop optimization
step_size 5.00E-01
2D_MC| Monte Carlo annealing to optimize the distribution_2d
2D_MC| Number of
moves 400000
2D_MC| Number of annealing
cycles 10
2D_MC| Number of reduction steps per
cycle 5
2D_MC| Reduction factor per step
0.8000000000
2D_MC| Termination tolerance
0.0200000000
2D_MC| Maximum temperature
0.5000000000
2D_MC| Swap probability
0.9000000000
2D_MC| Number of processor
rows 4
2D_MC| Number of processor
cols 4
2D_MC| Number of
elements 150
2D_MC| Cost of optimal
distribution 172157
2D_MC| Cost of found
distribution 174861
2D_MC| Difference in
percent 2
Number of electrons: 414
Number of occupied orbitals: 207
Number of orbital functions: 2338
Number of independent orbital functions: 2338
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence
Total energy
-----------------------------------------------------------------------------
----------------------------------- OT
--------------------------------------
Allowing for rotations: F
minimizer : CG : conjugate gradient
preconditioner : FULL_SINGLE_INVERSE : cholesky inversion of H + eS
line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.20000000
eps_taylor : 0.10000E-15
max_taylor : 4
----------------------------------- OT
--------------------------------------
CP2K| condition FAILED at line 1472
CP2K| Abnormal program termination, stopped by process number 13
CP2K| condition FAILED at line 1472
CP2K| Abnormal program termination, stopped by process number 14
CP2K| condition FAILED at line 1472
CP2K| Abnormal program termination, stopped by process number 12
CP2K| condition FAILED at line 1459
CP2K| Abnormal program termination, stopped by process number 8
CP2K| condition FAILED at line 1472
CP2K| Abnormal program termination, stopped by process number 9
CP2K| condition FAILED at line 1472
CP2K| Abnormal program termination, stopped by process number 7
CP2K| condition FAILED at line 1472
CP2K| Abnormal program termination, stopped by process number 4
CP2K| condition FAILED at line 1472
CP2K| Abnormal program termination, stopped by process number 6
CP2K| condition FAILED at line 1472
CP2K| Abnormal program termination, stopped by process number 1
CP2K| condition FAILED at line 1472
CP2K| Abnormal program termination, stopped by process number 3
CP2K| condition FAILED at line 1472
CP2K| Abnormal program termination, stopped by process number 2
7 processes killed (possibly by Open MPI)
Job /cineca/sysprod/lsf/7.0/linux2.6-glibc2.3-x86_64/bin/
openmpi_wrapper ./cp2k.popt prot_6_2103.inp
More information about the CP2K-user
mailing list