[CP2K:4363] Enquiry about Parameter Setting!

mabola safar mas... at googlemail.com
Sat Mar 30 16:26:24 CET 2013


Dear Juerg,

Thank you so much the valuable answer.

I will double check my input my file again.

All the best,

Kieran




On Fri, Mar 29, 2013 at 10:46 PM, <hut... at pci.uzh.ch> wrote:

> Hi
>
> according to the output, you have an odd number of electrons
> in your system. If this is correct, you need to specify the
> LSD option (see input manual), if not please check your
> atomic coordinates.
>
> In general, if you are a new user, you should start with a
> simple system and a simple simulation (like energy optimization).
> Then do a more complicated simulation with an easy system, and
> a simple simulation with a complicated system. If you master those
> tasks you can try a complicated simulation for a complicated system.
>
> best regards
>
> Juerg Hutter
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich               E-mail:  hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Kieran
> Sent by: cp... at googlegroups.com
> Date: 03/29/2013 09:58AM
> Subject: [CP2K:4363] Enquiry about Parameter Setting!
>
> Dear All,
>
> I am a new user of CP2K and currently using the QUICKSTEP to do the ab
> initio molecular dynamics simulation of twenty hydrogen moclecules
> bombarding (0.25Angstrom/femtosecond) the oxygen functionalized groups on
> the surface of reduced Graphene Oxide (rGO); however, I do not have the
> 'xyz' file after the simulation is done. My output file indicates an error
> but I cannot figure out what is wrong with my input file. I am not sure
> whether the problem comes from my parameter setting.
>
> I tried to upload my input file (md.inp) and output file (out-nve) into
> the attachment but the system popped up with a message, saying 'An error
> (#340) occurred while communicating with the server'. I do not know how to
> sort it out so I copy the content of my input and output files and paste
> them below. Would anyone please give me some suggestions on what the
> problem is and how to sort it out?
>
> Thank you in advanced!
>
> Kind regards,
>
> Kieran
>
> My input file (md.inp):
> &EXT_RESTART
> #RESTART_FILE_NAME PROJECT-1.restart
> #RESTART_COUNTERS F
> #RESTART_THERMOSTAT F
> #RESTART_VEL T
> #RESTART_CONSTRAINT F
> #RESTART_DEFAULT F
> #RESTART_POS T
> &END EXT_RESTART
>
> &GLOBAL
>   RUN_TYPE MD #GEO_OPT #GEO_OPT
>   PRINT_LEVEL LOW
> &END GLOBAL
>
> &MOTION
>   &MD
> DISPLACEMENT_TOL  10
>     ENSEMBLE NVE
>     STEPS 50000
>     TIMESTEP 0.1
>     TEMPERATURE 300
>   #  TEMP_TOL 150.0
>     COMVEL_TOL 1.0E-6
> #    &BAROSTAT
> #      PRESSURE 1
> #      TIMECON 1000
> #    &END BAROSTAT
>   &END MD
>    &PRINT
>      &RESTART
>        &EACH
>          MD 1
>        &END
>      &END
>      &RESTART_HISTORY  SILENT
>       &EACH
>         MD 10
>        &END EACH
>        ADD_LAST  NO
>        COMMON_ITERATION_LEVELS               0
>        FILENAME
>      &END RESTART_HISTORY
>   &TRAJECTORY
>    &EACH
>      MD 1
>    &END EACH
>   &END TRAJECTORY
>   &VELOCITIES
>    &EACH
>      MD 1 #500000
>    &END EACH
>   &END VELOCITIES
>  &END PRINT
> &END MOTION
>
> &FORCE_EVAL
>   &DFT
> BASIS_SET_FILE_NAME BASIS_SET
> POTENTIAL_FILE_NAME POTENTIAL
>     &MGRID
>     #  NGRIDS 5
>       &RS_GRID
>      #  DISTRIBUTION_TYPE REPLICATED
>       &END RS_GRID
>       CUTOFF 320
>       COMMENSURATE
>     &END MGRID
>     &QS
>      EXTRAPOLATION PS
>      EXTRAPOLATION_ORDER 3
>      EPS_DEFAULT 1.0E-12
>      MAP_CONSISTENT
>     &END QS
>     &SCF
> # CHOLESKY OFF
>        EPS_SCF 3.0E-6
>     #   MIXING 0.05
>         MAX_SCF 80
>       SCF_GUESS RESTART
>       &OUTER_SCF
>         MAX_SCF 60
>         OPTIMIZER DIIS
>         STEP_SIZE 0.15
>         EPS_SCF 3.0E-6
>       &END OUTER_SCF
>       &OT T
>        MINIMIZER DIIS
>        PRECONDITIONER FULL_ALL
>        ENERGY_GAP 0.001
>       &END OT
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>        &XC_GRID
>        XC_DERIV SPLINE2_smooth
>        &END XC_GRID
>      &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>    ABC 19.75663 21.387 30
> &END CELL
> &COORD
> H    13.901534024    8.314837860   27.475500000
> H     4.202426386    7.718568300   27.900000000
> H    14.905169304    7.711082850   23.556900000
> H     8.951715460    8.208330600   23.733300000
> H     5.293978536    5.770854210   27.875400000
> H    10.449265740    5.642746080   23.616000000
> H     9.796902808    4.720966380   28.097400000
> H     5.488778612    5.833304250   23.803500000
> H     6.959262350    3.859498020   28.151400000
> H     6.620239094    3.386203710   23.846400000
> H     4.486131162    8.482939680   23.647200000
> H    10.202308240    6.820314300   27.675000000
> C     1.638019706    2.680432710   25.985400000
> C     0.399478452    3.412509720   25.984800000
> C     4.120634062    2.667814380   25.940400000
> C     2.848704154    3.362036400   25.888800000
> C     6.625770942    2.645358030   25.678800000
> C     5.304251968    3.339152310   25.794900000
> C     9.083887114    2.711229990   26.133300000
> C     7.788051720    3.381712440   26.456100000
> C    11.505651142    2.769402630   25.987800000
> C    10.253675400    3.448867620   26.032200000
> C    13.980165292    2.782448700   25.995600000
> C    12.746563188    3.496560630   25.919100000
> C     0.392958774    4.840091970   25.938000000
> C     2.831120780    4.785341250   25.815300000
> C     1.604235920    5.535811080   25.882200000
> C     5.315118098    4.788121560   25.433100000
> C     4.013750856    5.455609830   25.732800000
> C     7.748736086    4.823196240   25.987500000
> C     6.441836996    5.477210700   26.277300000
> C    10.252885136    4.975685550   26.172900000
> C     8.939861500    5.658786330   25.723200000
> C    12.759207412    4.912807770   25.718700000
> C    11.420105064    5.567036100   25.349100000
> C     1.611150730    6.961682370   25.804500000
> C     0.410147016    7.691834550   25.754100000
> C     4.020072968    6.881908860   26.122500000
> C     2.816500896    7.672158510   25.785600000
> C     6.495970080    6.972162000   26.108100000
> C     5.238067358    7.521380160   25.521600000
> C     8.886716246    7.255753620   25.427100000
> C     7.583373344    7.954039170   25.926300000
> C    11.419709932    7.142188650   25.394400000
> C    10.138889554    7.925594460   26.007000000
> C    13.970682124    5.585642790   25.680300000
> C    14.091987648    7.007878290   25.164000000
> C    12.751699904    7.800266640   25.232100000
> C    13.996168138    1.352300010   26.041500000
> C    11.522839384    1.344814560   26.063700000
> C    12.766912486    0.641182260   26.050500000
> C     9.067094004    1.295196720   26.151300000
> C    10.297337486    0.608246280   26.145300000
> C     6.590011496    1.209220980   26.097600000
> C     7.816106092    0.553495560   26.205000000
> C     4.119448666    1.232532810   26.100600000
> C     5.354236166    0.523553760   26.174400000
> C     1.644341818    1.255630770   26.090100000
> C     2.891575976    0.542588190   26.149800000
> C     0.421210712    0.574882560   26.116200000
> O    11.875297128    7.592171130   24.086700000
> O     7.171250668    7.612274910   27.271800000
> O     5.268690088    7.298527620   24.126900000
> O    10.099376354    7.795989240   27.429900000
> O    14.707998436    7.763694870   27.399000000
> O     8.903904488    7.263239070   24.003000000
> O     4.026395080    6.789730890   27.620100000
> O    14.487317214    6.851967060   23.808600000
> O    11.189743108    5.129671950   24.003300000
> O     6.110123682    5.221636050   27.666000000
> O     5.540738470    4.825121070   24.007200000
> O    10.454600022    5.260132650   27.603600000
> O     8.262802818    4.995789330   24.653400000
> O     7.698554322    3.257453970   27.885600000
> O     6.975265196    2.566440000   24.273300000
> H    10.068160926   18.445859760   24.387600000
> H    10.206259560   17.636361810   28.675500000
> H     7.673858572   15.264329640   28.494600000
> H    11.962028602   16.825366770   23.918400000
> H    11.533705514   15.174290370   28.278300000
> H     7.353406520   15.147984360   24.258600000
> H     6.050656316    8.648261190   27.612300000
> H    10.951478512    8.856142830   23.883300000
> H    11.247234814    8.764606470   27.747300000
> H     6.516319378    8.498552190   23.727900000
> H    10.444524156   10.670188170   27.876600000
> H     4.742571830   10.945224990   23.398500000
> H     4.930852228   10.460595570   27.760800000
> H    10.267307454   10.949930130   23.730300000
> H     8.889482170   12.445950780   28.138200000
> H     4.014738686   13.248604890   23.647500000
> H    13.896990006   12.789426000   23.859600000
> H    13.490794310   14.458467480   28.003800000
> H     4.040817398   13.651535970   28.271700000
> H     9.311680712   14.436438870   23.916900000
> H    14.454323692   12.091782060   27.970500000
> C     1.700252996   15.553909620   25.834500000
> C     0.475936494   16.284061800   25.864500000
> C     4.140193096   15.519262680   26.229300000
> C     2.925557328   16.246420680   26.087700000
> C     6.629327130   15.509210790   26.010300000
> C     5.330330680   16.209207300   26.343300000
> C     9.125771106   15.475205460   26.522400000
> C     7.789632248   16.213484700   26.766000000
> C    11.770982280   15.567597300   26.386200000
> C    10.411530634   16.236796530   26.595900000
> C    14.162913842   15.628764120   25.885800000
> C    12.857792846   16.317425520   25.589100000
> C     0.455192064   17.703730860   26.006100000
> C     2.910937444   17.659459770   26.182800000
> C     1.675952378   18.390039690   26.124300000
> C     5.363126636   17.637003420   26.375400000
> C     4.138810134   18.359670150   26.313600000
> C     7.860558442   17.696673150   26.481600000
> C     6.609570530   18.368866560   26.399700000
> C    10.422791896   17.763400590   26.745900000
> C     9.062945118   18.403727370   26.468700000
> C    12.840209472   17.767891860   25.894200000
> C    11.493599616   18.423831150   25.812000000
> C     1.662517890   19.810778100   26.175000000
> C     0.427730390   20.534728050   26.135400000
> C     4.129524532   19.787466270   26.304600000
> C     2.897700522   20.506497210   26.227500000
> C     6.597914136   19.788963360   26.345100000
> C     5.357397222   20.493237270   26.301600000
> C     9.067094004   19.820616120   26.317800000
> C     7.832701636   20.511202350   26.298300000
> C    11.540817890   19.901672850   26.061300000
> C    10.316106256   20.563600500   26.194200000
> C    14.023432246   18.460402920   25.938000000
> C    14.018690662   19.900389630   25.995600000
> C    12.776000522   20.602524840   26.029200000
> C    14.187016894   14.172951030   26.180700000
> C    11.672396846   14.224493700   25.702200000
> C    13.007152742   13.490491860   25.470900000
> C     9.044769046   14.093605260   25.818300000
> C    10.404220692   13.474451610   25.610400000
> C     6.653430182   13.996722150   26.446500000
> C     8.032638428   13.214385690   26.572500000
> C     4.023234024   13.997577630   26.341800000
> C     5.386044292   13.249674240   26.407200000
> C     1.698870034   14.158621740   25.595400000
> C     3.011696104   13.471243560   25.304400000
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> C    14.223369038   11.344520280   26.203800000
> C    10.457365946   11.959610400   25.391100000
> C    11.707168462   11.410606110   26.027100000
> C     8.042516728   11.722000830   25.981200000
> C     9.425873860   11.015374350   26.163300000
> C     5.361348542   11.693556120   26.327400000
> C     6.772760046   10.979444190   25.804500000
> C     2.949857946   11.956188480   25.418400000
> C     4.285799238   11.275226400   25.247700000
> C    14.113522342    9.983237730   25.535400000
> C    11.658369660    9.907741620   26.180700000
> C    12.823218796    9.275114160   25.465800000
> C    10.251699740    9.484920630   25.621200000
> C     6.757152332    9.390176220   25.389300000
> C     4.159356998    9.711195090   25.139100000
> C     5.328750152    8.979118080   25.815600000
> C     0.510708110   13.444937550   25.602000000
> C     0.509917846   11.995326690   25.599600000
> C     1.765054644   11.271162870   25.525500000
> C     1.698079770    9.808505940   25.600200000
> C     2.877153658    9.054400320   25.613700000
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> O    11.022799838   18.232203630   24.411900000
> O    10.820294688   18.109442250   28.080000000
> O    12.680576144   16.193167050   24.154800000
> O     7.464043480   16.165577820   28.173900000
> O     6.637229770   15.741045870   24.602700000
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> O     4.106606876    9.443857590   23.723700000
> O    13.347558960    9.977249370   24.318300000
> O    10.215347596    9.474868740   24.189900000
> O     5.197566328    9.071296050   27.273300000
> O     6.940098448    9.364725690   23.994900000
> O    11.822942138    9.574959900   27.577800000
> O     4.826734946   11.740393650   23.990100000
> O     9.551328270   10.998478620   27.587100000
> O    10.337443384   11.897374230   23.987700000
> O     4.982219388   11.440547910   27.660900000
> O    12.101707764   12.087932400   27.246300000
> O     7.403193152   11.688850980   24.725700000
> O     3.346175342   13.900694520   23.975100000
> O    13.219141060   13.478515140   24.074700000
> O     8.362771214   13.263148050   27.953100000
> O     8.536431728   14.197546080   24.470400000
> O     3.341433758   13.739008800   27.595500000
> O    14.236210828   13.909249320   27.642900000
> O     9.860519060   15.553268010   27.760500000
> O     5.947921996   13.724037900   27.659100000
> O    10.946736928   14.224707570   24.483600000
> O    14.510630002   11.175776850   27.588300000
> C    16.458235630    2.761917180   26.064000000
> C    15.217126018    3.489716790   26.004000000
> C    18.927613064    2.726200890   26.042100000
> C    17.691047470    3.455711460   26.037300000
> C    15.206062322    4.901472660   25.907100000
> C    17.688676678    4.879016310   25.982100000
> C    16.462186950    5.616012330   25.961700000
> C    18.921488518    5.570885760   25.926300000
> C    16.491426718    7.020710490   25.979100000
> C    15.168919914    7.757706510   26.032200000
> C    18.938281628    6.985421940   25.839000000
> C    17.722460464    7.720065390   25.892700000
> C    18.936503534    1.301612820   26.084400000
> C    16.468904194    1.339467810   26.074800000
> C    17.707840580    0.614876250   26.084400000
> C    15.233919128    0.635621640   26.056500000
> H    16.747472254    8.946182100   24.060900000
> H    15.767347328    9.830106810   28.042500000
> H    15.979335646   12.289184070   23.600700000
> C    16.583887606   15.618284490   25.834500000
> C    15.336258316   16.329829980   25.863000000
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> C    16.506836866   18.455483910   25.929300000
> C    18.974238640   18.427680810   26.003100000
> C    16.492216982   19.882852290   26.005200000
> C    15.243007164   20.596108740   26.023800000
> C    18.955074738   19.848633090   26.077800000
> C    17.713372428   20.573010780   26.061300000
> C    19.033903572   14.168459760   25.677000000
> C    16.600878282   14.190274500   25.740900000
> C    17.829343670   13.466752290   25.677000000
> C    17.832504726   12.028904280   25.758000000
> C    19.071045980   11.300890800   25.721400000
> C    19.012764010    9.850210590   25.731000000
> C    15.425163016   13.499688270   25.744200000
> C    15.402442926   12.046441620   25.502400000
> C    16.651455178   11.343664800   25.866900000
> C    16.593568340    9.886568490   26.241900000
> C    17.824206954    9.151069560   25.853100000
> C    15.408567472    9.185502630   25.489200000
> O    15.783942872    9.119202930   24.086100000
> O    16.668643420    9.708200910   27.673500000
> O    15.233721562   11.814820410   24.014700000
> H     9.878300000   10.693500000   27.999900000
> H     4.106695645    9.443830477    1.159652481
> H     4.106695645    9.443830477    1.900000200
> H     7.169168538   12.390388509    1.900000104
> H     7.403136770   11.688873119    1.900000200
> H     8.262801584    4.995821664    1.159652481
> H     8.262801584    4.995821664    1.900000200
> H     8.536478255   14.197469506    1.900000200
> H     8.796557328   14.740029538    1.470022531
> H     8.903843010    7.263317053    1.900000200
> H     9.333853522    7.865112104    1.900000104
> H    10.337389804   11.897313693    1.900000200
> H    10.337389804   11.897313693    1.159698272
> H    11.875254743    7.592164236    1.900000200
> H    11.875254743    7.592164236    1.159789854
> H    12.855013861   10.528845327    1.900000104
> H    13.347499928    9.977181761    1.900000200
> H    13.219172589   13.478423271    1.900000200
> H    13.734572043   14.009627279    1.900000103
> H    14.487322253    6.851969020    1.900000200
> H    14.917415942    6.250115052    1.900000104
> H     6.940066139    9.364739623    6.900000125
> H     7.624724117    9.644228343    6.900000125
> H    10.946826611   14.224614342    6.900000125
> H    11.296971742   14.316578921    6.254996189
> H    10.215291890    9.474892027    6.900000125
> H    10.470421648    8.779829425    6.900000125
> H    11.189663506    5.129709227    6.900000125
> H    11.534785911    5.019327763    6.254857220
> H    15.233741650   11.814715325    6.900000125
> H    15.814751453   12.273801305    6.900000125
> H     4.826735074   11.740394003    6.900000125
> H     4.577050490   11.478235959    6.254851454
> H     5.268690132    7.298527324    6.900000125
> H     4.535788188    7.197802066    6.900000071
> H    12.680575770   16.193166930    6.900000125
> H    13.274626657   16.635028512    6.900000071
> H     5.540738202    4.825121131    6.900000125
> H     5.540738233    4.825121105    6.160336207
> H    15.783942393    9.119202764    6.900000125
> H    15.783942429    9.119202743    6.159618271
> &END COORD
>
> &VELOCITY
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
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> 0.00000000000      0.00000000000        0.00000000000
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> 0.00000000000      0.00000000000        0.00000000000
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> 0.00000000000      0.00000000000        0.00000000000
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> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
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> 0.00000000000      0.00000000000        0.00000000000
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> 0.00000000000      0.00000000000        0.00000000000
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> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
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> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
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> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000        0.00000000000
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> 0.00000000000      0.00000000000
>  6.8565433576643748714832653873222E-3
> &END VELOCITY
>
>     &KIND C
>       BASIS_SET  DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>
>     &KIND O
>       BASIS_SET   DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>
>         &KIND H
>       BASIS_SET   DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q1
>     &END KIND
>
>   &END SUBSYS
> &END FORCE_EVAL
>
> My output file:
>  DBCSR| Multiplication driver
>    SMM
>  DBCSR| Multiplication stack size
>   1000
>  DBCSR| Multiplication size stacks
>     0
>  DBCSR| Use subcommunicators
>     F
>  DBCSR| Use MPI combined types
>     F
>  DBCSR| Use MPI memory allocation
>      T
>  DBCSR| Use Communication thread
>     T
>  DBCSR| Communication thread load
>    100
>
>
>   **** **** ******  **  PROGRAM STARTED AT               2013-03-28
> 05:51:59.689
>  ***** ** ***  *** **   PROGRAM STARTED ON
> compute-3-2.local
>  **    ****   ******    PROGRAM STARTED BY
>
>  ***** **    ** ** **   PROGRAM PROCESS ID
>  8443
>   **** **  *******  **  PROGRAM STARTED IN
> /home/songkenan/md-cp2k
>
>  CP2K| version string:                CP2K version 2.2.377 (Development
> Version)
>  CP2K| is freely available from
> http://cp2k.berlios.de/
>  CP2K| Program compiled at                          Tue Oct 18 16:59:52
> CST 2011
>  CP2K| Program compiled on
> cluster.csrc.ac.cn
>  CP2K| Program compiled for
>  intel
>  CP2K| Last CVS entry
>
>  CP2K| Input file name
>  md.inp
>
>  GLOBAL| Force Environment number
>      1
>  GLOBAL| Basis set file name
> BASIS_SET
>  GLOBAL| Geminal file name
> BASIS_GEMINAL
>  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
>  PROJECT
>  GLOBAL| Preferred FFT library
> FFTW3
>  GLOBAL| Run type
>     MD
>  GLOBAL| All-to-all communication in single precision
>      F
>  GLOBAL| FFTs using library dependent lengths
>      F
>  GLOBAL| Global print level
>    LOW
>  GLOBAL| Total number of message passing processes
>    36
>  GLOBAL| Number of threads for this process
>      1
>  GLOBAL| This output is from process
>     0
>
>  MEMORY| system memory details [Kb]
>  MEMORY|                        rank 0           min           max
> average
>  MEMORY| MemTotal                    0             0             0
>     0
>  MEMORY| MemFree                     0             0             0
>     0
>  MEMORY| Buffers                     0             0             0
>     0
>  MEMORY| Cached                      0             0             0
>     0
>  MEMORY| Slab                        0             0             0
>     0
>  MEMORY| SReclaimable                0             0             0
>     0
>  MEMORY| MemLikelyFree               0             0             0
>     0
>
>
>  GENERATE|  Preliminary Number of Bonds generated:
>     0
>  GENERATE|  Achieved consistency in connectivity generation.
>  GENERATE|  Number of Bonds generated:
>     0
>  GENERATE|  Number of Bends generated:
>     0
>  GENERATE|  Number of UB 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 - 2011)
>     **
>  **
>     **
>
>  *******************************************************************************
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 32
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 35
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 25
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 26
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 27
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 24
>
>
>
>  *******************************************************
>
>
>  *******************************************************
>
>
>
>
>
>
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 28
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 29
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>  CP2K| Abnormal program termination, stopped by process number 30
>  CP2K| Abnormal program termination, stopped by process number 33
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 34
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 17
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 21
>
>
>  *******************************************************
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 13
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 3
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 7
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 11
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 9
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 15
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 2
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 1
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 4
>  CP2K| Abnormal program termination, stopped by process number 5
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 8
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 10
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 18
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 31
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 14
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 19
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 20
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 22
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 23
>  *** Use the LSD option for an odd number of electrons. ***
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 16
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 0
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 12
>
>
>  *******************************************************
>  *** ERROR in qs_init_subsys (MODULE qs_environment) ***
>  *******************************************************
>
>  *** Use the LSD option for an odd number of electrons. ***
>
>  *** Program stopped at line number 856 of MODULE qs_environment ***
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 6
>   --
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