[CP2K:1666] Re: PM6 - MTD - Matrix diagonalization failed

Teodoro Laino teodor... at gmail.com
Fri Dec 19 13:01:41 UTC 2008


Is there any reason why you didn't put somewhere your restart file?
Let's iterate once more.. now with detailed instructions..
0) Take your input and your restart.. First (step 1-4) check that the 
file you send can EXACTLY reproduce the same error message you claim to 
see.
1) Create a new directory..
2) put there the input and the restart file and all other files needed 
to run CP2K
3) run CP2K in the newly created directory (modify the input in order to 
have the path pointing to this local directory!)
4) Is the error reproducible ?
     YES) Great! clean the directory from possible files created by your 
very last run.
               Archive the whole directory and GZIP it.
     NO) That's bad.. something is wrong.. go back to 0 checking that 
you are really doing something meaningful.

5) Very good! You reached already point Nr.5! What should you do now 
with the .tar.gz ?
     Two options:
      -) Attach it to your message (ok.. if you use the browser to read 
google groups you can't attach file.. if you use a standard mail program 
like pine or gmail or thunderbird or OS/X Mail or Outlook you CAN!)
      -) Load the gzipped archive in the File section of the cp2k google 
group.
6) Send an acknowledgment message saying where is your archived directory.

Teo

Francesco wrote:
> I'm sorry, I wrongly though sending all the input could be more
> "wasting time"...
>
> Here the input
> &EXT_RESTART
>    RESTART_FILE_NAME cp2k-1.restart
> &END EXT_RESTART
> &MOTION
>   &MD
>     COMVEL_TOL 1E-08
>     ANGVEL_ZERO T
>     ENSEMBLE NVT
>     STEPS 100000
>     TIMESTEP 0.5
>     TEMPERATURE 300.0
>     &THERMOSTAT
>        TYPE NOSE
>        REGION GLOBAL
>        &NOSE
>          LENGTH 4
>          TIMECON 10
>        &END NOSE
>     &END THERMOSTAT
>   &END MD
>   &FREE_ENERGY
>     METHOD METADYN
>     &METADYN
>       DO_HILLS T
>       LAGRANGE T
>       WW 0.002
>       TEMPERATURE 300.0
>       NT_HILLS 150
>       &METAVAR
>         MASS 10.0
>         WIDTH 0.15
>         LAMBDA 0.3
>         COLVAR 1
>       &END METAVAR
>       &METAVAR
>         MASS 10.0
>         WIDTH 0.15
>         LAMBDA 0.3
>         COLVAR 2
>       &END METAVAR
>       &PRINT
>         &COLVAR
>           FILENAME =colvar
>         &END COLVAR
>       &END PRINT
>     &END METADYN
>   &END FREE_ENERGY
>   &PRINT
>     &TRAJECTORY
>       &EACH
>         MD 20
>       &END EACH
>     &END TRAJECTORY
>     &VELOCITIES
>       &EACH
>         MD 20
>       &END EACH
>     &END VELOCITIES
>     &RESTART
>       &EACH
>         MD 200
>       &END EACH
>     &END RESTART
>   &END PRINT
>   &GEO_OPT
>   &END GEO_OPT
> &END MOTION
> &FORCE_EVAL
>   METHOD QS
>   &DFT
>      &POISSON
>        POISSON_SOLVER WAVELET
>        PERIODIC NONE
>      &END POISSON
>     &QS
>       METHOD PM6
>       &SE
>         ANALYTICAL_GRADIENTS F
>         STO_NG 6
>       &END SE
>     &END QS
>     &SCF
>       SCF_GUESS MOPAC
>       EPS_SCF 1.0E-06
>       &PRINT
>         &RESTART OFF
>         &END RESTART
>       &END PRINT
>     &END SCF
>   &END DFT
>   &SUBSYS
>     &TOPOLOGY
>        CENTER_COORDINATES T
>     &END TOPOLOGY
>     &CELL
>       ABC 26.0 26.0 26.0
>       PERIODIC NONE
>     &END CELL
>     &COORD
>     &END COORD
>     &VELOCITY
>     &END VELOCITY
>     &COLVAR
>       &DISTANCE
>          ATOMS 27 26
>       &END DISTANCE
>     &END COLVAR
>     &COLVAR
>       &DISTANCE
>          ATOMS 27 28
>       &END DISTANCE
>     &END COLVAR
>   &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>   PROJECT_NAME cp2k
>   RUN_TYPE MD
>   PRINT_LEVEL LOW
> &END GLOBAL
>
>
> The starting geometry is below, but clearly this input takes the
> geometry into the restart
>
>   C     -3.904899    -0.845867    -0.830939
>   C     -3.115406    -0.890307     0.340835
>   C     -3.599451    -0.396334     1.574198
>   C     -4.887541     0.183271     1.591096
>   C     -5.680774     0.296956     0.432897
>   C     -5.169421    -0.219199    -0.765951
>   N     -1.846646    -1.569609     0.286082
>   C     -0.611450    -1.029407     0.125897
>   N      0.335642    -1.985359     0.351002
>   C     -0.276835    -3.263182     0.758183
>   C     -1.773350    -2.980331     0.698344
>   Ru    -0.339300     0.882278    -0.430166
>   Cl    -0.282438    -0.254470    -2.628559
>   C      1.776854    -1.939823     0.269209
>   C      2.412861    -2.373622    -0.928990
>   C      3.820023    -2.491550    -0.925595
>   C      4.589296    -2.256854     0.224169
>   C      3.917252    -1.869031     1.397277
>   C      2.521229    -1.720698     1.456678
>   C      1.629186    -2.691156    -2.186777
>   C      6.096313    -2.431016     0.215235
>   C      1.859430    -1.404193     2.775865
>   C     -2.777112    -0.420383     2.831776
>   C     -7.031509     0.964005     0.485639
>   C     -3.454780    -1.508923    -2.106033
>   C      1.120594     2.015943    -1.309491
>   C     -0.116796     2.948894    -1.432620
>   C     -1.489295     2.182081    -1.404068
>   C      2.290728     2.468518    -0.512745
>   C      3.449983     1.654335    -0.519204
>   C      4.609490     2.043789     0.167814
>   C      4.641980     3.255113     0.872610
>   C      3.509486     4.084132     0.872232
>   C      2.348172     3.700326     0.179906
>   Cl    -0.517640     1.922871     1.679461
>   H      1.413717     1.582114    -2.293686
>   H      3.433486     0.701297    -1.068882
>   H      5.508413     1.395315     0.136859
>   H      5.543403     3.551922     1.418539
>   H      3.529550     5.046502     1.410689
>   H      1.489871     4.379851     0.167420
>   H     -2.307121    -3.614375    -0.029110
>   H      0.046893    -4.066343     0.075271
>   H     -2.273125     2.696615    -0.823622
>   H     -1.821294     1.827685    -2.396489
>   H     -0.080799     3.467930    -2.414564
>   H     -0.102597     3.703587    -0.626201
>   H      4.325133    -2.804227    -1.857099
>   H      4.497666    -1.714829     2.329436
>   H     -5.272016     0.571138     2.545068
>   H     -5.771895    -0.146649    -1.689732
>   H     -2.308490    -1.408118     3.020504
>   H     -1.953357     0.319217     2.766190
>   H     -3.405589    -0.167401     3.713717
>   H     -7.639595     0.722379    -0.408070
>   H     -7.597934     0.653831     1.384041
>   H     -6.930373     2.075036     0.533473
>   H     -4.020510    -1.114678    -2.969242
>   H     -2.373731    -1.364006    -2.302804
>   H     -3.653448    -2.595613    -2.061599
>   H      1.252096    -2.268281     3.137155
>   H      2.615839    -1.182339     3.556384
>   H      1.188145    -0.532863     2.710485
>   H      0.997535    -1.831859    -2.492754
>   H      2.305975    -2.949553    -3.015588
>   H      0.940929    -3.553412    -2.045529
>   H      6.622210    -1.481323     0.447628
>   H      6.421685    -3.163141     0.980358
>   H      6.463369    -2.784327    -0.765285
>   H     -2.274158    -3.108035     1.673925
>   H      0.072158    -3.534256     1.770801
> >
>   




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