[CP2K:1685] Re: PM6 - MTD - Matrix diagonalization failed
Laino Teodoro
teodor... at gmail.com
Wed Dec 24 16:04:22 UTC 2008
Hi Francesco,
that was a perfect job. it took only 5 minutes to find out that there
were no particular errors in your setup.
What you observe is something numerical connected to the
diagonalization..
I wanted to be sure as well that your geometry had no particular
problems.
So the only solution to override your problem is switching to &OT for
the SCF:
&SCF
SCF_GUESS MOPAC
EPS_SCF 1.0E-06
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
N_DIIS 7
&END
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
The other suggestion I have is to use analytical_gradients. The run
will be much faster.
Hope this helps!
Have nice holidays!
Teo
On 24 Dec 2008, at 16:34, Francesco Ragone wrote:
> Hi Teo, Hi to everybody
>
> above all I wish to the cp2k google group good festivities ad a
> GREAT 2009.
>
>
>
> I think I've done all what you asked for.
> I've redone the jobs three times to be more sure I'm not doing
> errors.
>
> In this case I've used a cp2k.sopt compiled on December 18th
> on a intel xeon quad core
> fortran compiler = ifort 10.0.0.25
> (but I get the problem also with a parallel version compiled on
> July 20th 2008).
>
>
> I've attached a tar.gz archive in this message.
> In the tar you will find every file you need (input. restart and
> the little output of a restarted job that shows the error I
> obtained). The job runs just for few seconds and stops everytime at
> the step 83819.
>
> Here the arch file I've used to compile the cp2k.sopt.
>
> ###############
> # arch file sopt
> ###############
> INTEL_INC= /home/programs/intel/64/fce/10.0.025/include/
> CC = cc
> CPP =
> FC = ifort
> LD = ifort
> AR = ar -r
> DFLAGS = -D__INTEL -D__FFTSG -D__FFTW3
> CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC)
> FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC) -O2 -xW -heap-
> arrays 64 -fpp -free
> LDFLAGS = $(FCFLAGS)
>
> LIBS = -L$(MKL_LIB) $(MKL_LIB)/libmkl_lapack.a $(MKL_LIB)/
> libmkl_em64t.a $(MKL_LIB)/libguide.a -lpthread $(FFTW3_LIB)/libfftw3.a
>
> OBJECTS_ARCHITECTURE = machine_intel.o
>
> ####################################
>
> Thanks for all,
> Francesco Ragone
>
>
>
> 2008/12/19 Teodoro Laino <teodor... at gmail.com>
>
> 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
> > >
> >
>
>
>
>
>
> >
> <TRY.tar.gz>
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