<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "> Hi Francesco,<div><br></div><div>that was a perfect job. it took only 5 minutes to find out that there were no particular errors in your setup.</div><div>What you observe is something numerical connected to the diagonalization.. </div><div><br></div><div>I wanted to be sure as well that your geometry had no particular problems.</div><div><br></div><div>So the only solution to override your problem is switching to &OT for the SCF:</div><div><br></div><div><div> &SCF</div><div> SCF_GUESS MOPAC</div><div> EPS_SCF 1.0E-06</div><div> &OT</div><div> PRECONDITIONER FULL_SINGLE_INVERSE</div><div> MINIMIZER DIIS</div><div> N_DIIS 7</div><div> &END</div><div> &PRINT</div><div> &RESTART OFF</div><div> &END RESTART</div><div> &END PRINT</div><div> &END SCF</div><div><br></div><div>The other suggestion I have is to use analytical_gradients. The run will be much faster.</div><div>Hope this helps!</div><div>Have nice holidays!</div><div>Teo</div><div><br></div><div><div>On 24 Dec 2008, at 16:34, Francesco Ragone wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Hi Teo, Hi to everybody<br><br>above all I wish to the cp2k google group good festivities ad a GREAT 2009.<br><br><br><br>I think I've done all what you asked for.<br>I've redone the jobs three times to be more sure I'm not doing errors.<br> <br>In this case I've used a cp2k.sopt compiled on December 18th<br>on a intel xeon quad core <br>fortran compiler = ifort 10.0.0.25<br> (but I get the problem also with a parallel version compiled on July 20th 2008).<br> <br><br> I've attached a tar.gz archive in this message.<br>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.<br> <br>Here the arch file I've used to compile the cp2k.sopt.<br><br>###############<br># arch file sopt<br>###############<br>INTEL_INC= /home/programs/intel/64/fce/10.0.025/include/<br>CC = cc<br>CPP =<br>FC = ifort<br> LD = ifort<br>AR = ar -r<br>DFLAGS = -D__INTEL -D__FFTSG -D__FFTW3<br>CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC)<br>FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC) -O2 -xW -heap-arrays 64 -fpp -free<br> LDFLAGS = $(FCFLAGS)<br><br>LIBS = -L$(MKL_LIB) $(MKL_LIB)/libmkl_lapack.a $(MKL_LIB)/libmkl_em64t.a $(MKL_LIB)/libguide.a -lpthread $(FFTW3_LIB)/libfftw3.a<br><br>OBJECTS_ARCHITECTURE = machine_intel.o<br><br>####################################<br> <br>Thanks for all,<br>Francesco Ragone<br><br><br><br><div class="gmail_quote">2008/12/19 Teodoro Laino <span dir="ltr"><<a href="mailto:teodor...@gmail.com" target="_blank">teodor...@gmail.com</a>></span><br> <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br> Is there any reason why you didn't put somewhere your restart file?<br> Let's iterate once more.. now with detailed instructions..<br> 0) Take your input and your restart.. First (step 1-4) check that the<br> file you send can EXACTLY reproduce the same error message you claim to<br> see.<br> 1) Create a new directory..<br> 2) put there the input and the restart file and all other files needed<br> to run CP2K<br> 3) run CP2K in the newly created directory (modify the input in order to<br> have the path pointing to this local directory!)<br> 4) Is the error reproducible ?<br> YES) Great! clean the directory from possible files created by your<br> very last run.<br> Archive the whole directory and GZIP it.<br> NO) That's bad.. something is wrong.. go back to 0 checking that<br> you are really doing something meaningful.<br> <br> 5) Very good! You reached already point Nr.5! What should you do now<br> with the .tar.gz ?<br> Two options:<br> -) Attach it to your message (ok.. if you use the browser to read<br> google groups you can't attach file.. if you use a standard mail program<br> like pine or gmail or thunderbird or OS/X Mail or Outlook you CAN!)<br> -) Load the gzipped archive in the File section of the cp2k google<br> group.<br> 6) Send an acknowledgment message saying where is your archived directory.<br> <br> Teo<br> <div><div></div><div><br> Francesco wrote:<br> > I'm sorry, I wrongly though sending all the input could be more<br> > "wasting time"...<br> ><br> > Here the input<br> > &EXT_RESTART<br> > RESTART_FILE_NAME cp2k-1.restart<br> > &END EXT_RESTART<br> > &MOTION<br> > &MD<br> > COMVEL_TOL 1E-08<br> > ANGVEL_ZERO T<br> > ENSEMBLE NVT<br> > STEPS 100000<br> > TIMESTEP 0.5<br> > TEMPERATURE 300.0<br> > &THERMOSTAT<br> > TYPE NOSE<br> > REGION GLOBAL<br> > &NOSE<br> > LENGTH 4<br> > TIMECON 10<br> > &END NOSE<br> > &END THERMOSTAT<br> > &END MD<br> > &FREE_ENERGY<br> > METHOD METADYN<br> > &METADYN<br> > DO_HILLS T<br> > LAGRANGE T<br> > WW 0.002<br> > TEMPERATURE 300.0<br> > NT_HILLS 150<br> > &METAVAR<br> > MASS 10.0<br> > WIDTH 0.15<br> > LAMBDA 0.3<br> > COLVAR 1<br> > &END METAVAR<br> > &METAVAR<br> > MASS 10.0<br> > WIDTH 0.15<br> > LAMBDA 0.3<br> > COLVAR 2<br> > &END METAVAR<br> > &PRINT<br> > &COLVAR<br> > FILENAME =colvar<br> > &END COLVAR<br> > &END PRINT<br> > &END METADYN<br> > &END FREE_ENERGY<br> > &PRINT<br> > &TRAJECTORY<br> > &EACH<br> > MD 20<br> > &END EACH<br> > &END TRAJECTORY<br> > &VELOCITIES<br> > &EACH<br> > MD 20<br> > &END EACH<br> > &END VELOCITIES<br> > &RESTART<br> > &EACH<br> > MD 200<br> > &END EACH<br> > &END RESTART<br> > &END PRINT<br> > &GEO_OPT<br> > &END GEO_OPT<br> > &END MOTION<br> > &FORCE_EVAL<br> > METHOD QS<br> > &DFT<br> > &POISSON<br> > POISSON_SOLVER WAVELET<br> > PERIODIC NONE<br> > &END POISSON<br> > &QS<br> > METHOD PM6<br> > &SE<br> > ANALYTICAL_GRADIENTS F<br> > STO_NG 6<br> > &END SE<br> > &END QS<br> > &SCF<br> > SCF_GUESS MOPAC<br> > EPS_SCF 1.0E-06<br> > &PRINT<br> > &RESTART OFF<br> > &END RESTART<br> > &END PRINT<br> > &END SCF<br> > &END DFT<br> > &SUBSYS<br> > &TOPOLOGY<br> > CENTER_COORDINATES T<br> > &END TOPOLOGY<br> > &CELL<br> > ABC 26.0 26.0 26.0<br> > PERIODIC NONE<br> > &END CELL<br> > &COORD<br> > &END COORD<br> > &VELOCITY<br> > &END VELOCITY<br> > &COLVAR<br> > &DISTANCE<br> > ATOMS 27 26<br> > &END DISTANCE<br> > &END COLVAR<br> > &COLVAR<br> > &DISTANCE<br> > ATOMS 27 28<br> > &END DISTANCE<br> > &END COLVAR<br> > &END SUBSYS<br> > &END FORCE_EVAL<br> > &GLOBAL<br> > PROJECT_NAME cp2k<br> > RUN_TYPE MD<br> > PRINT_LEVEL LOW<br> > &END GLOBAL<br> ><br> ><br> > The starting geometry is below, but clearly this input takes the<br> > geometry into the restart<br> ><br> > C -3.904899 -0.845867 -0.830939<br> > C -3.115406 -0.890307 0.340835<br> > C -3.599451 -0.396334 1.574198<br> > C -4.887541 0.183271 1.591096<br> > C -5.680774 0.296956 0.432897<br> > C -5.169421 -0.219199 -0.765951<br> > N -1.846646 -1.569609 0.286082<br> > C -0.611450 -1.029407 0.125897<br> > N 0.335642 -1.985359 0.351002<br> > C -0.276835 -3.263182 0.758183<br> > C -1.773350 -2.980331 0.698344<br> > Ru -0.339300 0.882278 -0.430166<br> > Cl -0.282438 -0.254470 -2.628559<br> > C 1.776854 -1.939823 0.269209<br> > C 2.412861 -2.373622 -0.928990<br> > C 3.820023 -2.491550 -0.925595<br> > C 4.589296 -2.256854 0.224169<br> > C 3.917252 -1.869031 1.397277<br> > C 2.521229 -1.720698 1.456678<br> > C 1.629186 -2.691156 -2.186777<br> > C 6.096313 -2.431016 0.215235<br> > C 1.859430 -1.404193 2.775865<br> > C -2.777112 -0.420383 2.831776<br> > C -7.031509 0.964005 0.485639<br> > C -3.454780 -1.508923 -2.106033<br> > C 1.120594 2.015943 -1.309491<br> > C -0.116796 2.948894 -1.432620<br> > C -1.489295 2.182081 -1.404068<br> > C 2.290728 2.468518 -0.512745<br> > C 3.449983 1.654335 -0.519204<br> > C 4.609490 2.043789 0.167814<br> > C 4.641980 3.255113 0.872610<br> > C 3.509486 4.084132 0.872232<br> > C 2.348172 3.700326 0.179906<br> > Cl -0.517640 1.922871 1.679461<br> > H 1.413717 1.582114 -2.293686<br> > H 3.433486 0.701297 -1.068882<br> > H 5.508413 1.395315 0.136859<br> > H 5.543403 3.551922 1.418539<br> > H 3.529550 5.046502 1.410689<br> > H 1.489871 4.379851 0.167420<br> > H -2.307121 -3.614375 -0.029110<br> > H 0.046893 -4.066343 0.075271<br> > H -2.273125 2.696615 -0.823622<br> > H -1.821294 1.827685 -2.396489<br> > H -0.080799 3.467930 -2.414564<br> > H -0.102597 3.703587 -0.626201<br> > H 4.325133 -2.804227 -1.857099<br> > H 4.497666 -1.714829 2.329436<br> > H -5.272016 0.571138 2.545068<br> > H -5.771895 -0.146649 -1.689732<br> > H -2.308490 -1.408118 3.020504<br> > H -1.953357 0.319217 2.766190<br> > H -3.405589 -0.167401 3.713717<br> > H -7.639595 0.722379 -0.408070<br> > H -7.597934 0.653831 1.384041<br> > H -6.930373 2.075036 0.533473<br> > H -4.020510 -1.114678 -2.969242<br> > H -2.373731 -1.364006 -2.302804<br> > H -3.653448 -2.595613 -2.061599<br> > H 1.252096 -2.268281 3.137155<br> > H 2.615839 -1.182339 3.556384<br> > H 1.188145 -0.532863 2.710485<br> > H 0.997535 -1.831859 -2.492754<br> > H 2.305975 -2.949553 -3.015588<br> > H 0.940929 -3.553412 -2.045529<br> > H 6.622210 -1.481323 0.447628<br> > H 6.421685 -3.163141 0.980358<br> > H 6.463369 -2.784327 -0.765285<br> > H -2.274158 -3.108035 1.673925<br> > H 0.072158 -3.534256 1.770801<br> > ><br> ><br> <br> <br> <br> </div></div></blockquote></div><br> <br> <br> <br><span><TRY.tar.gz></span></blockquote></div><br></div></body></html>