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 <div class="gmail_quote">2008/12/19 Teodoro Laino <<a href="mailto:teodor...@gmail.com" target="_blank">teodor...@gmail.com</a>> <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> 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 <div><div></div><div> 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 > > > </div></div></blockquote></div>