Dear Sandeep and Others,<br><br>Thank you very much for your attention.<br><br>I changed cell input to be ABC and ALPHA_BETA_GAMMA.<br>It still has the same error.<br>I append the my results this time as following.<br><br>
The similar error was reported previously.<br>It is on the web:<br><a href="https://groups.google.com/forum/?fromgroups#!topic/cp2k/0Rc2d_s7dHM">https://groups.google.com/forum/?fromgroups#!topic/cp2k/0Rc2d_s7dHM</a><br>It says that this error was solved in the latest cp2k version.<br>
<br>My cp2k now is 2.1, as installed by "yum -y install cp2k-smp" on Fedora.<br>If you have the latest version.<br>Could you please test this file on you PC?<br>At present, I still have not succeeded to install latest version by "make ARCH=? VERSION=?" technique.<br>
<br>Thank you very much.<br><br>WANG Riping<br>2012.10.20<br><br><br><br><br><br><br>Error:<br>

##############################################################################################################<br> ************************** Velocities initialization **************************<br> Initial Temperature                                                    300.00 K<br>
 COM velocity:           -0.000000000000     -0.000000000000     -0.000000000000<br> *******************************************************************************<br><br><br> DISTRIBUTION OF THE NEIGHBOR LISTS<br><br>  Total number of particle pairs:                         1432<br>
  Total number of matrix elements:                      242008<br>  Average number of particle pairs:                       1432<br>  Maximum number of particle pairs:                       1432<br>  Average number of matrix element:                     242008<br>
  Maximum number of matrix elements:                    242008<br><br><br> DISTRIBUTION OF THE OVERLAP MATRIX<br><br>  Number  of non-zero blocks:                              568<br>  Percentage non-zero blocks:                            85.29<br>
  Average number of blocks per CPU:                        568<br>  Maximum number of blocks per CPU:                        568<br>  Average number of matrix elements per CPU:             95992<br>  Maximum number of matrix elements per CPU:             95992<br>
<br> Number of electrons:                                                        192<br> Number of occupied orbitals:                                                 96<br> Number of molecular orbitals:                                                96<br>
<br> Number of orbital functions:                                                468<br> *<br> *** 21:56:46 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor  ***<br> ***      0  err=-300  condition FAILED at line 92                          ***<br>
 *<br><br> ===== Routine Calling Stack ===== <br><br>            6 cp_fm_cholesky_decompose<br>            5 init_scf_run<br>            4 qs_energies_scf<br>            3 qs_forces<br>            2 qs_mol_dyn_low<br>            1 CP2K<br>
 CP2K| condition FAILED at line 92<br> CP2K| Abnormal program termination, stopped by process number 0<br>##############################################################################################################<br><br>
<br><br><br>INPUT:<br>
##############################################################################################################<br>&GLOBAL<br>  PRINT_LEVEL MEDIUM<br>  PROJECT QS<br>  RUN_TYPE md<br>&END GLOBAL<br><br><br>&MOTION<br>
  &MD<br>    ENSEMBLE NPT_F<br>    STEPS 200000<br>    TIMESTEP 0.1<br>    TEMPERATURE 300.0<br>    &BAROSTAT<br>      PRESSURE 0<br>      TIMECON 1000<br>    &END BAROSTAT<br>    &THERMOSTAT<br>       TYPE CSVR<br>
       &CSVR<br>       &END<br>    &END<br>  &END MD<br>&END MOTION<br><br><br>&EXT_RESTART<br>  #EXTERNAL_FILE ar108-1_122000.restart<br>&END<br><br><br>&FORCE_EVAL<br>  METHOD Quickstep<br>
  &DFT<br>    POTENTIAL_FILE_NAME ../BASIS_POTENTIALS/GTH_POTENTIALS <br>    BASIS_SET_FILE_NAME ../BASIS_POTENTIALS/GTH_BASIS_SETS<br>    &POISSON<br>      PERIODIC XYZ<br>      POISSON_SOLVER PERIODIC<br>    &END POISSON<br>
    &MGRID <br>      #CUTOFF 100<br>    &END MGRID<br>    &QS<br>      EPS_DEFAULT 1.0E-4<br>      MAP_CONSISTENT<br>      EXTRAPOLATION PS<br>      EXTRAPOLATION_ORDER 3<br>    &END QS<br>    &SCF <br>
      &DIAGONALIZATION<br>      &END DIAGONALIZATION<br>    &END SCF<br>    &XC<br>      &XC_FUNCTIONAL PBE<br>      &END XC_FUNCTIONAL<br>    &END XC<br>  &END DFT<br>  &SUBSYS<br>    &CELL <br>
      ABC 8.697 11.140 4.904<br>      ALPHA_BETA_GAMMA  88.462  87.448 89.136<br>      PERIODIC XYZ<br>      CELL_FILE_FORMAT XSC<br>    &END CELL<br>    &COORD<br>   Al   2.272441    5.716362    2.258933<br>   Al   6.701078    5.444767    2.961950<br>
   Al   4.594789    1.766339    1.377873<br>   Al   4.414961    9.086219    3.890933<br>   Al   0.325166    9.208521    1.421599<br>   Al   0.166961    2.013187    3.821063<br>    P   6.646680   -0.094195    0.168969<br>    P   2.247804    0.085577    0.048957<br>
    P   4.733446    7.285499    1.333395<br>    P   4.125703    3.854144    3.781088<br>    P   0.125647    3.792510    1.276126<br>    P   0.160131    7.465157    3.822137<br>    O   6.185094    1.138023    1.011970<br>    O   3.143102   10.177186    4.332601<br>
    O   7.454360    9.952392    1.216611<br>    O   1.728330    1.263753    4.101035<br>    O   5.933125   10.393279    4.280505<br>    O   3.270454    0.769919    1.028968<br>    O   7.825245    0.702787    4.168107<br>    O   1.450469   10.540262    1.146482<br>
    O   4.987729    7.719635    4.772262<br>    O   3.835850    3.257985    0.323345<br>    O   8.578295    3.476096    4.959069<br>    O   0.776793    7.743520    0.356778<br>    O   4.357196    8.611037    2.117284<br>    O   4.749336    2.628432    2.927920<br>
    O   0.500630    2.479805    2.118974<br>    O   8.579670    8.801275    3.168353<br>    O   5.929024    6.733325    2.130605<br>    O   2.713757    4.398217    3.204426<br>    O   7.533913    4.361312    1.961746<br>    O   1.132160    6.439731    3.202620<br>
    O   3.538469    6.234076    1.259790<br>    O   5.153099    4.908516    3.591269<br>    O   1.148543    4.947291    1.103705<br>    O   7.481363    6.726587    4.094915<br>    &END COORD<br>    &KIND Al<br>      BASIS_SET DZVP-GTH<br>
      POTENTIAL GTH-PBE-q3<br>    &END KIND<br>    &KIND P<br>      BASIS_SET DZVP-GTH<br>      POTENTIAL GTH-PBE-q5<br>    &END KIND<br>    &KIND O<br>      BASIS_SET DZVP-GTH<br>      POTENTIAL GTH-PBE-q6<br>
    &END KIND<br>  &END SUBSYS<br>  STRESS_TENSOR ANALYTICAL<br>&END FORCE_EVAL<br>##############################################################################################################<br><br><br><div class="gmail_quote">
On 20 October 2012 18:48, Sandeep Kumar Reddy <span dir="ltr"><<a href="mailto:kuma...@gmail.com" target="_blank">kuma...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Hi,<div>   It looks like error came from cell parameters.  Can you instead specify cell parameters as</div><div><br></div><div>ABC  a b c alpha beta gamma</div><div><br></div><div>and try. I will work.</div><div><br></div>

<div>Regards,</div><div>Sandeep<br><br><div class="gmail_quote"><div><div class="h5">On Sat, Oct 20, 2012 at 3:05 PM, Riping Wang <span dir="ltr"><<a href="mailto:wang.ri...@gmail.com" target="_blank">wang.ri...@gmail.com</a>></span> wrote:<br>

</div></div><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="h5">Dear cp2k Forum,<br><br>I am using cp2k-2.1 in parallel, which is installed in fedora by yum install cp2k-smp.<br>
I have the error, appended following.<br>
Any one can give help?<br><br><br>Thank you very much.<br><br>WANG Riping<br>
2012.10.20<br><br><br><br><br><br><br>ERROR report:<br>############################################################################################<br> DISTRIBUTION OF THE OVERLAP MATRIX<br><br>  Number  of non-zero blocks:                              571<br>


  Percentage non-zero blocks:                            85.74<br>  Average number of blocks per CPU:                        571<br>  Maximum number of blocks per CPU:                        571<br>  Average number of matrix elements per CPU:             96499<br>


  Maximum number of matrix elements per CPU:             96499<br><br> Number of electrons:                                                        192<br> Number of occupied orbitals:                                                 96<br>


 Number of molecular orbitals:                                                96<br><br> Number of orbital functions:                                                468<br> *<br> *** 13:23:51 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor  ***<br>


 ***      0  err=-300  condition FAILED at line 92                          ***<br> *<br><br> ===== Routine Calling Stack ===== <br><br>            6 cp_fm_cholesky_decompose<br>            5 init_scf_run<br>            4 qs_energies_scf<br>


            3 qs_forces<br>            2 qs_mol_dyn_low<br>            1 CP2K<br> CP2K| condition FAILED at line 92<br> CP2K| Abnormal program termination, stopped by process number 0<br><br>
############################################################################################<br><br><br><br>APPENDIX: inputfile<br>
############################################################################################<br>&GLOBAL<br>  PRINT_LEVEL MEDIUM<br>  PROJECT QS<br>  RUN_TYPE md<br>&END GLOBAL<br><br><br>&MOTION<br>  &MD<br>


    ENSEMBLE NPT_F<br>    STEPS 200000<br>    TIMESTEP 0.1<br>    TEMPERATURE 300.0<br>    &BAROSTAT<br>      PRESSURE 0<br>      TIMECON 1000<br>    &END BAROSTAT<br>    &THERMOSTAT<br>       TYPE CSVR<br>       &CSVR<br>


       &END<br>    &END<br>  &END MD<br>&END MOTION<br><br><br>&EXT_RESTART<br>  #EXTERNAL_FILE ar108-1_122000.restart<br>&END<br><br><br>&FORCE_EVAL<br>  METHOD Quickstep<br>  &DFT<br>    POTENTIAL_FILE_NAME ../GTH_POTENTIALS <br>


    BASIS_SET_FILE_NAME ../GTH_BASIS_SETS<br>    &POISSON<br>      PERIODIC XYZ<br>      POISSON_SOLVER PERIODIC<br>    &END POISSON<br>    &MGRID <br>      #CUTOFF 100<br>    &END MGRID<br>    &QS<br>


      EPS_DEFAULT 1.0E-4<br>      MAP_CONSISTENT<br>      EXTRAPOLATION PS<br>      EXTRAPOLATION_ORDER 3<br>    &END QS<br>    &SCF <br>    &END SCF<br>    &XC<br>      &XC_FUNCTIONAL PBE<br>      &END XC_FUNCTIONAL<br>


    &END XC<br>  &END DFT<br>  &SUBSYS<br>    &CELL<br>A 8.694563   -0.036703    0.192249<br>B 0.211813   11.136991    0.143061<br>C 0.110294    <a href="tel:0.066545%C2%A0%C2%A0%C2%A0%204.902248" value="+810665454902248" target="_blank">0.066545    4.902248</a><br>
      PERIODIC XYZ<br>      CELL_FILE_FORMAT XSC<br>

    &END CELL<br>    &COORD<br>   Al   2.272441    5.716362    2.258933<br>   Al   6.701078    5.444767    2.961950<br>   Al   4.594789    1.766339    1.377873<br>   Al   4.414961    9.086219    3.890933<br>   Al   0.325166    9.208521    1.421599<br>


   Al   0.166961    2.013187    3.821063<br>    P   6.646680   -0.094195    0.168969<br>    P   2.247804    0.085577    0.048957<br>    P   4.733446    7.285499    1.333395<br>    P   4.125703    3.854144    3.781088<br>

    P   0.125647    3.792510    1.276126<br>
    P   0.160131    7.465157    3.822137<br>    O   6.185094    1.138023    1.011970<br>    O   3.143102   10.177186    4.332601<br>    O   7.454360    9.952392    1.216611<br>    O   1.728330    1.263753    4.101035<br>

    O   5.933125   10.393279    4.280505<br>
    O   3.270454    0.769919    1.028968<br>    O   7.825245    0.702787    4.168107<br>    O   1.450469   10.540262    1.146482<br>    O   4.987729    7.719635    4.772262<br>    O   3.835850    3.257985    0.323345<br>

    O   8.578295    3.476096    4.959069<br>
    O   0.776793    7.743520    0.356778<br>    O   4.357196    8.611037    2.117284<br>    O   4.749336    2.628432    2.927920<br>    O   0.500630    2.479805    2.118974<br>    O   8.579670    8.801275    3.168353<br>

    O   5.929024    6.733325    2.130605<br>
    O   2.713757    4.398217    3.204426<br>    O   7.533913    4.361312    1.961746<br>    O   1.132160    6.439731    3.202620<br>    O   3.538469    6.234076    1.259790<br>    O   5.153099    4.908516    3.591269<br>

    O   1.148543    4.947291    1.103705<br>
    O   7.481363    6.726587    4.094915<br>    &END COORD<br>    &KIND Al<br>      BASIS_SET DZVP-GTH<br>      POTENTIAL GTH-PBE-q3<br>    &END KIND<br>    &KIND P<br>      BASIS_SET DZVP-GTH<br>      POTENTIAL GTH-PBE-q5<br>


    &END KIND<br>    &KIND O<br>      BASIS_SET DZVP-GTH<br>      POTENTIAL GTH-PBE-q6<br>    &END KIND<br>  &END SUBSYS<br>  STRESS_TENSOR ANALYTICAL<br>&END FORCE_EVAL<br>
############################################################################################</div></div><span><font color="#888888"><div><div class="h5"><br clear="all"><br>-- <br><div>******************************************************************************<br>

WANG Riping<br>
Ph.D student, </div>
<div>Institute for Study of the Earth's Interior,Okayama University,<br>827 Yamada, Misasa, Tottori-ken 682-0193, Japan<br>Tel: <a href="tel:%2B81-858-43-3739" value="+81858433739" target="_blank">+81-858-43-3739</a>(Office), <a href="tel:%2B81-858-43-1215" value="+81858431215" target="_blank">+81-858-43-1215</a>(Inst)</div>

<div>E-mail: <a href="mailto:wang.ri...@gmail.com" target="_blank">wang.ri...@gmail.com</a><br>******************************************************************************<br><br><br></div><br>

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</font></span></blockquote></div><br><br clear="all"><br>-- <br><div>******************************************************************************<br>WANG Riping<br>Ph.D student, </div>
<div>Institute for Study of the Earth's Interior,Okayama University,<br>827 Yamada, Misasa, Tottori-ken 682-0193, Japan<br>Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)</div>
<div>E-mail: <a href="mailto:wang.ri...@gmail.com" target="_blank">wang.ri...@gmail.com</a><br>******************************************************************************<br><br><br></div><br>