Dear Sandeep and Others, Thank you very much for your attention. I changed cell input to be ABC and ALPHA_BETA_GAMMA. It still has the same error. I append the my results this time as following. The similar error was reported previously. It is on the web: <a href="https://groups.google.com/forum/?fromgroups#!topic/cp2k/0Rc2d_s7dHM">https://groups.google.com/forum/?fromgroups#!topic/cp2k/0Rc2d_s7dHM</a> It says that this error was solved in the latest cp2k version. My cp2k now is 2.1, as installed by "yum -y install cp2k-smp" on Fedora. If you have the latest version. Could you please test this file on you PC? At present, I still have not succeeded to install latest version by "make ARCH=? VERSION=?" technique. Thank you very much. WANG Riping 2012.10.20 Error: ############################################################################################################## ************************** Velocities initialization ************************** Initial Temperature 300.00 K COM velocity: -0.000000000000 -0.000000000000 -0.000000000000 ******************************************************************************* DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 1432 Total number of matrix elements: 242008 Average number of particle pairs: 1432 Maximum number of particle pairs: 1432 Average number of matrix element: 242008 Maximum number of matrix elements: 242008 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 568 Percentage non-zero blocks: 85.29 Average number of blocks per CPU: 568 Maximum number of blocks per CPU: 568 Average number of matrix elements per CPU: 95992 Maximum number of matrix elements per CPU: 95992 Number of electrons: 192 Number of occupied orbitals: 96 Number of molecular orbitals: 96 Number of orbital functions: 468 * *** 21:56:46 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor *** *** 0 err=-300 condition FAILED at line 92 *** * ===== Routine Calling Stack ===== 6 cp_fm_cholesky_decompose 5 init_scf_run 4 qs_energies_scf 3 qs_forces 2 qs_mol_dyn_low 1 CP2K CP2K| condition FAILED at line 92 CP2K| Abnormal program termination, stopped by process number 0 ############################################################################################################## INPUT: ############################################################################################################## &GLOBAL PRINT_LEVEL MEDIUM PROJECT QS RUN_TYPE md &END GLOBAL &MOTION &MD ENSEMBLE NPT_F STEPS 200000 TIMESTEP 0.1 TEMPERATURE 300.0 &BAROSTAT PRESSURE 0 TIMECON 1000 &END BAROSTAT &THERMOSTAT TYPE CSVR &CSVR &END &END &END MD &END MOTION &EXT_RESTART #EXTERNAL_FILE ar108-1_122000.restart &END &FORCE_EVAL METHOD Quickstep &DFT POTENTIAL_FILE_NAME ../BASIS_POTENTIALS/GTH_POTENTIALS BASIS_SET_FILE_NAME ../BASIS_POTENTIALS/GTH_BASIS_SETS &POISSON PERIODIC XYZ POISSON_SOLVER PERIODIC &END POISSON &MGRID #CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-4 MAP_CONSISTENT EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &SCF &DIAGONALIZATION &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 8.697 11.140 4.904 ALPHA_BETA_GAMMA 88.462 87.448 89.136 PERIODIC XYZ CELL_FILE_FORMAT XSC &END CELL &COORD Al 2.272441 5.716362 2.258933 Al 6.701078 5.444767 2.961950 Al 4.594789 1.766339 1.377873 Al 4.414961 9.086219 3.890933 Al 0.325166 9.208521 1.421599 Al 0.166961 2.013187 3.821063 P 6.646680 -0.094195 0.168969 P 2.247804 0.085577 0.048957 P 4.733446 7.285499 1.333395 P 4.125703 3.854144 3.781088 P 0.125647 3.792510 1.276126 P 0.160131 7.465157 3.822137 O 6.185094 1.138023 1.011970 O 3.143102 10.177186 4.332601 O 7.454360 9.952392 1.216611 O 1.728330 1.263753 4.101035 O 5.933125 10.393279 4.280505 O 3.270454 0.769919 1.028968 O 7.825245 0.702787 4.168107 O 1.450469 10.540262 1.146482 O 4.987729 7.719635 4.772262 O 3.835850 3.257985 0.323345 O 8.578295 3.476096 4.959069 O 0.776793 7.743520 0.356778 O 4.357196 8.611037 2.117284 O 4.749336 2.628432 2.927920 O 0.500630 2.479805 2.118974 O 8.579670 8.801275 3.168353 O 5.929024 6.733325 2.130605 O 2.713757 4.398217 3.204426 O 7.533913 4.361312 1.961746 O 1.132160 6.439731 3.202620 O 3.538469 6.234076 1.259790 O 5.153099 4.908516 3.591269 O 1.148543 4.947291 1.103705 O 7.481363 6.726587 4.094915 &END COORD &KIND Al BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q3 &END KIND &KIND P BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q5 &END KIND &KIND O BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS STRESS_TENSOR ANALYTICAL &END FORCE_EVAL ############################################################################################################## <div class="gmail_quote"> On 20 October 2012 18:48, Sandeep Kumar Reddy <<a href="mailto:kuma...@gmail.com" target="_blank">kuma...@gmail.com</a>> wrote: <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> </div><div>ABC a b c alpha beta gamma</div><div> </div><div>and try. I will work.</div><div> </div> <div>Regards,</div><div>Sandeep <div class="gmail_quote"><div><div class="h5">On Sat, Oct 20, 2012 at 3:05 PM, Riping Wang <<a href="mailto:wang.ri...@gmail.com" target="_blank">wang.ri...@gmail.com</a>> wrote: </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, I am using cp2k-2.1 in parallel, which is installed in fedora by yum install cp2k-smp. I have the error, appended following. Any one can give help? Thank you very much. WANG Riping 2012.10.20 ERROR report: ############################################################################################ DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 571 Percentage non-zero blocks: 85.74 Average number of blocks per CPU: 571 Maximum number of blocks per CPU: 571 Average number of matrix elements per CPU: 96499 Maximum number of matrix elements per CPU: 96499 Number of electrons: 192 Number of occupied orbitals: 96 Number of molecular orbitals: 96 Number of orbital functions: 468 * *** 13:23:51 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor *** *** 0 err=-300 condition FAILED at line 92 *** * ===== Routine Calling Stack ===== 6 cp_fm_cholesky_decompose 5 init_scf_run 4 qs_energies_scf 3 qs_forces 2 qs_mol_dyn_low 1 CP2K CP2K| condition FAILED at line 92 CP2K| Abnormal program termination, stopped by process number 0 ############################################################################################ APPENDIX: inputfile ############################################################################################ &GLOBAL PRINT_LEVEL MEDIUM PROJECT QS RUN_TYPE md &END GLOBAL &MOTION &MD ENSEMBLE NPT_F STEPS 200000 TIMESTEP 0.1 TEMPERATURE 300.0 &BAROSTAT PRESSURE 0 TIMECON 1000 &END BAROSTAT &THERMOSTAT TYPE CSVR &CSVR &END &END &END MD &END MOTION &EXT_RESTART #EXTERNAL_FILE ar108-1_122000.restart &END &FORCE_EVAL METHOD Quickstep &DFT POTENTIAL_FILE_NAME ../GTH_POTENTIALS BASIS_SET_FILE_NAME ../GTH_BASIS_SETS &POISSON PERIODIC XYZ POISSON_SOLVER PERIODIC &END POISSON &MGRID #CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-4 MAP_CONSISTENT EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL A 8.694563 -0.036703 0.192249 B 0.211813 11.136991 0.143061 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> PERIODIC XYZ CELL_FILE_FORMAT XSC &END CELL &COORD Al 2.272441 5.716362 2.258933 Al 6.701078 5.444767 2.961950 Al 4.594789 1.766339 1.377873 Al 4.414961 9.086219 3.890933 Al 0.325166 9.208521 1.421599 Al 0.166961 2.013187 3.821063 P 6.646680 -0.094195 0.168969 P 2.247804 0.085577 0.048957 P 4.733446 7.285499 1.333395 P 4.125703 3.854144 3.781088 P 0.125647 3.792510 1.276126 P 0.160131 7.465157 3.822137 O 6.185094 1.138023 1.011970 O 3.143102 10.177186 4.332601 O 7.454360 9.952392 1.216611 O 1.728330 1.263753 4.101035 O 5.933125 10.393279 4.280505 O 3.270454 0.769919 1.028968 O 7.825245 0.702787 4.168107 O 1.450469 10.540262 1.146482 O 4.987729 7.719635 4.772262 O 3.835850 3.257985 0.323345 O 8.578295 3.476096 4.959069 O 0.776793 7.743520 0.356778 O 4.357196 8.611037 2.117284 O 4.749336 2.628432 2.927920 O 0.500630 2.479805 2.118974 O 8.579670 8.801275 3.168353 O 5.929024 6.733325 2.130605 O 2.713757 4.398217 3.204426 O 7.533913 4.361312 1.961746 O 1.132160 6.439731 3.202620 O 3.538469 6.234076 1.259790 O 5.153099 4.908516 3.591269 O 1.148543 4.947291 1.103705 O 7.481363 6.726587 4.094915 &END COORD &KIND Al BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q3 &END KIND &KIND P BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q5 &END KIND &KIND O BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS STRESS_TENSOR ANALYTICAL &END FORCE_EVAL ############################################################################################</div></div><div><div class="h5"> -- <div>****************************************************************************** WANG Riping Ph.D student, </div> <div>Institute for Study of the Earth's Interior,Okayama University, 827 Yamada, Misasa, Tottori-ken 682-0193, Japan 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> ****************************************************************************** </div> </div></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </blockquote></div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </blockquote></div> -- <div>****************************************************************************** WANG Riping Ph.D student, </div> <div>Institute for Study of the Earth's Interior,Okayama University, 827 Yamada, Misasa, Tottori-ken 682-0193, Japan 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> ****************************************************************************** </div>