Dear Sandeep,<br><br>Following your changing about EPS_DEFAULT, now it works on my PC.<br>Thank you very much for help.<br><br><br>WANG Riping<br>2012.10.21<br><br><br><br><div class="gmail_quote">On 21 October 2012 01:37, 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> I could run your system by making following change.</div><div><br></div><div><div>In &QS section, change </div>
<div> </div><div> EPS_DEFAULT 1.0E-10 (from EPS_DEFAULT 1.0E-3) </div><div><br>
</div><div><br></div><div><br></div><div>Your system looks to be periodic system. I wonder why you are using Poisson solver ?</div><div><br></div><div>Wishes,</div><div>Sandeep</div><div><div class="h5"><div><br></div><div>
<br></div><div><br>
</div><div><br></div><br><div class="gmail_quote">On Sat, Oct 20, 2012 at 6:36 PM, Riping Wang <span dir="ltr"><<a href="mailto:wang.ri...@gmail.com" target="_blank">wang.ri...@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">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#%21topic/cp2k/0Rc2d_s7dHM" target="_blank">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.<div>
<br>
<br>Thank you very much.<br><br>WANG Riping<br>2012.10.20<br><br><br><br><br><br><br></div>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<div><br><br><br> DISTRIBUTION OF THE OVERLAP MATRIX<br><br></div> 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<div>
<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></div> *** 21:56:46 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor ***<div><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></div>##############################################################################################################<br>
<br>
<br><br><br>INPUT:<br>
##############################################################################################################<div><div><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></div></div> POTENTIAL_FILE_NAME ../BASIS_POTENTIALS/GTH_POTENTIALS <br> BASIS_SET_FILE_NAME ../BASIS_POTENTIALS/GTH_BASIS_SETS<div><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>
</div>
&DIAGONALIZATION<br> &END DIAGONALIZATION<div><br> &END SCF<br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br> &SUBSYS<br>
&CELL <br></div>
ABC 8.697 11.140 4.904<br> ALPHA_BETA_GAMMA 88.462 87.448 89.136<div><div><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>##############################################################################################################<div>
<div><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>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>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><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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