<div dir="ltr">Dear Eftrsd,<br><br>it is safe to specify WALLTIME under the &GLOBAL section to be somewhat less then the time allocated by the job script. Then CP2K will take care of the restarts.<br><br>Yours,<br><br>Vladimir<br><br>среда, 8 ноября 2017 г., 21:29:49 UTC+1 пользователь eft rsd написал:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="auto">I believe it does! How to fix this? I am using DZ basis set and PBE to keep the job small as possible.<div dir="auto">Eftrsd</div></div><div><br><div class="gmail_quote">On 8 Nov 2017 20:20, "James Dean" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="AzQtJdvDCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">jrd...@pitt.edu</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>CP2k should print out a restart file at the end of every geometry optimization step. Is your job running out of time in the middle of the first SCF optimization?</div><div> </div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi, <div><br><div>I used the following settings for geometry optimization of a relatively large system (63 atoms)</div><div><div style="padding-left:5px"><div style="line-height:normal"><div style="overflow:auto"><div style="max-height:10000px"><div dir="ltr"><br>&MOTION<br> &GEO_OPT<br> MINIMIZER BFGS<br> MAX_ITER 1000<br> MAX_DR 0.001<br> MAX_FORCE 0.0000097<br> RMS_DR 0.001<br> RMS_FORCE 0.001<br> &BFGS<br> USE_MODEL_HESSIAN TRUE<br> USE_RAT_FUN_OPT TRUE<br> TRUST_RADIUS 0.1<br> &END<br> &END GEO_OPT<br><br> &PRINT<br> &RESTART<br> LOG_PRINT_KEY T<br> &EACH<br> GEO_OPT 1<br> &END EACH<br> ADD_LAST NUMERIC<br> &END RESTART<br> &TRAJECTORY<br> LOG_PRINT_KEY T<br> FORMAT ${OUT_FORM}<br> UNIT ${OUT_UNIT}<br> &EACH<br> GEO_OPT ${OUT_STEPS} <br> &END EACH<br> ADD_LAST NUMERIC<br> &END TRAJECTORY<br> &END PRINT<br>&END MOTION<br><br>@IF ( ${RESTART} == TRUE )<br> &EXT_RESTART ON<br> RESTART_DEFAULT F<br> RESTART_FILE_NAME ${RESTARTFILE}<br> RESTART_POS T<br> RESTART_COUNTERS T<br> &END EXT_RESTART<br>@ENDIF<br></div><div dir="ltr"><br></div><div dir="ltr">I have used them successfully for a long time to get restart files for my large system. But after doubling the number of atoms I no longer get restart files printed out. What could the problem be? I also tried PBE0 functional instead of PBE for the 63-atom-system and I got no restart files. cp2k did not complain and did not reported errors. Just no restart files. Could someone please explain why this happens and how to fix it?</div><div dir="ltr"><br></div><div dir="ltr">eftrsd </div></div></div></div><div></div><div></div></div><div><div style="margin-left:44px;padding-left:5px"></div></div><div style="padding-left:5px"><div style="padding-top:4px;padding-bottom:4px"></div></div></div></div></div></blockquote></div> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/7S_oId36dbA/unsubscribe" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/topic/cp2k/7S_oId36dbA/unsubscribe';return true;" onclick="this.href='https://groups.google.com/d/topic/cp2k/7S_oId36dbA/unsubscribe';return true;">https://groups.google.com/d/<wbr>topic/cp2k/7S_oId36dbA/<wbr>unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="AzQtJdvDCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="AzQtJdvDCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.<br> </blockquote></div></div> </blockquote></div>