<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear all,<div class=""><br class=""></div><div class="">I get an unexpected segmentation violation error in the first CIPT2 calculations of the input below.</div><div class="">The calculation converges properly and the ci vectors are printed, but the job crashes before printing the energy results.</div><div class="">Surprisingly, the second CIPT2 calculation terminates normally. The only difference is the number of core orbitals (10 and 12 in the first and second calculation, respectively).</div><div class=""><div class=""><br class=""></div><div class="">Please note that the error message is different when running a sequential or mpi calculation:</div><div class="">sequential:</div><div class=""><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures;" class="">Received signal 11 Segmentation violation</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures;" class="">0:fehler:Received an Error in Communication</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures;" class="">application called MPI_Abort(comm=0x84000000, 1) - process 0</span></div></div><div class=""><br class=""></div><div class="">mpi:</div><div class=""><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures;" class="">forrtl: severe (174): SIGSEGV, segmentation fault occurred</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures;" class="">Image PC Routine Line Source</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures;" class="">molpro_initial.ex 0000000004A1C5C1 Unknown Unknown Unknown</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures;" class="">molpro_initial.ex 0000000004A1AD17 Unknown Unknown Unknown</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures;" class="">molpro_initial.ex 00000000049A7E94 Unknown Unknown Unknown</span></div></div></div><div class=""><br class=""></div><div class=""><div class="">Many thanks for any advice or comments</div><div class=""><br class=""></div><div class="">Jacky</div></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures;" class="">***,cipt2 </span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">memory,500,M </span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">basis=VDZ </span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> geometry= {7</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1 1 0.0053</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> C 0.0000000000 0.0000000000 -3.2562129132</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> C 0.0000000000 0.0000000000 -2.0296033386</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> H 0.0000000000 0.0000000000 -4.3284842729</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> C 0.0000000000 0.0000000000 -0.6586947557</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> C 0.0000000000 0.0000000000 0.6014520701</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> C 0.0000000000 0.0000000000 1.9862803722</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> N 0.0000000000 0.0000000000 3.1899819218</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> }</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> hf</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">{casscf </span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">closed,12,0;occ,13,4,4 </span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">wf,37,2,1;state,1 </span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">wf,37,3,1;state,1 </span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">canonical</span> </div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">expec2,lzz} </span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">{cipt2; </span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">core,10;closed,12;occ,13,4,4 </span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">wf,37,2,1;state,1}</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">{cipt2; </span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">core,12;closed,12;occ,13,4,4 </span></div><div class="">wf,37,2,1;state,1}.</div><div class=""><br class=""></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><span style="font-size: inherit; orphans: 2; widows: 2;" class="">_____________________________________</span> </span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><span style="orphans: 2; widows: 2;" class="">Prof. Jacky Liévin</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">Service de Chimie Quantique et Photophysique</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">Université Libre de Bruxelles, CPi 160/09</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">50 av F.D. Roosevelt</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">B-1050 Bruxelles</span><br style="orphans: 2; widows: 2;" class=""><span style="orphans: 2; widows: 2;" class="">Belgium</span><br style="orphans: 2; widows: 2;" class=""><span style="font-size: inherit; orphans: 2; widows: 2;" class="">_____________________________________</span><br style="orphans: 2; widows: 2;" class=""><br class=""></span></div></body></html>