<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"><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=""><div class=""><br class=""><div class="">
<div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-position: normal; font-variant-caps: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">===========================<div class="">Seth Olsen, PhD.</div><div class="">Honorary Fellow</div><div class="">School of Mathematics & Physics</div><div class="">The University of Queensland</div><div class="">QLD 4072 Australia</div><div class="">Ph: +61 7 3365 2816</div><div class="">===========================</div><div class="">A PGP public key for this address has been uploaded to the key servers.</div></div></div>
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<br class=""><div class=""><blockquote type="cite" class=""><div class="">On 20 Dec 2017, at 5:44 PM, Hans-Joachim Werner <<a href="mailto:werner@theochem.uni-stuttgart.de" class="">werner@theochem.uni-stuttgart.de</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="">Dear Seth,<br class="">I have never seen this, but if you send your input we can try to investigate it.<br class="">Best wishes<br class="">Joachim<br class="">---<br class="">Prof. Dr. Hans-Joachim Werner<br class="">Institut für Theoretische Chemie<br class="">Universität Stuttgart<br class="">Pfaffenwaldring 55<br class="">70569 Stuttgart, Germany<br class="">e-mail: <a href="mailto:werner@theochem.uni-stuttgart.de" class="">werner@theochem.uni-stuttgart.de</a><br class=""><br class=""><br class=""><br class=""><br class=""><blockquote type="cite" class="">Am 19.12.2017 um 11:10 schrieb Seth Olsen <<a href="mailto:seth.olsen@uq.edu.au" class="">seth.olsen@uq.edu.au</a>>:<br class=""><br class="">Hi Molpro-User,<br class=""><br class="">I’ve been having a job fail during orbital localization. It is a CASSCF (8 electron in 8 orbital) job. The output ends abruptly:<br class=""> **********************************************************************************************************************************<br class=""><br class=""><br class=""> Program * Orbital Localization Authors: W. Meyer, H.-J. Werner<br class=""><br class=""> Pipek-Mezey Localization<br class=""><br class=""> Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL <br class=""> Density matrix read from record 2141.2 Type=MCSCF/CHARGE (state averaged)<br class=""><br class="">…but the standard output has a little more description<br class=""><br class="">--------------------------------------------------------------------------<br class="">MPI_ABORT was invoked on rank 1 in communicator MPI COMMUNICATOR 4 DUP FROM 0 <br class="">with errorcode 15.<br class=""><br class="">NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br class="">You may or may not see output from other processes, depending on<br class="">exactly when Open MPI kills them.<br class="">--------------------------------------------------------------------------<br class="">0:Terminate signal was sent, status=: 15<br class="">(rank:0 hostname:r2398 pid:24716):ARMCI DASSERT fail. src/common/signaltrap.c:SigTermHandler():477 cond:0<br class="">--------------------------------------------------------------------------<br class="">mpirun noticed that process rank 7 with PID 24730 on node r2398 exited on signal 9 (Killed).<br class="">--------------------------------------------------------------------------<br class=""><br class="">======================================================================================<br class=""> Resource Usage on 2017-12-19 20:04:32:<br class=""> Job Id: 2169493.r-man2<br class=""> Project: tv58<br class=""> Exit Status: 0<br class=""> Service Units: 0.55<br class=""> NCPUs Requested: 8 NCPUs Used: 8 <br class=""> CPU Time Used: 00:24:10 <br class=""> Memory Requested: 48.0GB Memory Used: 31.96GB <br class=""> Walltime requested: 03:00:00 Walltime Used: 00:04:09 <br class=""> JobFS requested: 150.0GB JobFS used: 941.47MB <br class="">======================================================================================<br class=""><br class="">Any ideas? Anyone seen this before? <br class=""><br class="">Many Thanks,<br class="">Seth<br class="">===========================<br class="">Seth Olsen, PhD.<br class="">Honorary Fellow<br class="">School of Mathematics & Physics<br class="">The University of Queensland<br class="">QLD 4072 Australia<br class="">Ph: +61 7 3365 2816<br class="">===========================<br class="">A PGP public key for this address has been uploaded to the key servers.<br class=""><br class="">_______________________________________________<br class="">Molpro-user mailing list<br class=""><a href="mailto:Molpro-user@molpro.net" class="">Molpro-user@molpro.net</a><br class=""><a href="http://www.molpro.net/mailman/listinfo/molpro-user" class="">http://www.molpro.net/mailman/listinfo/molpro-user</a><br class=""></blockquote><br class=""></div></div></blockquote></div><br class=""></div></body></html>