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Hi Molpro-User,
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<div 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:</div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> **********************************************************************************************************************************</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Program * Orbital Localization Authors: W. Meyer, H.-J. Werner</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Pipek-Mezey Localization</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL </span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Density matrix read from record 2141.2 Type=MCSCF/CHARGE (state averaged)</span></div>
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<div class="">…but the standard output has a little more description</div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">--------------------------------------------------------------------------</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">MPI_ABORT was invoked on rank 1 in communicator MPI COMMUNICATOR 4 DUP FROM 0 </span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">with errorcode 15.</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">You may or may not see output from other processes, depending on</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">exactly when Open MPI kills them.</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">--------------------------------------------------------------------------</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">0:Terminate signal was sent, status=: 15</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">(rank:0 hostname:r2398 pid:24716):ARMCI DASSERT fail. src/common/signaltrap.c:SigTermHandler():477 cond:0</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">--------------------------------------------------------------------------</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">mpirun noticed that process rank 7 with PID 24730 on node r2398 exited on signal 9 (Killed).</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">======================================================================================</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Resource Usage on 2017-12-19 20:04:32:</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Job Id: 2169493.r-man2</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Project: tv58</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Exit Status: 0</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Service Units: 0.55</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> NCPUs Requested: 8 NCPUs Used: 8 </span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> CPU Time Used: 00:24:10 </span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Memory Requested: 48.0GB Memory Used: 31.96GB </span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Walltime requested: 03:00:00 Walltime Used: 00:04:09 </span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> JobFS requested: 150.0GB JobFS used: 941.47MB </span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">======================================================================================</span></div>
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<div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Any ideas? Anyone seen this before? </span></div>
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<div class="">Many Thanks,</div>
<div class="">Seth<br class="">
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<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>
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