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Hi Hans-Joachim,
<div class="">Here are the input files in a zipped tar archive. The job was run from restart; in order to run it as is for reproduction of the problem, uncomment the matrop section in the front (to read in the orbitals, included as ascii flle), the geometry,
and the orbital rotations in the first mcscf deck. </div>
<div class="">Many Thanks,</div>
<div class="">seth<br class="">
<div 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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<br class="">
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<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="">
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</blockquote>
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