[molpro-user] Job termination during Pipek-Mezey Localisation

[Seth Olsen]

Hi Hans-Joachim,
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.
Many Thanks,
seth
===========================
Seth Olsen, PhD.
Honorary Fellow
School of Mathematics & Physics
The University of Queensland
QLD 4072  Australia
Ph: +61 7 3365 2816
===========================
A PGP public key for this address has been uploaded to the key servers.

On 20 Dec 2017, at 5:44 PM, Hans-Joachim Werner <werner at theochem.uni-stuttgart.de<mailto:werner at theochem.uni-stuttgart.de>> wrote:

Dear Seth,
I have never seen this, but if you send your input we can try to investigate it.
Best wishes
Joachim
---
Prof. Dr. Hans-Joachim Werner
Institut für Theoretische Chemie
Universität Stuttgart
Pfaffenwaldring 55
70569 Stuttgart, Germany
e-mail: werner at theochem.uni-stuttgart.de<mailto:werner at theochem.uni-stuttgart.de>




Am 19.12.2017 um 11:10 schrieb Seth Olsen <seth.olsen at uq.edu.au<mailto:seth.olsen at uq.edu.au>>:

Hi Molpro-User,

I’ve been having a job fail during orbital localization.  It is a CASSCF (8 electron in 8 orbital) job.  The output ends abruptly:
**********************************************************************************************************************************


Program * Orbital Localization         Authors:  W. Meyer, H.-J. Werner

Pipek-Mezey Localization

Molecular orbitals read from record     2141.2  Type=MCSCF/NATURAL
Density matrix read from record         2141.2  Type=MCSCF/CHARGE (state averaged)

…but the standard output has a little more description

--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 1 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode 15.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
0:Terminate signal was sent, status=: 15
(rank:0 hostname:r2398 pid:24716):ARMCI DASSERT fail. src/common/signaltrap.c:SigTermHandler():477 cond:0
--------------------------------------------------------------------------
mpirun noticed that process rank 7 with PID 24730 on node r2398 exited on signal 9 (Killed).
--------------------------------------------------------------------------

======================================================================================
                 Resource Usage on 2017-12-19 20:04:32:
  Job Id:             2169493.r-man2
  Project:            tv58
  Exit Status:        0
  Service Units:      0.55
  NCPUs Requested:    8                      NCPUs Used: 8
                                          CPU Time Used: 00:24:10
  Memory Requested:   48.0GB                Memory Used: 31.96GB
  Walltime requested: 03:00:00            Walltime Used: 00:04:09
  JobFS requested:    150.0GB                JobFS used: 941.47MB
======================================================================================

Any ideas?  Anyone seen this before?

Many Thanks,
Seth
===========================
Seth Olsen, PhD.
Honorary Fellow
School of Mathematics & Physics
The University of Queensland
QLD 4072  Australia
Ph: +61 7 3365 2816
===========================
A PGP public key for this address has been uploaded to the key servers.

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