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

[Seth Olsen]

It works for a smaller active space - I’ve run into things like this before when the CAS space is large, but the usual fix (increasing mem) doesn’t seem to be working this time.
===========================
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 21 Dec 2017, at 5:25 AM, Benj FitzPatrick <benjfitz at gmail.com<mailto:benjfitz at gmail.com>> wrote:

Hi Seth,
It has been a while since I used PM localization, especially with MCSCF. Out of curiosity, have you tried it without state-averaged orbitals (there is a nagging memory of older versions not liking them)?
Thanks,
Benj FitzPatrick

On Tue, Dec 19, 2017 at 4:10 AM, Seth Olsen <seth.olsen at uq.edu.au<mailto:seth.olsen at uq.edu.au>> wrote:
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<tel:+61%207%203365%202816>
===========================
A PGP public key for this address has been uploaded to the key servers.


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