From owner-chemistry@ccl.net Wed Nov 20 11:34:01 2013
From: "Douglas B. Staple dstaple^^^dal.ca" <owner-chemistry||server.ccl.net>
To: CCL
Subject: CCL:G: Failure Restarting Gaussian 09 Jobs
Message-Id: <-49351-131120111107-23704-Rkx2r1upRdWUOSK9oyMdNw||server.ccl.net>
X-Original-From: "Douglas B. Staple" <dstaple|*|dal.ca>
Date: Wed, 20 Nov 2013 11:11:05 -0500


Sent to CCL by: "Douglas B. Staple" [dstaple~~dal.ca]
For some reason I can't get Gaussian 09 to restart jobs that are prematurely terminated.  Here is a test job:
http://myweb.dal.ca/~dstaple/benzene.gjf
Obviously the real jobs that are causing me issues are larger than benzene, but the errors are exactly the same.

I terminate the geometry optimization by hitting ctrl+C and then try to restart the job using a new benzene.gjf file with the following form:
%NProcShared=8
%Mem=10GB
%Chk=benzene
# PBEPBE/AUG-cc-pVDZ SCF(NoVarAcc,Fermi,XQC) Integral(Grid=UltraFine,Acc2E=12) Opt=Restart

I've tried various modifications to the route line, such as:
# SCF(NoVarAcc,Fermi,XQC) Integral(Grid=UltraFine,Acc2E=12) Opt=Restart
or:
# PBEPBE/AUG-cc-pVDZ SCF(NoVarAcc,Fermi,XQC) Integral(Grid=UltraFine,Acc2E=12) Opt Geom=AllCheck Guess=Read

Each time, I get output that contains the error "FileIO operation on non-existent file", ultimately terminating in a segmentation violation.  I uploaded typical output (stdout and stderr) here:
http://myweb.dal.ca/~dstaple/benzene.e
http://myweb.dal.ca/~dstaple/benzene.o

To make matters worse, the "real" jobs I'm interested in restarting are multi-part jobs consisting of geometry optimization plus polarity calculation, i.e. more like:
http://myweb.dal.ca/~dstaple/benzene_multipart.gjf
I know this changes things, but until I can get a geometry optimization to restart it seems senseless to look at the multi-part jobs.

What am I doing wrong?

Thanks,

Douglas Staple
dstaple[-]dal.ca