From owner-chemistry@ccl.net Sat Nov 23 17:58:00 2013
From: "Cory Pye cpye---ap.smu.ca" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL:G: Failure Restarting Gaussian 09 Jobs
Message-Id: <-49362-131121144042-27322-6bAn2uemoNggSMc2e4EUAg|,|server.ccl.net>
X-Original-From: Cory Pye <cpye : ap.smu.ca>
Content-Type: TEXT/PLAIN; charset=US-ASCII
Date: Thu, 21 Nov 2013 15:55:41 -0400 (AST)
MIME-Version: 1.0


Sent to CCL by: Cory Pye [cpye\a/ap.smu.ca]
Greetings from down the road.

I think the problem comes from your use of ctrl-C.
If you do a hard interrupt on a Gaussian job, it sometimes crashes in the
middle of writing to the checkpoint file, or before it has a chance to. In
other cases, the queueing system kills a job after say 48:00:00 hours, but the
job hasn't yet finished, or it is in the middle of writing to the checkpoint
file.
It should work if you let the Gaussian program die on its own, as then it will
write what it needs to the checkpoint file before error termination.

-Cory

On Wed, 20 Nov 2013, Douglas B. Staple dstaple^_^dal.ca wrote:

>
> Sent to CCL by: "Douglas B. Staple" [dstaple[*]dal.ca]
> Hi Andrew,
>
> Yes, I can find the checkpoint file, but apparently Gaussian can't.
> Good idea to try an absolute path, I didn't know that was possible.  I
> tried:
> %Chk=/home/dstaple/temp/benzene
> and
> %Chk=/home/dstaple/temp/benzene.chk
>
> Unfortunately both gave the same error as before.
>
> Thanks,
>
> Doug
>
>
>
>
> --
> Douglas B. Staple, Dr. rer. nat.
> Department of Physics and Atmospheric Science
> Dalhousie University
> Halifax NS  B3H 4R2
> Canada
>
>
>
> On 2013-11-20 1:03 PM, Andrew Yeung wrote:
> > Hi Douglas
> >
> > Can Gaussian find the checkpoint file? Can you?
> >
> > How about using an explicit reference to the checkpoint file rather
> > than an implicit reference?
> >
> > My checkpoint files have an extension of .chk. I'm not sure if
> > Gaussian expects it.
> >
> > Andrew Yeung
> > Donald J. Darensbourg Research Group
> > Department of Chemistry, Texas A&M University
> > 3255 TAMU
> > College Station, TX 77843-3255
> >
> > Tel: 979 845 4837
> > Fax: 979 845 0158
> >
> > On 2013-11-20 10:11 AM, Douglas B. Staple dstaple^^^dal.ca wrote:
> >> 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>
>

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