CCL:G: Failure Restarting Gaussian 09 Jobs

["Douglas B. Staple" <dstaple _ dal.ca>]

 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>>