VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Mon Feb 05 2007 - 10:01:01 CST

Javaria,
  So Gaussian doesn't like the "%mem=1gb" line in the config file?
Or is it the line after that one? What happens if you copy it to
a new file, delete the "%mem=1gb" line and try running it by hand?
I'm not a Gaussian expert, nor even a user, so this is just a blind
suggestion to see if it produces additional information which would
help Jan Saam (author of paratool/qmtool) make any needed corrections to the
qmtool job generation code.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Mon, Feb 05, 2007 at 06:23:40AM +0100, Javaria Ahmed wrote:
>
>
> Hi,
>
> I am setting up gaussian simulation using paratool. I am generating a com
> file for geometry optimization for my structure. It is a 24 atom sructure
> with ZN and O atoms.
>
> When I run the job using my com file in gaussian, I get the following
> error;
> ******************************************
> Gaussian 03: AM64L-G03RevD.01 13-Oct-2005
> 4-Feb-2007
> ******************************************
> %chk=edited_mol_opt.chk
> %nproc=1
> Will use up to 1 processors via shared memory.
> %mem=1gb
> Error parsing percent card:
> QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
> %mem=1gb
>
> '
> Last state="mem2"
> TCursr= 260 LCursr= 8
> Error termination via Lnk1e in
> /pdc/vol/gaussian/G03RevD.01/amd64_fc3/g03/l1.exe at Sun Feb 4 20:44:18
> 2007.
> Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds.
> File lengths (MBytes): RWF= 0 Int= 0 D2E= 0 Chk= 0
> Scr= 0
> Command exited with non-zero status 1
> 0.00user 0.01system 0:00.26elapsed 8%CPU (0avgtext+0avgdata 0maxresident)k
> 0inputs+0outputs (6major+1235minor)pagefaults 0swaps
>
> ----------
>
> Why am I getting this syntax error? Am I making some mistake in giving
> inputs to paratool ? I am attaching paratool gaussian simulation set up
> screen. (consider ESP charges option UNCHECKED)
>
>
> Best Regards,
> Javaria
> 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
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