VMD-L Mailing List

From: Jan Saam (saam_at_charite.de)
Date: Mon Feb 05 2007 - 12:57:27 CST

Javaria,

the %mem=1gb line is the qmtool/paratool default and it has worked
several dozen times for me using G03 on a Unix system.
There are only two things I can imagine what went wrong:
1) For some reason the version you are using behaves differently
regarding the syntax. Try %mem=1GB, maybe that helps.
2) You have edited the file manually and some invisible special
character has slipped in which makes Gaussian choke. I have seen
Gaussian getting upset about additional whitespaces. Also blank lines
are an important delimiter for input sections. Make sure you don't have
too less or too many and that they are really blank.

I hope you can find the problem,

Jan

John Stone schrieb:
> 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
>>
>>
>
>
>
> 

-- 
---------------------------
Jan Saam
Institute of Biochemistry
Charite Berlin
Monbijoustr. 2
10117 Berlin
Germany
+49 30 450-528-446
saam_at_charite.de