VMD-L Mailing List

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Wed Feb 07 2007 - 16:32:46 CST

Try typing 6-31+G* instead of 6-31G+*. Leave the mem=1gb line in.

On Feb 7, 2007, at 4:10 PM, Javaria Ahmad wrote:

> Hi
>
> I tried syntax options :
>
> %mem=1gb
>
> %Mem=1GB
>
> %mem=1GB
>
> But I am getting the same error for every syntax.
>
> When I removed %mem=1GB line altogether , I got the error message;
>
> ******************************************
> Gaussian 03: AM64L-G03RevD.01 13-Oct-2005
> 7-Feb-2007
> ******************************************
> %chk=edited_mol_opt.chk
> %nproc=1
> Will use up to 1 processors via shared memory.
>
> ----------------------------------------------------------------------
> # UB3LYP/6-31G+* Opt=(Redundant) SCF=Tight
>
> <qmtool> simtype="Geomet
> ry optimization" </qmtool>
> edited_mol_opt
>
> 24 1
> Zn1 0.0 0.0 0.0
> O
> 2 0.0 0.0 1.79700005054
> Zn3 0.0 1.87600004673 2.60299992561
> O4 0.0 1
> .87600004673 4.40000009537
> Zn5 3.25 0.0 0.0
> O6 3.25 0.0 1.7970000505
> 4
> Zn7 3.25 1.87600004673 2.60299992561
> O8 3.25 1.87600004673 4.40000
> 009537
> Zn9 -1.625 2.81500005722 0.0
> O10 -1.625 2.81500005722 1.79700
> 005054
> Zn11 -1.625 4.69099998474 2.60299992561
> O12 -1.625 4.69099998
> 474 4.40000009537
> Zn13 1.625 2.81500005722 0.0
> O14 1.625 2.815000057
> 22 1.79700005054
> Zn15 1.625 4.69099998474 2.60299992561
> O16 1.625 4.
> 69099998474 4.40000009537
> Zn17 4.875 2.81500005722 0.0
> O18 4.875 2.8
> 1500005722 1.79700005054
> Zn19 4.875 4.69099998474 2.60299992561
> O20
> 4.875 4.69099998474 4.40000009537
> Zn21 0.0 5.62900018692 0.0
> O22 0.0
> 5.62900018692 1.79700005054
> Zn23 3.25 5.62900018692 0.0
> O24 3.25 5.
> 62900018692 1.79700005054
>
>
> ----------------------------------------------------------------------
> QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
> # UB3LYP/6-31G+* Opt=(Redundant) SCF=Tig
> '
> Last state="GCL"
> TCursr= 909 LCursr= 14
> Error termination via Lnk1e in /pdc/vol/gaussian/G03RevD.01/
> amd64_fc3/g03/l1.exe at Wed Feb 7 22:49:18 2007.
> Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds.
> File lengths (MBytes): RWF= 8 Int= 0 D2E= 0
> Chk= 1 Scr= 1
> Command exited with non-zero status 1
> 0.05user 0.08system 0:00.46elapsed 30%CPU (0avgtext+0avgdata
> 0maxresident)k
> 0inputs+0outputs (14major+3017minor)pagefaults 0swaps
>
>
>
>
> Best Regards,
>
> Javaria
>
>
>
> On Mon, 5 Feb 2007, Javaria Ahmed wrote:
>
> JA> When I run the job using my com file in gaussian, I get the
> following
> JA> error;
> JA> ******************************************
> JA> Gaussian 03: AM64L-G03RevD.01 13-Oct-2005
> JA> 4-Feb-2007
> JA> ******************************************
> JA> %chk=edited_mol_opt.chk
> JA> %nproc=1
> JA> Will use up to 1 processors via shared memory.
> JA> %mem=1gb
> JA> Error parsing percent card:
> JA> QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
> JA> %mem=1gb
>
> javaria,
>
> please have a close look at the memory specification syntax in the
> gaussian manual. the syntax is described as, eg.:
>
> %Mem=20MW
>
> so the capitalization is different from what you are using. some
> fortran parsers (especially with g03) are very picky about that
> (i remember the dec fortran compiler on dec/compaq/hp workstations
> as one example). allowed units are KB, MB, GB, KW, MW, and GW
> (the W stands for 1 double precision floating point 'word',
> i.e. 8 byte).
>
> in other words, try (provided you have that much memory):
>
> %Mem=1GB
>
> cheers,
> axel.
>
> JA>
> JA> '
> JA> Last state="mem2"
> JA> TCursr= 260 LCursr= 8
> JA> Error termination via Lnk1e in
> JA> /pdc/vol/gaussian/G03RevD.01/amd64_fc3/g03/l1.exe at Sun Feb 4
> 20:44:18
> JA> 2007.
> JA> Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds.
> JA> File lengths (MBytes): RWF= 0 Int= 0 D2E= 0 Chk= 0
> JA> Scr= 0
> JA> Command exited with non-zero status 1
> JA> 0.00user 0.01system 0:00.26elapsed 8%CPU (0avgtext+0avgdata
> 0maxresident)k
> JA> 0inputs+0outputs (6major+1235minor)pagefaults 0swaps
> JA>
> JA> ----------
> JA>
> JA> Why am I getting this syntax error? Am I making some mistake in
> giving
> JA> inputs to paratool ? I am attaching paratool gaussian
> simulation set up
> JA> screen. (consider ESP charges option UNCHECKED)
> JA>
> JA>
> JA> Best Regards,
> JA> Javaria
> JA>
> JA>