VMD-L Mailing List

From: Javaria Ahmad (javariaahmad_at_gmail.com)
Date: Wed Feb 07 2007 - 16:10:15 CST

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>