Subject: CCL:G98 %RWF

From: "Alexei Khalizov" <[email-masked]>
Date: Thu, 29 Mar 2001 15:03:27 -0500

>Dear CCLers
>
>A hopefully simple problem:
>
>I need to write the %RWF command line in G98 in more than one 
line
>- the program cuts reading the line if it is too long - how to do this?
>The reason for this is to split the RWF-file into many (>6) 2GB 
sized
>files (32-bit).
>
>My advice is to make the rwf-filenames very short, so that many 
of them
>fit into one line. As far as I recall, there is no other solution.

Yes, and if it is a Windows version of Gaussian, use short input 
and output file names as well as short folder names. I had a lot of 
troubles with %RWF command and I believe I resolved most of 
them. According to the Gaussian manual/help the %rwf line length 
is limited by 120 characters. Actually, it is well shorter when 
Gaussian refuses to function. Explanation is simple - G98w 
creates a file "GXX-Exec.Dat" containing only one line describing 
the job, and this line is limited by 255 characters:
{
     l9999.exe 10485760 "c2h6.chk" 1 "gxx.int" 0 "gxx.rwf" 0 
"gxx.d2e" 0 "gxx.scr" 0 "d:\qchem\G98W\Scratch\gxx.inp" 0 
"D:\Qchem\G98W\Project2\Inertia moment\c2h6_Tight1.out" 0
} 
If one exceeds the length limit, various things may happen. For 
example, the output file name may be cut and the output will be 
split among three files with strange names. These names depend 
on position of cutting:
{
D:\Qchem\G98W\Project2\Inertia moment\c2h6_Tight1.out
D:\Qchem\G98W\Project2\Inertia moment\c2h
or even
D:\Qchem\G98W\Pr
}
If the name is cut completely or it doesn't follow OS rules 
("D:\Qchem\G98W\") Gaussian terminates with an error. 

There is a case which I still cannot explain: I successfully 
completed calculation using 6-311+G(3df) basis set. I arranged five 
rwf files 240mw each and MaxDisk=1200mw. Four of five rwf files 
were occupied completely and the last one - in half. When I 
reduced the basis set to 6-311G(2df) and ran the input file from a 
different folder, G98w occupied ALL rwf files and terminated with an 
error. I added one more rwf file without changing MaxDisk 
(1200mw) and re-ran calculation - all rwf (6) were again occupied. 
Finally, I shortened ALL file names (i.gjf, i.out, i.chk) and moved 
the input file to the root directory. This action resolved the problem -
 only three rwf files of nine are occupied and the job is being 
processed!

Alex

-------------------------
Dr. Alexei Khalizov
Department of Chemistry
McGill University,
801 Sherbrooke St. W.,
Montreal, Quebec, CANADA,
H3A 2K6

Phone: (514) 398-6920
Fax: (514) 398-2382