CCL:G: Restart Oniom in G09
- From: Jacqueline Cawthray <jcawth01,+,gmail.com>
- Subject: CCL:G: Restart Oniom in G09
- Date: Sat, 8 Jan 2011 10:48:57 -0800
The checkpoint is defined as a file (no pathname). Thanks for the
On Fri, Jan 7, 2011 at 11:23 PM, Davor Sakic davor.sakic__gmail.com <owner-chemistry%ccl.net>
checkpoint file defined? As a full path, or just as a file? Try defining it just
as a file, not as a full path. Maybe it will help.
Faculty of Pharmacy and Biochemistry, Univ. of Zagreb,
On 8. sij. 2011., at 00:17,
Jacqueline Cawthray jcawth01**gmail.com
Dr. Dipankar Roy,
Thanks so much
for your suggestion. However I still encounter the same problem with the job
terminating due to "non-existent file". Perhaps I am missing something
On Fri, Jan
7, 2011 at 12:43 PM, dipankar roy theodip a gmail.com <owner-chemistry]*[ccl.net>
Sent to CCL by: dipankar roy [theodip : gmail.com]
Use 'OPT=restart' only without 'geom=checkpoint'
Please see http://www.gaussian.com/g_tech/g_ur/k_opt.htm for more
Hope this helps.
Dr. Dipankar Roy
Hunter College (CUNY)
695 Park Avenue
New York, USA
On Fri, Jan 7, 2011 at 2:41 PM, jacqueline cawthray
jcawth01===gmail.com <owner-chemistry-.-ccl.net> wrote:
> Sent to CCL by: "jacqueline cawthray" [jcawth01,+,gmail.com]
> I wish to know if it is possible to restart an ONIOM opt job in g09
> terminated due to exceeded wall time. I have tried:
> # opt=restart geom=check guess=read
> # opt=restart oniom(hf/3-21+g*:amber) geom=checkpoint
> but it terminates with :
> Berny optimization.
> Restoring state from the checkpoint file
> FileIO operation on non-existent file.
> even though the chk point file is present.
> I would be grateful for any suggestions.
> Best regards
> JC> http://www.ccl.net/cgi-bin/ccl/send_ccl_message>
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