From owner-chemistry@ccl.net Sat Jan 8 11:33:01 2011 From: "Davor Sakic davor.sakic__gmail.com" To: CCL Subject: CCL:G: Restart Oniom in G09 Message-Id: <-43560-110108022333-22911-9/BO6zVaZTSJV6IXPsFC1g**server.ccl.net> X-Original-From: Davor Sakic Content-Type: multipart/alternative; boundary=Apple-Mail-10-484101862 Date: Sat, 8 Jan 2011 08:23:17 +0100 Mime-Version: 1.0 (Apple Message framework v1082) Sent to CCL by: Davor Sakic [davor.sakic^_^gmail.com] --Apple-Mail-10-484101862 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Hi, How is 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. Best regards Davor Sakic Research Assistant Faculty of Pharmacy and Biochemistry, Univ. of Zagreb, Croatia On 8. sij. 2011., at 00:17, Jacqueline Cawthray jcawth01**gmail.com = wrote: > Dr. Dipankar Roy, >=20 > 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 else? >=20 > Thanks > JC >=20 > On Fri, Jan 7, 2011 at 12:43 PM, dipankar roy theodip a gmail.com = wrote: >=20 > Sent to CCL by: dipankar roy [theodip : gmail.com] > Hi, >=20 > Use 'OPT=3Drestart' only without 'geom=3Dcheckpoint' >=20 > Please see http://www.gaussian.com/g_tech/g_ur/k_opt.htm for more = information. >=20 > Hope this helps. >=20 > Dipankar Roy > -- > ----------------------------------- > Dr. Dipankar Roy > Research Associate > Hunter College (CUNY) > 695 Park Avenue > New York, USA > NY-10065 > ----------------------------------- >=20 > On Fri, Jan 7, 2011 at 2:41 PM, jacqueline cawthray > jcawth01=3D=3D=3Dgmail.com wrote: > > > > Sent to CCL by: "jacqueline cawthray" [jcawth01,+,gmail.com] > > Hi, > > > > I wish to know if it is possible to restart an ONIOM opt job in g09 = that > > terminated due to exceeded wall time. I have tried: > > > > # opt=3Drestart geom=3Dcheck guess=3Dread > > > > and > > > > # opt=3Drestart oniom(hf/3-21+g*:amber) geom=3Dcheckpoint > > > > but it terminates with : > > > > > > 1/14=3D-1,18=3D1000020,19=3D15,52=3D2,64=3D3,115=3D4/3(-16); > > 2/9=3D110/2; > > 99//99; > > > > = GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Berny optimization. > > Restoring state from the checkpoint file = "P1-BX1-Omopt-restart.chk". > > FileIO operation on non-existent file. > > > > even though the chk point file is present. > > > > I would be grateful for any suggestions. > > > > Best regards > > JC> => => => > > > > >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- >=20 >=20 >=20 > E-mail to subscribers: CHEMISTRY]*[ccl.net or use:>=20 > E-mail to administrators: CHEMISTRY-REQUEST]*[ccl.net or use>=20>=20>=20> Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20 >=20>=20>=20 >=20 >=20 >=20 >=20 > --=20 > Jacqueline Cawthray, Ph.D. >=20 > Orvig Research Group > Department of Chemistry > University of British Columbia > 2036 Main Mall > Vancouver, BC, V6T 2A3 > Ph: 604-822-8632 > Email: jcawth01]*[chem.ubc.ca >=20 >=20 --Apple-Mail-10-484101862 Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=us-ascii Hi,
How is 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.
Best regards

Davor Sakic
Research Assistant
Faculty of Pharmacy and Biochemistry, Univ. of Zagreb, Croatia


On 8. sij. 2011., at 00:17, Jacqueline Cawthray jcawth01**gmail.com wrote:

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 else?

Thanks
JC

On Fri, Jan 7, 2011 at 12:43 PM, dipankar roy theodip a gmail.com <owner-chemistry]*[ccl.net> wrote:

Sent to CCL by: dipankar roy [theodip : gmail.com]
Hi,

Use 'OPT=restart' only without 'geom=checkpoint'

Please see http://www.gaussian.com/g_tech/g_ur/k_opt.htm for more information.

Hope this helps.

Dipankar Roy
--
-----------------------------------
Dr. Dipankar Roy
Research Associate
Hunter College (CUNY)
695 Park Avenue
New York, USA
NY-10065
-----------------------------------

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]
> Hi,
>
> I wish to know if it is possible to restart an ONIOM opt job in g09 that
> terminated due to exceeded wall time. I have tried:
>
> # opt=restart geom=check guess=read
>
> and
>
> # opt=restart oniom(hf/3-21+g*:amber) geom=checkpoint
>
> but it terminates with :
>
>
> 1/14=-1,18=1000020,19=15,52=2,64=3,115=4/3(-16);
>  2/9=110/2;
>  99//99;
>
>  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
>  Berny optimization.
>  Restoring state from the checkpoint file "P1-BX1-Omopt-restart.chk".
>  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>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt>
>
>





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--
Jacqueline Cawthray, Ph.D.

Orvig Research Group
Department of Chemistry
University of British Columbia
2036 Main Mall
Vancouver, BC, V6T 2A3
Ph: 604-822-8632
Email: jcawth01]*[chem.ubc.ca



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