From owner-chemistry@ccl.net Fri May 6 14:32:01 2016 From: "uekstrom+*+gmail.com uekstrom+*+gmail.com" To: CCL Subject: CCL:G: A (naive) syntax problem Message-Id: <-52175-160506140707-11625-6NdwsIzO617/6erIDec0cw#server.ccl.net> X-Original-From: "uekstrom*o*gmail.com" Content-Type: multipart/alternative; boundary=001a11c115205f49850532305328 Date: Fri, 6 May 2016 20:07:02 +0200 MIME-Version: 1.0 Sent to CCL by: "uekstrom^_^gmail.com" [uekstrom^_^gmail.com] --001a11c115205f49850532305328 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Alcides, perhaps you can use the %OldChk keyword ( http://www.gaussian.com/g_tech/g_ur/k_link0.htm)? It is difficult, but probably not impossible, to safely copy the checkpoint file using only shell commands while gaussian is running. Regards, Ulf 2016-05-06 18:33 GMT+02:00 Alcides Simao alsimao++gmail.com < owner-chemistry[#]ccl.net>: > Hello all! > > I'm running a G09 job using PBS. While running, G09 is creating a > input.chk file. The input file has a link0 and a link1 (it's a two-step > job). I don't wish to overwrite the input.chk file of the first step, so = I > wish to copy it as input-freq.chk. I tried to do this via: > > g09 input.gjf 2>&1 input.log | cp input.chk input-freq.chk > > But, as it ran, it didn't start to copy the chk file, so it will only do > so when the calculation finishes abnormally due to the missing .chk file. > > Any ideas on how to copy the .chk file to another file as the calculation > progresses? > > Best, > > Alcides Sim=C3=A3o > > > -- > Alcides Pinto Sim=C3=A3o, AMRSC, PhD. Student > > University of Coimbra Office: +351 239 852 080 / Fax: +351 239 827 703 > Departamento de Qu=C3=ADmica da Universidade de Coimbra, 3004-535 COIMBRA= , > PORTUGAL > Website: http://www.qui.uc.pt/ > > This e-mail message may contain confidential or legally privileged > information and is intended only for the use of the intended recipient(s)= . > Any unauthorized disclosure, dissemination, distribution, copying or the > taking of any action in reliance on the information herein is prohibited. > E-mails are not secure and cannot be guaranteed to be error free as they > can be intercepted, amended, or contain viruses. Anyone who communicates > with us by e-mail is deemed to have accepted these risks. University of > Coimbra is not responsible for errors or omissions in this message and > denies any responsibility for any damage arising from the use of e-mail. > Any opinion and other statement contained in this message and any > attachment are solely those of the author and do not necessarily represen= t > those of the company. > > [image: Follow me on ResearchGate] > > > > --001a11c115205f49850532305328 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Alcides,
perhaps you can use the %OldChk keyword = (http://www.gau= ssian.com/g_tech/g_ur/k_link0.htm)? It is difficult, but probably not i= mpossible, to safely copy the checkpoint file using only shell commands whi= le gaussian is running.

Regards,
Ulf

2016-05-0= 6 18:33 GMT+02:00 Alcides Simao alsimao++gmail= .com <owner-chemistry[#]ccl.net>:
Hello all!

I'm running a G= 09 job using PBS. While running, G09 is creating a input.chk file. The inpu= t file has a link0 and a link1 (it's a two-step job). I don't wish = to overwrite the input.chk file of the first step, so I wish to copy it as = input-freq.chk. I tried to do this via:

g09 input.gjf 2>&= ;1 input.log | cp input.chk input-freq.chk

But, as= it ran, it didn't start to copy the chk file, so it will only do so wh= en the calculation finishes abnormally due to the missing .chk file.
Any ideas on how to copy the .chk file to another file as the calculation = progresses?

Best,

Alcides Sim=C3=A3o

=C2=A0
=
--
Alcides Pinto Sim=C3=A3o, AMRSC, PhD. Student

University of Coimbra=C2=A0Office:=C2=A0+351 2= 39 852 080=C2=A0/ Fax:=C2= =A0+351 239 827 703=C2=A0
Depa= rtamento de Qu=C3=ADmica da Universidade de Coimbra, 3004-535 COIMBRA, PORT= UGAL
Website:=C2=A0http://www.qui.uc.pt/

This e-mail message = may contain confidential or legally privileged information and is intended = only for the use of the intended recipient(s). Any unauthorized disclosure,= dissemination, distribution, copying or the taking of any action in relian= ce on the information herein is prohibited. E-mails are not secure and cann= ot be guaranteed to be error free as they can be intercepted, amended, or c= ontain viruses. Anyone who communicates with us by e-mail is deemed to have= accepted these risks. University of Coimbra is not responsible for errors = or omissions in this message and denies any responsibility for any damage a= rising from the use of e-mail. Any opinion and other statement contained in= this message and any attachment are solely those of the author and do not = necessarily represent those of the company.

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