From owner-chemistry.,at,.ccl.net Fri May 6 16:37:01 2016 From: "Jayashree yfpjaya%x%gmail.com" To: CCL Subject: CCL: A (naive) syntax problem Message-Id: <-52177-160506152533-5367-cy9PbAnPL6H0G4Vcf8VcmA|server.ccl.net> X-Original-From: Jayashree Content-Type: multipart/alternative; boundary=001a114ce0d8db8b140532316b94 Date: Fri, 6 May 2016 15:25:08 -0400 MIME-Version: 1.0 Sent to CCL by: Jayashree [yfpjaya{}gmail.com] --001a114ce0d8db8b140532316b94 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable You can use %chk=3Dinput.chk for the first job, and --Link1-- %oldchk=3Dinput.chk %chk=3Dinput2.chk for the second job. On 6 May 2016 at 12:33, Alcides Simao alsimao++gmail.com < owner-chemistry**ccl.net> wrote: > 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] > > > > --001a114ce0d8db8b140532316b94 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
You can use
%chk=3Di= nput.chk

for the first job, and

--Link1--
%oldchk=3Dinput.chk
<= div class=3D"gmail_default" style=3D"font-family:times new roman,serif;font= -size:small">%chk=3Dinput2.chk

for the second jo= b.

On 6 May 2016 at 12:33, Alcides Simao alsimao++gmail.com <owner-chemistry**ccl.net> wrote:
Hello all!

I'= m running a G09 job using PBS. While running, G09 is creating a input.chk f= ile. The input file has a link0 and a link1 (it's a two-step job). I do= n't wish to overwrite the input.chk file of the first step, so I wish t= o 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

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

University of Coimbra=C2=A0Office:=C2=A0<= a href=3D"tel:%2B351%20239%20852%20080" value=3D"+351239852080" target=3D"_= blank">+351 239 852 080=C2=A0/ Fax:=C2=A0+351 = 239 827 703=C2=A0
Departamento de Qu=C3=ADmica da Universidade de Coimbra, 3004-535 = COIMBRA, PORTUGAL
Website:=C2=A0http://www.qui.uc.pt/=

This e-m= ail 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 acti= on in reliance on the information herein is prohibited. E-mails are not sec= ure and cannot be guaranteed to be error free as they can be intercepted, a= mended, or contain viruses. Anyone who communicates with us by e-mail is de= emed 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 represent those of the company.

=

3D"Follow
<= /p>



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