From owner-chemistry -x- at -x- ccl.net Fri May 6 21:25:00 2016 From: "Alcides Simao alsimao^-^gmail.com" To: CCL Subject: CCL:G: A (naive) syntax problem Message-Id: <-52178-160506162041-25114-qDaZdYzi652Aa86eMQfpDA^server.ccl.net> X-Original-From: Alcides Simao Content-Type: multipart/alternative; boundary=047d7bea350e01b616053232316f Date: Fri, 06 May 2016 20:20:25 +0000 MIME-Version: 1.0 Sent to CCL by: Alcides Simao [alsimao~!~gmail.com] --047d7bea350e01b616053232316f Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hello Ulf, Kudos to your suggestion! It works like a charm! Many thanks! uekstrom+*+gmail.com uekstrom+*+gmail.com escreveu no dia sexta, 6/05/2016 =C3=A0s 20:28: > 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 : 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 calculatio= n >> 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 COIMBR= A, >> 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 represe= nt >> those of the company. >> >> [image: Follow me on ResearchGate] >> >> >> >> > -- 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 represent those of the company. [image: Follow me on ResearchGate] --047d7bea350e01b616053232316f Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hello Ulf,=C2=A0

Kudos to your suggesti= on! It works like a charm!

=C2=A0Many thanks!

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 checkpo= int file using only shell commands while gaussian is running.
Regards,
Ulf
2016-05-06 18:33 GMT+02:00 Alcides Simao alsim= ao++gmail.com <owner-chemistry : ccl.net>:
Hello all!

I'm running a G09 job using P= BS. While running, G09 is creating a input.chk file. The input file has a l= ink0 and a link1 (it's a two-step job). I don't wish to overwrite t= he 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 di= dn't start to copy the chk file, so it will only do so when the calcula= tion 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
<= div dir=3D"ltr">--
Alcides Pinto Sim=C3=A3o, AMR= SC, PhD. Student

University of Coimbra=C2=A0Office:=C2=A0+351 239 852 080=C2=A0/ Fax:=C2=A0+351 239 827 703=C2=A0
Departamento de Qu=C3=ADmica da Universidade de Coim= bra, 3004-535 COIMBRA, PORTUGAL
Website:=C2=A0http://www.= qui.uc.pt/

This e-mail message may contain confidential or legally privileged in= formation and is intended only for the use of the intended recipient(s). An= y unauthorized disclosure, dissemination, distribution, copying or the taki= ng of any action in reliance on the information herein is prohibited. E-mai= ls 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 b= y e-mail is deemed to have accepted these risks. University of Coimbra is n= ot responsible for errors or omissions in this message and denies any respo= nsibility for any damage arising from the use of e-mail. Any opinion and ot= her statement contained in this message and any attachment are solely those= of the author and do not necessarily represent those of the company.

<= /span>

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--
Alcides P= into Sim=C3=A3o, AMRSC, PhD. Student

University of Coimbra=C2=A0Office:=C2=A0+351 239 852 08= 0=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-mail message may contain confidential or legally privileg= ed 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 ca= n 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 a= nd other statement contained in this message and any attachment are solely = those of the author and do not necessarily represent those of the company.<= /span>

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