CCL:G: A (naive) syntax problem



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 Simão

 
--
Alcides Pinto Simão, AMRSC, PhD. Student

University of Coimbra Office: +351 239 852 080 / Fax: +351 239 827 703 
Departamento de Química 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.

Follow me on ResearchGate