Quoting Martina Devi <martinadevi2011.gmail.com>:
> Hello
>
> The job could not finish.I got the log file from gaussian by taking the
> .com file from pdb format and I got the following error from pyred.log file:
>
> Copying the JOB1*.log
>
> Checking JOB1*.log for molecule : 1
> Can not find the log of : /home/u085028Sw/P25162/JOB1-gau_m1-1.log or
> /home/u085028Sw/P25162/JOB1-gam_m1-1.log
>
> Can not find the log for one or more molecule
> JOB1*.log is not correct , can not continue......
> Information of end
>
> Is it because the log format is not correct.If yes then how should I get
> the log file?
Dear Martina,
You set up OPT_Calc = Off in the System.config file; that means you
have to provide the corresponding QM geometry optimization output...
or remove OPT_Calc = Off from the System.config file and let PyRED use
the default (i.e. OPT_Calc = On).
In your archive file the QM output file has the OAU.log filename - the
RED Server Dev. PBS script cannot convert this filename into
Mol_red1.log (the file name used by PyRED).
Please rename it into Mol_red1.log
finally your OAU.log file is not correct: it does not contain a
correction optimized geometry (the job did not end up correctly)
regards, Francois
F.-Y. Dupradeau
---
http://q4md-forcefieldtools.org/FyD/
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Sep 03 2015 - 02:30:04 PDT
