Hi Xichong,
Normally, if you run gaussian job without providing the output filename,
e.g. g09 gau_job.inp, the output file will be gau_job.log. What is the
output filename if you type just "g09 gau_job.inp" in your shell? Is it
possible that your "g09" maybe a script that invokes the g09 executable
from G09 directory?
If for some reason your g09 executable doesn't recognize the ".inp", I
guess an easy solution would be creating a "g09" script that invokes g09
executable which generates "gau_job.log" as the output. The "g09" script
shall be at the beginning of the PATH.
Best,
Junjun
On Mon, Jul 3, 2017 at 5:53 PM, Xichong Liu <xichongl.princeton.edu> wrote:
> Hi Junjun:
>
> The file name is actually “gau_job.inp.log” since the input file was
> “gau_job.inp”. Is this a setting issue with Gaussian09? Maybe I need to fix
> the file name of the automatically generated .log file?
>
> Thanks for your help!
>
> Andy Liu
> > On Jul 3, 2017, at 11:51 AM, liu junjun <ljjlp03.gmail.com> wrote:
> >
> > What was the filename when looked into the ".log" file? Sander is
> supposed
> > to read "gau_job.log" as the output from g09.
> >
> >
> > Junjun
> >
> > On Mon, Jul 3, 2017 at 5:24 PM, Xichong Liu <xichongl.princeton.edu>
> wrote:
> >
> >> Dear all:
> >>
> >> I was trying to run a QM/MM simulation using Sander’s external interface
> >> with Gaussian09. The input file was successfully generated from Sander
> and
> >> passed to Gaussian09 without a problem. In addition, I looked into the
> .log
> >> file and the program seems to have terminated normally. Moreover, there
> is
> >> also a gau_job.chk file and and gau_job.fchk file in the working
> directory.
> >> However, Sander unexpectedly quits and generates the message “SANDER
> BOMB
> >> in subroutine read_results (qm2_extern_gau_module) Error opening
> Gaussian
> >> log file gau_job.log (expected in same dir as input file). Will quit
> now”
> >> in the .out file. Meanwhile there is a gau_job.inp.log file generated
> from
> >> the input file in the working directory and it says Normal termination
> of
> >> Gaussian 09 at the end of the file. Am I doing anything wrong?
> >>
> >> Thanks in advance!
> >>
> >> Andy Liu
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Received on Mon Jul 03 2017 - 06:30:03 PDT
