Dear Morteza,
If you have a look at the Gaussian output file for the current step (gau_job.log), you will see that Gaussian did not finish its calculation, while it did in the previous MD step (old.gau_job.log). It is thus a problem with Gaussian and not Amber.
All the best,
Andy
—
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
> On Jul 8, 2016, at 5:13 AM, Morteza Chehel Amirani <morteza.amirani.gmail.com> wrote:
>
> Hello everyone
>
> It seems there is a problem in my QM/MM simulation. While it was shown that
> it is running, the following error is found in the output file:
>
> SANDER BOMB in subroutine get_gau_forces (qm2_extern_gau_module)
> Error with system call (executing Gaussian)
> Will quit now.
>
> When I run the QM region separately, it finished successfully, but it seems
> there is an issue in Amber/Gaussian interface. The corresponding files can
> be found in the following link (*http://tinyurl.com/jjdc9cv
> <http://tinyurl.com/jjdc9cv>)*
>
> Sincerely,
> Morteza
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Received on Thu Jul 07 2016 - 22:00:02 PDT
