Dear Monsurat,
As the error message indicates, the QM calculation with Gaussian failed. Did you run the test suite? Do the QM/MM tests for Gaussian pass?
There should be a log file called gau_job.log that contains the output from the Gaussian run. Have a look at this file, it should provide information why the job failed (e.g. SCF did not converge etc). Your job could fail for a variety of reasons, for instance SCF failure is not uncommon if the structure in your QM region is very distorted.
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 Oct 13, 2016, at 12:41 PM, Monsurat Lawal <lawalmonsurat635.gmail.com> wrote:
>
> Dear Subscribers,
>
> I am having a challenge with running QM/MM calculations interfacing Amber
> with Gaussian09.
>
> This error kept popping up:
>
> SANDER BOMB in subroutine get_gau_forces (qm2_extern_gau_module)
> Error with system call (executing Gaussian)
> Will quit now.
>
> My input file looks like:
> Example QM/MM input for Sander-12 - Gaussian interface
> &cntrl
> imin=1,
> maxcyc=10,
> ntb=1,
> cut=20,
> ifqnt=1
> /
> &qmmm
> qmmask='.1558-1576,5576-5597,7914-7967',
> qmcharge=0,
> spin=1,
> qm_theory='EXTERN',
> qm_ewald=0,
> qmcut=20,
> /
> &gau
> method = 'B3LYP',
> basis = '6-31G',
> /
>
> Looking forward to cool solution(s).
>
> Regards,
> Monsurat.
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Received on Thu Oct 13 2016 - 13:00:04 PDT
