Thank you. I will try that.
Best regards,
Dipesh
On Tue, May 2, 2017 at 5:07 PM, Goetz, Andreas <agoetz.sdsc.edu> wrote:
> Dear Dipesh,
>
> The Gaussian calculation did not finish and it’s hard to say why. You can
> try to run “g09 gau_job.inp” to see whether it finishes correctly. Or just
> re-run your QM/MM minimization.
>
> 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 May 2, 2017, at 3:35 PM, Budhathoki, Dipesh <
> budhdipe.pharmacy.isu.edu> wrote:
> >
> > Hello all users,
> >
> > I tried to run QM/MM minimization using amber-gaussian using g09. I get
> the
> > following errors in the output file of amber-gaussian after sometime.
> >
> >
> > SANDER BOMB in subroutine get_gau_forces (qm2_extern_gau_module)
> > Error with system call (executing Gaussian)
> > Will quit now
> >
> > I tried to view the gau_job.log file it shows the following last few
> lines
> > and terminates.
> >
> > ExpMin= 3.60D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn=
> 5
> > AccDes= 0.00D+00
> > Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for
> > initial guess.
> > HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F
> > ITyADJ=14
> >
> > Below are the attached output file of amber-gaussain and gau_job.log
> file.
> >
> > Any help will be appreciated
> > <amber_gauss_testing_min.out><gau_job.log>__________________
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Received on Fri May 05 2017 - 10:30:03 PDT
