The problem seems to be that the Amber/Gaussian interface depends on all of
the gradient information being dumped to the file "fort.7", which it claims
will always exist. However, I'm skeptical that this is always true.
Can you modify the source code and change line 600 of the file
qm2_extern_gau_module.F90 (in $AMBERHOME/src/sander) from
open(iunit, file=fortfile) !Will always exist
to
open(iunit, file=fortfile, status='old') !Will always exist
This way, if the file doesn't exist, it will bomb out rather than create
the file and then immediately fail to parse it. (Really, I think all of
the file opening in the external module should use the amopen() wrapper
rather than calling "open" directly, since it standardizes most of this
behavior).
After you do this (and recompile), do you get an error message about fort.7
not existing?
Thanks!
Jason
On Mon, May 14, 2012 at 12:58 AM, Marc van der Kamp <
marcvanderkamp.gmail.com> wrote:
> Dear all,
>
> I have installed AMBER12 a little while ago, with gnu compilers gcc 4.1.2
> and gfortran 4.1.2 (on a cluster running Rocks 5.3, equivalent to Red Hat
> 4.1.2-50).
>
> I would like to try out AMBER/Gaussian, and we have g09 as well as g03.
> I run into problems when running the tests in
> $AMBERHOME/test/qmmm_EXTERN/QMMM_MD_GAUSSIAN.
> According to the mdout, Gaussian is found (in this case g09), but sander
> fails with the following:
>
> SANDER BOMB in subroutine read_results (qm2_extern_gau_module)
> Error reading file fort.7
> Will quit now
>
> gau_job.log is present and shows that Gaussian has successfully finished.
> The fort.7 file in the directory is empty, so it is not a surprise that the
> job fails.
> But I don't know how to proceed to fix this. Any help is appreciated!
>
> BTW, the same error occurs when using g03 and in the pure_QM_MD_GAUSSIAN/
> tests.
>
> Many thanks,
> Marc
> _______________________________________________
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon May 14 2012 - 06:30:03 PDT
