Thanks, that was my question. The parallel speeds up the MM calculations
even though it is not parallelized well for QM. PM3 works well in
parallel. It just cannot run with PM6.
On Thu, May 2, 2013 at 6:25 PM, Jason Swails <jason.swails.gmail.com> wrote:
> On Thu, May 2, 2013 at 5:48 PM, me, Nancy <bwan0408.gmail.com> wrote:
>
> > When I run QMMM simulation for DMSO system using PM6 in AMBER 12, I got
> the
> > error message "using d orbitals but the d orbital code is not
> parallelized,
> > please run in serial".
> >
> > I am wondering if there is any solution now for the problem? Thanks.
> >
>
> If your real question is whether or not PM6 runs in parallel now, I think
> the answer is no. Of course the `solution' to the problem causing this
> error message is to run in serial (as indicated).
>
> Semi-empirical QM does not parallelize particularly well, anyway (due to
> the fact that the diagonalization of the Fock matrix is rate-determining
> and not easily parallelized). So even if/when it is parallelized, I would
> not expect impressive speedups.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu May 02 2013 - 17:00:02 PDT
