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
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Received on Thu May 02 2013 - 15:30:03 PDT
