Don't think I will need a lawyer...lol, since the data has been published
by someone else on your mailing list.
2013/6/15 Jason Swails <jason.swails.gmail.com>
>
>
> On Jun 15, 2013, at 2:36 AM, Fabrício Bracht <fabracht1.gmail.com> wrote:
>
> > Hello. I was just reading a thread about the use of terachem with amber
> and
> > found some numbers comparing the performance of terachem to gaussian, for
> > qm/mm simulations. The author of the thread described the performance
> > difference as being 231.65sec using 1GPU for a 164 atoms (ATP,Mg2+, etc)
> > 6-31g/rhf minimization, and 1321.2sec for gaussian running on 4 cores.
> > I was wondering if anyone has updated numbers regarding the performance
> of
> > terachem for qmmm simulations.
>
> Even with GPUs the computational efficiency will be dominated by the QM
> part of the calculation, so pure reported timings for terachem on systems
> related to your quantum region will probably be a good order-of-magnitude
> estimate. The actual timings will of course depend on your computer and
> chemical system. However, the GPU performance variability is significantly
> lower than standard CPUs...
>
> Getting timing comparisons to Gaussian will be difficult, seeing as
> publishing timing comparisons with other codes violates Gaussian's license
> agreement. Best case scenario you risk losing access to Gaussian from now
> on. Worst case, seek a lawyer ;).
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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Received on Sat Jun 15 2013 - 22:00:02 PDT
