thank you
On Tue, Sep 25, 2012 at 5:00 PM, Jason Swails <jason.swails.gmail.com>wrote:
> On Tue, Sep 25, 2012 at 12:48 AM, Mary Varughese <maryvj1985.gmail.com
> >wrote:
>
> > Hi,
> >
> > can PMEMD.cuda and sander.MPI be configured together on a GPU?
> >
>
> No. There is a separate configure and build stage for each of the
> following installs:
>
> 1) Amber in serial (includes pmemd, sander, and all of AmberTools in
> serial)
> 2) Amber in parallel (includes pmemd.MPI, sander.MPI, and some AmberTools
> in parallel, like MMPBSA.py.MPI)
> 3) CUDA in serial (JUST builds pmemd.cuda)
> 4) CUDA in parallel (JUST builds pmemd.cuda.MPI)
>
> You can install any of them on any machine, provided that you meet the
> prerequisites. In fact, you can even install the CUDA executables on a
> machine with no CUDA-capable card as long as you have the Nvidia CUDA
> compiler installed, you just can't run it anywhere. Only CUDA code can be
> compiled to run on a GPU (as far as Amber is concerned). Therefore, if you
> have a machine with 8 CPUs and 2 GPUs, you can run sander.MPI on any (to
> all) of the CPUs and pmemd.cuda(.MPI) on either/both of the GPUs.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Mary Varughese
Research Scholar
School of Pure and Applied Physics
Mahatma Gandhi University
India
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Received on Fri Sep 28 2012 - 09:30:03 PDT
