Not sure of AMBER and may not be the right person to comment on AMBER
software when I am a novice.
However, this is to give a general perspective of MPI (CPU) and CUDA (GPU):
1. A GPU version is also a parallel version but will run on the device ;
one can call for more than 1 device and program can be sophisticated to
parallelize between GPU's . That said, a job on a single GPU is also a
parallel process (blocks and grids)
2. MPI is a CPU version
3. MPI / CUDA is soime sort of heterogeneous computing where some processes
are done in CPU and some in GPU
Again, this is a general overview of CPU, GPU jobs and my reply is not
specific to AMBER
On Mon, Jun 5, 2017 at 12:47 AM, Robert Wohlhueter <
bobwohlhueter.earthlink.net> wrote:
> Am I right in concluding that the CUDA version (of pmemd) uses a
> cuda-device, but not multiple cores? That the MPI version used multiple
> cores, but not a cuda-device? And that the MPI-CUDA version will work
> only if there are multiple cuda-devices avaiable?
>
> Bob Wohhueter
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Mon Jun 05 2017 - 05:00:02 PDT
