Ross, Scott and anyone else involved- great work !
carlos
On Fri, Sep 4, 2009 at 12:35 PM, Ross Walker<ross.rosswalker.co.uk> wrote:
> Dear All,
>
> Thanks to a close collaboration with NVIDIA I am pleased to announce that we
> now have support for GPU acceleration (using NVIDIA CUDA) in PMEMD. At
> present this only covers GB simulations but we hope to add PME support
> shortly.
>
> Depending on system size using a GPU can be between 10 and 80x faster than a
> single 2.8GHz Intel processor.
>
> I have put together a webpage that shows provisional benchmarks along with
> patches for AMBER 10. Support and test cases are already included in the
> AMBER 11 CVS Tree.
>
> http://ambermd.org/gpus/index.htm
>
> As of Sept 4th 2009 I have tested this code on the following NVIDIA GPUS:
>
> Tesla C1060
> GTX295
>
> Additionally it should work on any v1.3 NVIDIA GPU including:
>
> Tesla C1070
> GTX285
> GTX275
>
> At present only a single GPU is supported but it is our intention to add
> support for multiple GPUs (e.g. C1070) shortly.
>
> Scott Le Grand at NVIDIA has worked tirelessly to ensure that results match
> as closely as possible with the CPU results. Testing shows that energy
> conservation is exactly equivalent to the CPU code. However, extensive
> testing is still required.
>
> Compilation is easy. Assuming you have the NVIDIA CUDA drivers and CUDA
> toolset installed you just configure PMEMD with:
>
> ./configure linux_em64t_cuda gfortran nopar pubfft
>
> Please feel free to try the patch and/or the AMBER 11 tree and let me know
> your feedback.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> | http://www.rosswalker.co.uk | PGP Key available on request |
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
> be read every day, and should not be used for urgent or sensitive issues.
>
>
>
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Mon Sep 14 2009 - 11:51:08 PDT
