For Scott this has been back to the future since he had the "pleasure"
of coming through PSU where he came across AMBER 2.0 I think!
Take care, Kennie
On 4 Sep 2009, at 12:38 PM, Carlos Simmerling wrote:
> 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.
>>
>>
>>
>>
>> _______________________________________________
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>> AMBER-Developers.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber-developers
>>
>
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Professor Kenneth M. Merz, Jr.
Colonel Allan R. and Margaret G. Crow Term Professor
Department of Chemistry
Quantum Theory Project
2328 New Physics Building
PO Box 118435
University of Florida
Gainesville, Florida 32611-8435
e-mail: merz.qtp.ufl.edu
http://www.qtp.ufl.edu/~merz
Phone: 352-392-6973
FAX: 352-392-8722
Cell: 814-360-0376
“Rule one: Never allow a crisis to go to waste. They are opportunities
to do big things.”
Mr. Rahm Emanuel
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Received on Mon Sep 14 2009 - 11:51:42 PDT
