Hi Filip,
> > to the AMBER 11 GPU support in a few weeks that massively
> > boosts performance
>
> Great news!! Could tell us/reveal a bit more about this new update?
> Some preliminary details and what we could expect in terms of the boost
> performance?
This will be a big performance improvement patch (about 1.9 to 2.1x for all
system sizes [PME]) as well as addressing a few minor bugs. Additional
features including REMD, Constant-PH, NMR Restraints, Umbrella Sampling and
Extra point support will hopefully be part of AMBER 12 if Adrian and I are
successful in getting our NSF-SI2-SSE grants renewed.
Here are 'provisional' numbers for the updated code (ns/day):
AMBER 11 AMBER 11 Update
JAC NVE (1xC2050) 21.29 37.91
(1xM2090) 43.57
(2xM2090) 58.50
(4xM2090) 78.06
(8xM2090) 88.71
FactorIX NVE (1xC2050) 5.73 11.19
(1xM2090) 13.29
(2xM2090) 15.79
(4xM2090) 23.64
We are just testing the updates to make sure they are ready for release and
then I'll update the webpage with new benchmarks.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Thu May 19 2011 - 10:00:05 PDT
