>2.
>I agree that existing-feature-bla may not merit another code fork.
>But let me throw out another code fork:
>heterogeneous-platform-ambermd
>Its design would be along the lines of the gromacs 4.6 rewrite
>where, eg, non-bonded forces, are offloaded to gpus or other compute
>resources.
And this is why
AMBER on single $500 GPU with $99 CPU = 138ns/day on JAC NVE
Gromacs on that same hardware = 58 ns/day
NAMD on that same hardware = 6 ns/day
Need we say more? - Feel free to make an offload version if you want - but
good luck making it perform well.
At the end of the day what makes AMBER awesome right now is that you can
do simulations an order of magnitude better than we can do on CPUs BUT
more importantly you can do it on absolute rock bottom dirt cheap
hardware. This is the REAL win. Forget $200 million+ supercomputers from
the Government Industrial Complex which are just burning tax payers money.
AMBER's approach has completely democratized molecular dynamics.
I think we should think long and hard before choosing to give that up and
going back to the old days of needing oil guzzling power hungry
supercomputers controlled by committees.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Associate Research Professor |
| San Diego Supercomputer Center |
| Adjunct Associate 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 Mon Feb 17 2014 - 22:30:03 PST
