Hey,
Thank you for the info. The data that I obtained for comparison was
performed with GTX580, 4 fs timestep and heavy hydrogen atoms instead
of constraints, as you suspected. For dhfr with PME they were able to
get 100 ns a day. I tested the same system on Tesla M2090 with 2fs
timestep and constraints and was bale to get ~11 ns a day. Thus the
factor of five that I reported.
Andrzej
Hi Andrzej,
GROMACS 4.6 is work in progress, it will have native CUDA acceleration
with multi-GPU support along a few other improvements. You can expect
a speedup in the ballpark of 3x. We will soon have the code available
for testing.
I'm a little skeptical about the 5x of ACEMD. What setting did you
use? AFAIR they were using large time-steps without contraints in
their benchmarks.
Cheers,
--
Szilárd
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