[gmx-users] the code speed between Gromacs 3.0 and Gromacs 4.0

[Justin A. Lemkul]

Dechang Li wrote:
> Dear gmx-users,
> 
> Are there any comparisons of the code speed between Gromacs 3.0 and Gromacs
> 4.0. In my calculation, I got a speed about 3.5ns/day of a system have about
> 50,000 atoms, using 8 CPUs with Gromacs 3.3.1. In contrast, the speed can
> reach up to 7.3ns/day when switch to Gromacs 4.0.7 while the other conditions
> are keep the same. Is this result normal?
> 
> 

I would suggest reading the Gromacs 4 paper.  There are lots of benchmarks in 
there.  Sounds to me like everything is normal.

-Justin

> 
> Best regards,
> 
> 
> 
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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