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

2009-12-28 Thread 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,






--


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

2009-12-28 Thread Dechang Li 
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? 



Best regards,




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