[gmx-users] 4.6 seems improved the efficiency

Mark Abraham mark.j.abraham at gmail.com
Mon Feb 11 16:39:48 CET 2013

Indeed - that's about the order of improvement expected for just switching
to 4.6 and proceeding as before on CPU-only hardware. Better use of SIMD
instructions and calling force-only kernels when energies are not required
are likely to be the code improvements leading to the performance
improvement you note. (However, the new automated PME load balancing in
mdrun may mean you don't need to use g_tune_pme for 4.6... see your log


On Sat, Feb 9, 2013 at 9:38 AM, Albert <mailmd2011 at gmail.com> wrote:

> Hello :
>  I found the new released 4.6 probably improved very obviously for the
> efficiency. With the same system, I used 4.5.5 it can get 26 ns/day (144
> CPU, 55,000 atoms, Amber FF) with g_tume_pme optimization. Now I used 4.6,
> even without g_tune_pme, the  pme mesh/force can get 0.8-1.0 with
> efficiency 32 ns/day. That's really nice.
> I don't know whether other users have similar experiences for this new
> version.
> Albert
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