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 file.)
Mark On Sat, Feb 9, 2013 at 9:38 AM, Albert <mailmd2...@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 > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before > posting! > * Please don't post (un)subscribe requests to the list. Use the www > interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
