[gmx-users] Optimizing performance mac osx

Tiago Gomes tiagogomes89 at gmail.com
Fri Oct 25 11:19:56 CEST 2013


I am relatively new to the gromacs environment and would like to optimize
performance for my mac pro (osx 10.6.8)
with 8 cores (16 in hyper-theading). I´ve read that one can use
the g_tune_pme, i guess with np = 16. Don´t know if using mpirun or gromacs
compiled mpi
would be faster. I guess sin gromacs 4,5 mpirun is deprecated and mdrun
automatically distributes the workload through all the cores, i think.
We also have a 40 core condor cluster; would setting it up there increase
performance? I think also that the scaling depends on the number of atoms.
Any info on this?

Thank very much


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