Re: [gmx-users] problems with GROMACS 4.6.2

Just a few minor details: - You can set the affinities yourself through the job scheduler which should give nearly identical results compared to the mdrun internal affinity if you simply assign cores to mdrun threads in a sequential order (or with an #physical cores stride if you want to use Hyper

[gmx-users] problems with GROMACS 4.6.2

Hi GROMACS users, It's come to our attention that some changes we made in 4.6.2 to the way we detect low-level hardware attributes sometimes affects mdrun performance. Specifically: * using real MPI will likely lead to lower performance than 4.6.1, if GROMACS managing the setting of thread affinit