[gmx-users] problems with GROMACS 4.6.2

Mark Abraham mark.j.abraham at gmail.com
Tue Jun 4 19:05:42 CEST 2013

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.
* using real MPI will likely lead to lower performance than 4.6.1, if
GROMACS managing the setting of thread affinities would have been a good
* on Mac OS, mdrun might hang completely
If the simulation runs, then it's correct :-)

We've identified fixes and will release 4.6.3 in the next few days. In the
meantime, we suggest not bothering to install 4.6.2.



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