BioD PNPI Git Repos - alexxy/gromacs.git/commit

author	Berk Hess <hess@kth.se>
	Fri, 6 Feb 2015 13:05:44 +0000 (14:05 +0100)
committer	Berk Hess <hess@kth.se>
	Thu, 12 Feb 2015 07:27:40 +0000 (08:27 +0100)
commit	c0602644070f1560be9a0661381eee54b59f3000
tree	61d792a4d3f9e9da801c2f254b0b8d9c94e9e69f	tree \| snapshot
parent	29b6eedcdcab39301fcbab607e54c58a387356ea	commit \| diff

Re-fixed PME bug with high OpenMP thread count

    PME energies and forces could be incorrect with combined MPI+OpenMP
    parallelization. This would, only, happen when
    pmegrids->nthread_comm[YY] >= 2, which can only occur with high OpenMP
    thread count with multiple prime factors that are large wrt the grid.
    It's unlikely that this issue affected production runs.
    This bug was fixed in 27189bba, but 6ba80a26 broke it again.

    Fixes #1572.

Change-Id: Ic01bed4193062f8ca885fcb6bf347f2ef0de909f