| commit | c0602644070f1560be9a0661381eee54b59f3000 | |
| author | Berk Hess <hess@kth.se> | |
| Fri, 6 Feb 2015 13:05:44 +0000 (6 14:05 +0100) | ||
| committer | Berk Hess <hess@kth.se> | |
| Thu, 12 Feb 2015 07:27:40 +0000 (12 08:27 +0100) | ||
| tree | 61d792a4d3f9e9da801c2f254b0b8d9c94e9e69f | treesnapshot (tar.gz zip) |
| parent | 29b6eedcdcab39301fcbab607e54c58a387356ea | commitdiff |
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
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
| src/mdlib/pme.c | diffblobblamehistory |