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(parent: 7416722) | patch
Fix Ewald 3DC dipole with Verlet scheme
authorBerk Hess <hess@kth.se>
Wed, 9 Mar 2016 22:09:51 +0000 (23:09 +0100)
committerBerk Hess <hess@kth.se>
Wed, 9 Mar 2016 22:09:51 +0000 (23:09 +0100)
commit870fe7cec7458aab0d743f1ebed58bb0b56468b7
tree616d0a95d3ae2bb8853dd7d643df04ab78eb1b2etree | snapshot
parent7416722c66e1ff45fb0c47dce1879604b5210a2ccommit | diff
Fix Ewald 3DC dipole with Verlet scheme

With the Verlet scheme, the dipole for the Ewald 3DC correction was
summed twice over the PP-ranks at non-NS steps, leads to a correction
that was a factor #PP-ranks too high.

Fixes #1916.

Change-Id: Iefda70ea42f1b6a4c6bd4cbc7c0982114282c15c
src/gromacs/mdlib/sim_util.c diff | blob | history
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