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(parent: 5718497) | patch
Fixed Verlet buffer issue with 2-wide SIMD
authorBerk Hess <hess@kth.se>
Fri, 26 Jun 2015 07:21:22 +0000 (09:21 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Fri, 26 Jun 2015 12:48:07 +0000 (14:48 +0200)
commit5148ccdcc6dc76fa0d10e1fd9c6797be53c553e2
treed98e43c4ecf950fc176d066dd93813a1b3b42d69tree | snapshot
parent5718497524bf836bc6835e056651e6390c297725commit | diff
Fixed Verlet buffer issue with 2-wide SIMD

The Verlet buffer size for CPUs was always calculated for 4x4.
With 2-wide SIMD the estimate should be for 4x2, which results
in a slighly larger list buffer.
grompp now always sets rlist for a 4x4 list setup; mdrun anyhow
redetermines rlist at run time (added a note for this in grompp).

Fixes #1757.

Change-Id: If4bf9ad17b82b22c9d9f7c1dd3f88e66f2314df4
src/gromacs/gmxpreprocess/calc_verletbuf.c diff | blob | history
src/gromacs/gmxpreprocess/calc_verletbuf.h diff | blob | history
src/gromacs/gmxpreprocess/grompp.c diff | blob | history
src/programs/mdrun/runner.c diff | blob | history
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