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(parent: aa6a516) | patch
Template free-energy kernel on differing coul/vdw soft-core
authorBerk Hess <hess@kth.se>
Wed, 19 Jun 2019 10:44:51 +0000 (12:44 +0200)
committerMagnus Lundborg <magnus.lundborg@scilifelab.se>
Mon, 1 Jul 2019 07:08:48 +0000 (09:08 +0200)
commit8a1938afdccd41b96eed056bd8b8ed49632008fb
tree7787960682ab78b32e8063032d95bb1d1b4e2657tree | snapshot
parentaa6a516e04ff2ececc88fb3709d4c3360b5c0629commit | diff
Template free-energy kernel on differing coul/vdw soft-core

The power function used for the soft-core potential is expensive.
When using the same lambda and alpha parameters for Coulomb and VdW,
we can skip one power core, giving a 10% performance improvement.

Change-Id: I8733838c6c32ef2b6fee5a6fb97657679f9bd3b3
src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp diff | blob | history
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