Merge branch 'merge-pull-122' into lammps-icms
80ef98f8ffa0
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Authored by Axel Kohlmeyer <akohlmey@gmail.com> on Jul 27 2016, 13:57.

Description

Merge branch 'merge-pull-122' into lammps-icms

From Iain Bethune at EPCC in Edinborough:

This branch introduces the Dullweber-Leimkuhler McLachlan (DLM)
integrator (see http://dx.doi.org/10.1063/1.474310) into fix_nve_sphere
and fix_nh_sphere. The existing behaviour is kept as the default, to use
the new integrator add the keyword 'dlm' to the fix command. Some
convenience functions shared between the two implementations are added
to math_extra.

In our tests, DLM provides better energy conservation and small drift /
longer timesteps than the currently implemented rotational integrator in
LAMMPS.

Details

Committed

Axel Kohlmeyer <akohlmey@gmail.com>

Jul 27 2016, 13:57

Pushed

junge

Oct 6 2016, 16:49

Parents

rLAMMPS671ca115f9d0: rename dlm option to dipole/dlm and turn on dipole flag with it as well
rLAMMPS0ad5a1775d68: Merge remote-tracking branch 'lammps-ro/master' into lammps-icms

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Event Timeline

Axel Kohlmeyer <akohlmey@gmail.com> committed rLAMMPS80ef98f8ffa0: Merge branch 'merge-pull-122' into lammps-icms (authored by Axel Kohlmeyer <akohlmey@gmail.com>).Jul 27 2016, 13:57

Merged Changes

Commit	Author	Details	Committed
671ca115f9d0	Axel Kohlmeyer	rename dlm option to dipole/dlm and turn on dipole flag with it as well	Jul 27 2016
01e12e23c289	Axel Kohlmeyer	Merge branch 'dlm' of https://github.com/ibethune/lammps into merge-pull-122	Jul 27 2016
9b9c3416c6a8	Iain Bethune	Doc updates for fix_nh (alongside existing update dipole keyword)	Jul 27 2016
6e050e243d39	Iain Bethune	Add reference	Jul 27 2016
b99f255eed4f	Iain Bethune	Update doc for nve/sphere	Jul 27 2016
c3473f7ca805	Axel Kohlmeyer	some small tweaks and fixes to fix_n_sphere.cpp files	Jul 26 2016
4a736370efde	Axel Kohlmeyer	Merge branch 'dlm' of https://github.com/ibethune/lammps into merge-pull-122	Jul 26 2016
73db42104816	Iain Bethune	DLM code from master	Jul 26 2016

Changes (11)

				Path
	M			doc/src/fix_nh.txt
	M			doc/src/fix_nve_sphere.txt
	M			src/USER-OMP/fix_nh_sphere_omp.cpp
	M			src/USER-OMP/fix_nve_sphere_omp.cpp
	M			src/fix_nh.cpp
	M			src/fix_nh.h
	M			src/fix_nh_sphere.cpp
	M			src/fix_nve_sphere.cpp
	M			src/fix_nve_sphere.h
	M			src/math_extra.cpp
	M			src/math_extra.h