Diffusion lammps 48cf74f49ee8

lammps into…
48cf74f49ee8
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Authored by Iain Bethune <ibethune@epcc.ed.ac.uk> on Jul 29 2016, 16:05.

Description

Merge branch 'lammps-icms' of https://github.com/lammps/lammps into weighted_load_balance

Details

Committed

Iain Bethune <ibethune@epcc.ed.ac.uk>

Jul 29 2016, 16:05

Pushed

junge

Oct 6 2016, 16:49

Parents

rLAMMPSfd8794f52a30: Set up branch with load balancing code from master
rLAMMPSba0147f747c2: Merge remote-tracking branch 'lammps-ro/master' into lammps-icms

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Event Timeline

Iain Bethune <ibethune@epcc.ed.ac.uk> committed rLAMMPS48cf74f49ee8: Merge branch 'lammps-icms' of https://github.com/lammps/lammps into… (authored by Iain Bethune <ibethune@epcc.ed.ac.uk>).Jul 29 2016, 16:05

Merged Changes

This commit merges a very large number of changes. Only the first 50 are shown.

Commit	Author	Details	Committed
ba0147f747c2	Axel Kohlmeyer	Merge remote-tracking branch 'lammps-ro/master' into lammps-icms	Jul 29 2016
f13ff2e1351f	Axel Kohlmeyer	update min_style docs about the limitations in hftn minimizer	Jul 28 2016
e00d1baf1e31	Axel Kohlmeyer	min style hftn doesn't seem to handle extra DOFs correctly	Jul 28 2016
55a138cdca6a	Axel Kohlmeyer	add tests for anisotropic and triclinic box relaxation	Jul 28 2016
a051e0807f61	Axel Kohlmeyer	initialize box related global data to zero	Jul 28 2016
111e47a137d3	Axel Kohlmeyer	convert static const variables to in-class enum	Jul 28 2016
cf2aa231f562	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15390 f3b2605a-c512-4ea7…	Jul 28 2016
87b66263580f	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15389 f3b2605a-c512-4ea7…	Jul 28 2016
70bfc1c0979a	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15388 f3b2605a-c512-4ea7…	Jul 28 2016
c95ec24d1a7b	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15387 f3b2605a-c512-4ea7…	Jul 28 2016
f2f9fe0a6521	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15386 f3b2605a-c512-4ea7…	Jul 28 2016
3080bb534113	Axel Kohlmeyer	provide better informative messages when OMP_NUM_THREADS is not set or code was…	Jul 28 2016
6a953aec85fd	Axel Kohlmeyer	must clear sigma and gamma arrays to avoid valgrind errors when using dpd/tstat…	Jul 28 2016
33b26525a8b4	Axel Kohlmeyer	we need to do a full force initialization before write_coeff can work due to…	Jul 28 2016
9ec0b15640c4	Axel Kohlmeyer	processor grid is not initialized until the box is defined.	Jul 28 2016
056ffc90bd08	Axel Kohlmeyer	silence compiler warning	Jul 28 2016
34d5c29bf50b	Axel Kohlmeyer	Merge remote-tracking branch 'lammps-ro/master' into lammps-icms	Jul 28 2016
e561aa052909	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15382 f3b2605a-c512-4ea7…	Jul 28 2016
a01058e7d27f	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15381 f3b2605a-c512-4ea7…	Jul 28 2016
308461125e72	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15379 f3b2605a-c512-4ea7…	Jul 28 2016
a91dae3f2b81	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15378 f3b2605a-c512-4ea7…	Jul 28 2016
e8c5280ad9d6	athomps	Added axes keyword	Jul 28 2016
5241c0326e4b	athomps	Added axes keyword	Jul 28 2016
ae255c847bf7	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15375 f3b2605a-c512-4ea7…	Jul 28 2016
2479d8031cc8	athomps	Fixed memory leak from rlist	Jul 27 2016
ac74863ab07f	Axel Kohlmeyer	denom_lj is used in some derived classes, so we need to initialize both…	Jul 27 2016
b72f2cbc323f	Axel Kohlmeyer	MPI send buffers should accept pointers to const data	Jul 27 2016
feff85c3551c	Axel Kohlmeyer	fix uninitialized data bug in fix shake	Jul 27 2016
54e4e7a92772	Axel Kohlmeyer	correct use of MPI data types (always those fortran programmers...)	Jul 27 2016
6b79bbfaf39d	stamoor	Fixing Kokkos memory issue	Jul 27 2016
b09c2a0bf4d2	Iain Bethune	Check the correct argument for dipole/dlm	Jul 27 2016
ef6ff80366a7	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15372 f3b2605a-c512-4ea7…	Jul 27 2016
ee24be38cbc3	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15371 f3b2605a-c512-4ea7…	Jul 27 2016
c1fc5aef12fa	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15370 f3b2605a-c512-4ea7…	Jul 27 2016
ddd85f006cc8	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7…	Jul 27 2016
f0d1800734ed	Axel Kohlmeyer	Merge branch 'merge-pull-124' into lammps-icms	Jul 27 2016
80ef98f8ffa0	Axel Kohlmeyer	Merge branch 'merge-pull-122' into lammps-icms	Jul 27 2016
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
ef05a24f8773	Axel Kohlmeyer	port optimizations from pair style lj/sf/dipole/sf to lj/sf/dipole/sf/omp	Jul 27 2016
6fd5b9b3ddf8	Axel Kohlmeyer	Merge branch 'optimised_pair_lj' of https://github.com/ibethune/lammps into…	Jul 27 2016
46f034d1a8a4	Iain Bethune	Added back in denom_lj variable, which is used by some subclasses in other…	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
9670f5dedf68	Iain Bethune	Remove the long_14* files, not relevant for this feature branch	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
b928f98006d1	Iain Bethune	Added optimised pair_lj_* code from master	Jul 26 2016
73db42104816	Iain Bethune	DLM code from master	Jul 26 2016

Changes (52)

				Path
	M			doc/html/Manual.html
	M			doc/html/_sources/Manual.txt
	M			doc/html/_sources/compute_centro_atom.txt
	M			doc/html/_sources/fix_nh.txt
	M			doc/html/_sources/fix_nve_sphere.txt
	M			doc/html/compute_centro_atom.html
	M			doc/html/fix_nh.html
	M			doc/html/fix_nve_sphere.html
	M			doc/html/searchindex.js
	M			doc/src/Manual.txt
	M			doc/src/compute_centro_atom.txt
	M			doc/src/fix_nh.txt
	M			doc/src/fix_nve_sphere.txt
	M			doc/src/min_style.txt
	M			src/KOKKOS/comm_kokkos.cpp
	M			src/KSPACE/pair_lj_charmm_coul_long.cpp
	M			src/KSPACE/pair_lj_charmm_coul_long.h
	M			src/KSPACE/pair_lj_charmm_coul_msm.cpp
	M			src/QEQ/fix_qeq.cpp
	M			src/RIGID/fix_shake.cpp
	M			src/STUBS/mpi.c
	M			src/STUBS/mpi.h
	M			src/USER-MISC/pair_lj_sf_dipole_sf.cpp
	M			src/USER-OMP/fix_nh_sphere_omp.cpp
	M			src/USER-OMP/fix_nve_sphere_omp.cpp
	M			src/USER-OMP/fix_omp.cpp
	M			src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp
	M			src/USER-QMMM/fix_qmmm.cpp
	M			src/USER-REAXC/fix_qeq_reax.cpp
	M			src/comm.cpp
	M			src/compute_centro_atom.cpp
	M			src/compute_centro_atom.h
	M			src/compute_orientorder_atom.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/info.cpp
	M			src/math_extra.cpp
	M			src/math_extra.h
	M			src/min.cpp
	M			src/min_hftn.cpp
	M			src/min_hftn.h
	M			src/neigh_request.h
	M			src/pair_dpd.cpp
	M			src/pair_hybrid.cpp
	M			src/thermo.cpp
	M			src/version.h
	M			src/write_coeff.cpp
	P			test/02_commands/in.min-007 Copied to test/02_commands/in.min-009
	P			test/02_commands/in.min-009 Copied from test/02_commands/in.min-007