Merge pull request #497 from lammps/add-user-reaxc-omp
3c7417fb598d
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Authored by sjplimp <sjplimp@sandia.gov> on Jun 15 2017, 16:24.

Description

Merge pull request #497 from lammps/add-user-reaxc-omp

Add USER-OMP compatible OpenMP support to USER-REAXC

Committed

GitHub <noreply@github.com>

Jun 15 2017, 16:24

Pushed

junge

Oct 19 2017, 09:53

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Commit	Author	Details	Committed
2f6bbcfbbcba	Axel Kohlmeyer	output detailed multi-thread performance data only with "timer full"	Jun 9 2017
2686b7f830f8	Axel Kohlmeyer	simplify compatibility check for fix reax/c/bonds with pair styles	Jun 9 2017
d3a863e7af1c	Axel Kohlmeyer	when identifying molecules/clusters fall back to unfiltered coordinates for…	Jun 9 2017
64e8000720ec	Axel Kohlmeyer	expand error message requiring a reax/c derived pair style	Jun 9 2017
c160d0cd5eec	Axel Kohlmeyer	fix reax/c/species/omp doesn't is not needed anymore	Jun 9 2017
9222278fb5fa	Axel Kohlmeyer	match reax/c pair style variants against prefix and not full name	Jun 9 2017
302599640791	Axel Kohlmeyer	Merge branch 'master' into add-user-reaxc-omp	May 31 2017
d2b65590392e	Stan Moore	Fixing issue in fix_qeq_reax	May 31 2017
f1ec6dc41aa4	Axel Kohlmeyer	dead code removal and reformatting	May 26 2017
c3f6e27bfe2e	Axel Kohlmeyer	augment documentation for newly added multi-threaded reax/c styles	May 25 2017
0a2fe705114c	Axel Kohlmeyer	remove redundant code from fix qeq/reax and qeq/reax/omp	May 25 2017
271431ab1834	Axel Kohlmeyer	clean up code so it can be compiled with and without OpenMP enabled regardless…	May 24 2017
0e3cfbc007c8	Axel Kohlmeyer	remove trailing whitespace	May 24 2017
5345ad2da7bd	Axel Kohlmeyer	merge in the remainder of the USER-REAXC-OMP code. still a lot of work to do.	May 24 2017
bb890941ca40	Axel Kohlmeyer	first chunk of code from USER-REAXC-OMP imported and adapted into USER-REAXC	May 24 2017

				Path
	M			doc/src/Section_commands.txt
	M			doc/src/fix_qeq_reax.txt
	M			doc/src/pair_reaxc.txt
	M			src/Depend.sh
	M			src/USER-OMP/angle_dipole_omp.cpp
	A			src/USER-OMP/fix_qeq_reax_omp.cpp
	P			src/USER-OMP/fix_qeq_reax_omp.h Copied from src/USER-REAXC/fix_reaxc.h
	A			src/USER-OMP/pair_reaxc_omp.cpp
	A			src/USER-OMP/pair_reaxc_omp.h
	A			src/USER-OMP/reaxc_bond_orders_omp.cpp
	A			src/USER-OMP/reaxc_bond_orders_omp.h
	A			src/USER-OMP/reaxc_bonds_omp.cpp
	A			src/USER-OMP/reaxc_bonds_omp.h
	A			src/USER-OMP/reaxc_forces_omp.cpp
	A			src/USER-OMP/reaxc_forces_omp.h
	A			src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
	A			src/USER-OMP/reaxc_hydrogen_bonds_omp.h
	A			src/USER-OMP/reaxc_init_md_omp.cpp
	A			src/USER-OMP/reaxc_init_md_omp.h
	A			src/USER-OMP/reaxc_multi_body_omp.cpp
	A			src/USER-OMP/reaxc_multi_body_omp.h
	A			src/USER-OMP/reaxc_nonbonded_omp.cpp
	A			src/USER-OMP/reaxc_nonbonded_omp.h
	A			src/USER-OMP/reaxc_torsion_angles_omp.cpp
	A			src/USER-OMP/reaxc_torsion_angles_omp.h
	A			src/USER-OMP/reaxc_valence_angles_omp.cpp
	A			src/USER-OMP/reaxc_valence_angles_omp.h
	M			src/USER-REAXC/compute_spec_atom.cpp
	M			src/USER-REAXC/fix_qeq_reax.cpp
	M			src/USER-REAXC/fix_qeq_reax.h
	P			src/USER-REAXC/fix_reaxc.h Copied to src/USER-OMP/fix_qeq_reax_omp.h
	M			src/USER-REAXC/fix_reaxc_bonds.cpp
	M			src/USER-REAXC/fix_reaxc_species.cpp
	M			src/USER-REAXC/pair_reaxc.cpp
	M			src/USER-REAXC/pair_reaxc.h
	M			src/USER-REAXC/reaxc_allocate.cpp
	M			src/USER-REAXC/reaxc_control.cpp
	M			src/USER-REAXC/reaxc_types.h