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lammps/src/OPENMP
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Axel Kohlmeyer d79be293f5 move precomputation for factor_sqrt to individual Pair::compute() functions 
the special_lj values may be changed for individual hybrid sub-styles
with pair_modify pair special. thus the factor_sqrt[] array may have
incorrect values when computed during Pair::init_style().
2025-02-24 08:19:28 -05:00
..
angle_charmm_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
angle_charmm_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_class2_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
angle_class2_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_cosine_delta_omp.cpp
fix bug in angle style cosine/delta
2025-02-21 16:18:56 -05:00
angle_cosine_delta_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_cosine_omp.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
angle_cosine_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_cosine_periodic_omp.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
angle_cosine_periodic_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_cosine_shift_exp_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
angle_cosine_shift_exp_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_cosine_shift_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
angle_cosine_shift_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_cosine_squared_omp.cpp
reorder header
2024-03-29 21:32:08 -04:00
angle_cosine_squared_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_cosine_squared_restricted_omp.cpp
add OpenMP version of angle style cosine/squared/restricted
2024-03-29 21:31:40 -04:00
angle_cosine_squared_restricted_omp.h
add OpenMP version of angle style cosine/squared/restricted
2024-03-29 21:31:40 -04:00
angle_dipole_omp.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
angle_dipole_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_fourier_omp.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
angle_fourier_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_fourier_simple_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
angle_fourier_simple_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_harmonic_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
angle_harmonic_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_lepton_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
angle_lepton_omp.h
move lepton utilities to lepton_utils namespace in LEPTON package
2022-12-24 00:08:03 -05:00
angle_quartic_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
angle_quartic_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_spica_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
angle_spica_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_table_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
angle_table_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
bond_class2_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
bond_class2_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
bond_fene_expand_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
bond_fene_expand_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
bond_fene_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
bond_fene_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
bond_gromos_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
bond_gromos_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
bond_harmonic_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
bond_harmonic_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
bond_harmonic_shift_cut_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
bond_harmonic_shift_cut_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
bond_harmonic_shift_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
bond_harmonic_shift_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
bond_lepton_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
bond_lepton_omp.h
move lepton utilities to lepton_utils namespace in LEPTON package
2022-12-24 00:08:03 -05:00
bond_morse_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
bond_morse_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
bond_nonlinear_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
bond_nonlinear_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
bond_quartic_omp.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
bond_quartic_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
bond_table_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
bond_table_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral_charmm_omp.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
dihedral_charmm_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral_class2_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
dihedral_class2_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral_cosine_shift_exp_omp.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
dihedral_cosine_shift_exp_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral_fourier_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
dihedral_fourier_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral_harmonic_omp.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
dihedral_harmonic_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral_helix_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
dihedral_helix_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral_lepton_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
dihedral_lepton_omp.h
add dihedral style lepton including /omp variant
2022-12-26 16:44:49 -05:00
dihedral_multi_harmonic_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
dihedral_multi_harmonic_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral_nharmonic_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
dihedral_nharmonic_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral_opls_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
dihedral_opls_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral_quadratic_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
dihedral_quadratic_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral_table_omp.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
dihedral_table_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
domain_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
ewald_omp.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
ewald_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_gravity_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_gravity_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_neigh_history_omp.cpp
enable and apply clang-format
2023-04-21 12:27:14 -04:00
fix_neigh_history_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nh_asphere_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nh_asphere_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nh_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
fix_nh_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nh_sphere_omp.cpp
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
fix_nh_sphere_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nph_asphere_omp.cpp
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
fix_nph_asphere_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nph_omp.cpp
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
fix_nph_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nph_sphere_omp.cpp
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
fix_nph_sphere_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_npt_asphere_omp.cpp
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
fix_npt_asphere_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_npt_omp.cpp
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
fix_npt_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_npt_sphere_omp.cpp
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
fix_npt_sphere_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nve_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nve_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nve_sphere_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_nve_sphere_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nvt_asphere_omp.cpp
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
fix_nvt_asphere_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nvt_omp.cpp
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
fix_nvt_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nvt_sllod_omp.cpp
use references instead of copies when looping over list of selected fixes
2023-08-03 11:00:05 -04:00
fix_nvt_sllod_omp.h
address compilation failures
2022-12-31 22:10:32 -05:00
fix_nvt_sphere_omp.cpp
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
fix_nvt_sphere_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_omp.cpp
add /omp aliases to hybrid pair styles for consistency and added tests
2024-06-10 07:33:17 -04:00
fix_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_qeq_comb_omp.cpp
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
fix_qeq_comb_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_qeq_reaxff_omp.cpp
remove redundant calls to fmt::format() from calls to error->one/all() and utils::logmesg()
2023-09-26 23:56:51 -04:00
fix_qeq_reaxff_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_rigid_nh_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
fix_rigid_nh_omp.h
correct usage of virtual and override for rigid fixes and OpenMP versions
2023-11-11 05:56:06 -05:00
fix_rigid_nph_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_rigid_nph_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_rigid_npt_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_rigid_npt_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_rigid_nve_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_rigid_nve_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_rigid_nvt_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_rigid_nvt_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_rigid_omp.cpp
avoid uninitialized access and get a "clean" core dump if the wrong pointer is used.
2024-08-06 16:08:41 -04:00
fix_rigid_omp.h
correct usage of virtual and override for rigid fixes and OpenMP versions
2023-11-11 05:56:06 -05:00
fix_rigid_small_omp.cpp
fix copy and paste bug
2025-02-19 07:36:20 -05:00
fix_rigid_small_omp.h
correct usage of virtual and override for rigid fixes and OpenMP versions
2023-11-11 05:56:06 -05:00
improper_class2_omp.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
improper_class2_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
improper_cossq_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
improper_cossq_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
improper_cvff_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
improper_cvff_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
improper_fourier_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
improper_fourier_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
improper_harmonic_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
improper_harmonic_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
improper_ring_omp.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
improper_ring_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
improper_umbrella_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
improper_umbrella_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
Install.sh
remove some legacy code and update for more recent code changes
2023-01-05 22:53:42 -05:00
msm_cg_omp.cpp
make use of new Error class APIs
2025-01-22 22:15:08 -05:00
msm_cg_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
msm_omp.cpp
make use of new Error class APIs
2025-01-22 22:15:08 -05:00
msm_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_bin_ghost_omp.cpp
improvements from clang-tidy
2023-12-21 14:25:31 -05:00
npair_bin_ghost_omp.h
Updating OPENMP package
2022-11-12 16:18:11 -07:00
npair_bin_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_bin_omp.h
Merging atomonly npair styles, minor fixes
2023-10-23 16:14:56 -06:00
npair_halffull_omp.cpp
Changing logic for self-bin check, newton+ortho
2023-11-01 12:22:30 -06:00
npair_halffull_omp.h
Merge conflicts
2023-12-08 22:45:17 -07:00
npair_multi_old_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_multi_old_omp.h
Updating OPENMP package
2022-11-12 16:18:11 -07:00
npair_multi_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_multi_omp.h
Merging atomonly npair styles, minor fixes
2023-10-23 16:14:56 -06:00
npair_nsq_ghost_omp.cpp
Changing logic for self-bin check, newton+ortho
2023-11-01 12:22:30 -06:00
npair_nsq_ghost_omp.h
Updating OPENMP package
2022-11-12 16:18:11 -07:00
npair_nsq_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_nsq_omp.h
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
npair_omp.h
must re-initialized threads also for neigbor lists
2023-10-11 02:05:23 -04:00
npair_respa_bin_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_respa_bin_omp.h
Updating OPENMP package
2022-11-12 16:18:11 -07:00
npair_respa_nsq_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_respa_nsq_omp.h
correct typo
2024-01-16 04:11:56 -05:00
npair_skip_omp.h
reformat and remove duplicate NP_MULTI_OLD flags
2024-06-18 21:21:20 -04:00
npair_trim_omp.cpp
Changing logic for self-bin check, newton+ortho
2023-11-01 12:22:30 -06:00
npair_trim_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_adp_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_adp_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_agni_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_agni_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_airebo_morse_omp.cpp
enable and apply clang-format
2023-03-25 06:30:19 -04:00
pair_airebo_morse_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_airebo_omp.cpp
cosmetic
2024-08-06 15:50:50 -04:00
pair_airebo_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_beck_omp.cpp
enable and apply clang-format
2023-02-13 10:56:02 -05:00
pair_beck_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_born_coul_long_omp.cpp
some more constant cleanups
2024-02-06 05:13:12 -05:00
pair_born_coul_long_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_born_coul_msm_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_born_coul_msm_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_born_coul_wolf_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_born_coul_wolf_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_born_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_born_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_brownian_omp.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
pair_brownian_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_brownian_poly_omp.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
pair_brownian_poly_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_buck_coul_cut_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_buck_coul_cut_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_buck_coul_long_omp.cpp
some more constant cleanups
2024-02-06 05:13:12 -05:00
pair_buck_coul_long_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_buck_coul_msm_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_buck_coul_msm_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_buck_long_coul_long_omp.cpp
some more constant cleanups
2024-02-06 05:13:12 -05:00
pair_buck_long_coul_long_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_buck_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_buck_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_colloid_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_colloid_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_comb_omp.cpp
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
pair_comb_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_cut_global_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_cut_global_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_cut_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_cut_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_cut_soft_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_cut_soft_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_debye_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_debye_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_diel_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_diel_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_dsf_omp.cpp
move ewald_const.h to src and apply it to a few more files
2024-02-13 08:02:32 -05:00
pair_coul_dsf_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_long_omp.cpp
some more constant cleanups
2024-02-06 05:13:12 -05:00
pair_coul_long_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_long_soft_omp.cpp
some more constant cleanups
2024-02-06 05:13:12 -05:00
pair_coul_long_soft_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_msm_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_msm_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_wolf_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_wolf_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_dpd_ext_omp.cpp
move precomputation for factor_sqrt to individual Pair::compute() functions
2025-02-24 08:19:28 -05:00
pair_dpd_ext_omp.h
port dpd/ext pair styles to OPENMP package
2022-12-18 16:41:09 -05:00
pair_dpd_ext_tstat_omp.cpp
move precomputation for factor_sqrt to individual Pair::compute() functions
2025-02-24 08:19:28 -05:00
pair_dpd_ext_tstat_omp.h
port dpd/ext pair styles to OPENMP package
2022-12-18 16:41:09 -05:00
pair_dpd_omp.cpp
move precomputation for factor_sqrt to individual Pair::compute() functions
2025-02-24 08:19:28 -05:00
pair_dpd_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_dpd_tstat_omp.cpp
move precomputation for factor_sqrt to individual Pair::compute() functions
2025-02-24 08:19:28 -05:00
pair_dpd_tstat_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_eam_alloy_omp.cpp
enable and apply clang-format, remove redundant code, improve error message for EAM potential pair styles
2023-03-25 06:48:59 -04:00
pair_eam_alloy_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_eam_fs_omp.cpp
enable and apply clang-format, remove redundant code, improve error message for EAM potential pair styles
2023-03-25 06:48:59 -04:00
pair_eam_fs_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_eam_omp.cpp
move communication for eam/omp warning outside the threaded region. undo for INTEL
2024-04-17 14:37:51 -04:00
pair_eam_omp.h
move communication for eam/omp warning outside the threaded region. undo for INTEL
2024-04-17 14:37:51 -04:00
pair_edip_omp.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
pair_edip_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_eim_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_eim_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_gauss_cut_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_gauss_cut_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_gauss_omp.cpp
consistently support special_bonds settings in pair style gauss
2023-02-10 04:47:19 -05:00
pair_gauss_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_gayberne_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_gayberne_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_gran_hertz_history_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_gran_hertz_history_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_gran_hooke_history_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_gran_hooke_history_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_gran_hooke_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_gran_hooke_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_harmonic_cut_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_harmonic_cut_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_hbond_dreiding_lj_angleoffset_omp.cpp
the /angleoffset versions have their own different parameter file and reader
2025-01-28 21:33:44 -05:00
pair_hbond_dreiding_lj_angleoffset_omp.h
the /angleoffset versions have their own different parameter file and reader
2025-01-28 21:33:44 -05:00
pair_hbond_dreiding_lj_omp.cpp
update and synchronize with implementation of the non-OPENMP version
2025-01-28 21:33:03 -05:00
pair_hbond_dreiding_lj_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_hbond_dreiding_morse_angleoffset_omp.cpp
the /angleoffset versions have their own different parameter file and reader
2025-01-28 21:33:44 -05:00
pair_hbond_dreiding_morse_angleoffset_omp.h
whitespace
2025-01-28 21:35:11 -05:00
pair_hbond_dreiding_morse_omp.cpp
update and synchronize with implementation of the non-OPENMP version
2025-01-28 21:33:03 -05:00
pair_hbond_dreiding_morse_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lepton_coul_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
pair_lepton_coul_omp.h
implement pair style lepton/coul and lepton/coul/omp
2023-01-06 07:27:28 -05:00
pair_lepton_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
pair_lepton_omp.h
move lepton utilities to lepton_utils namespace in LEPTON package
2022-12-24 00:08:03 -05:00
pair_lepton_sphere_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
pair_lepton_sphere_omp.h
add OPENMP package versions of pair styles lj/sphere and lepton/sphere
2023-03-28 21:03:20 -04:00
pair_lj96_cut_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj96_cut_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_charmm_implicit_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_charmm_implicit_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_charmm_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_charmm_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_long_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_long_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_long_soft_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_long_soft_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_msm_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_msm_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_class2_coul_cut_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_class2_coul_cut_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_class2_coul_long_omp.cpp
some more constant cleanups
2024-02-06 05:13:12 -05:00
pair_lj_class2_coul_long_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_class2_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_class2_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cubic_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cubic_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_cut_dielectric_omp.cpp
Merge branch 'upstream' into dielectric-updates
2022-12-25 15:13:46 -06:00
pair_lj_cut_coul_cut_dielectric_omp.h
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
pair_lj_cut_coul_cut_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_cut_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_cut_soft_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_cut_soft_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_debye_dielectric_omp.cpp
Merge branch 'upstream' into dielectric-updates
2022-12-25 15:13:46 -06:00
pair_lj_cut_coul_debye_dielectric_omp.h
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
pair_lj_cut_coul_debye_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_debye_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_dsf_omp.cpp
move ewald_const.h to src and apply it to a few more files
2024-02-13 08:02:32 -05:00
pair_lj_cut_coul_dsf_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_long_dielectric_omp.cpp
Merge branch 'upstream' into dielectric-updates
2022-12-25 15:13:46 -06:00
pair_lj_cut_coul_long_dielectric_omp.h
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
pair_lj_cut_coul_long_omp.cpp
some more constant cleanups
2024-02-06 05:13:12 -05:00
pair_lj_cut_coul_long_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_long_soft_omp.cpp
some more constant cleanups
2024-02-06 05:13:12 -05:00
pair_lj_cut_coul_long_soft_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_msm_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_msm_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_wolf_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_wolf_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_dipole_cut_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_dipole_cut_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_soft_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_soft_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_sphere_omp.cpp
rename lj/sphere to lj/cut/sphere and add (yet non-functional) lj/expand/sphere
2023-04-06 08:18:56 -04:00
pair_lj_cut_sphere_omp.h
rename lj/sphere to lj/cut/sphere and add (yet non-functional) lj/expand/sphere
2023-04-06 08:18:56 -04:00
pair_lj_cut_thole_long_omp.cpp
some more constant cleanups
2024-02-06 05:13:12 -05:00
pair_lj_cut_thole_long_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_tip4p_cut_omp.cpp
make certain local virial storage is initialized
2024-08-23 00:02:59 -04:00
pair_lj_cut_tip4p_cut_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_tip4p_long_omp.cpp
make certain local virial storage is initialized
2024-08-23 00:02:59 -04:00
pair_lj_cut_tip4p_long_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_tip4p_long_soft_omp.cpp
make certain local virial storage is initialized
2024-08-23 00:02:59 -04:00
pair_lj_cut_tip4p_long_soft_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_expand_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_expand_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_expand_sphere_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
pair_lj_expand_sphere_omp.h
rename lj/sphere to lj/cut/sphere and add (yet non-functional) lj/expand/sphere
2023-04-06 08:18:56 -04:00
pair_lj_gromacs_coul_gromacs_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_gromacs_coul_gromacs_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_gromacs_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_gromacs_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_long_coul_long_omp.cpp
some more constant cleanups
2024-02-06 05:13:12 -05:00
pair_lj_long_coul_long_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_long_tip4p_long_omp.cpp
make certain local virial storage is initialized
2024-08-23 00:02:59 -04:00
pair_lj_long_tip4p_long_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_relres_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_relres_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_sf_dipole_sf_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_sf_dipole_sf_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_smooth_linear_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_smooth_linear_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_smooth_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_smooth_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_spica_coul_long_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_spica_coul_long_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_spica_coul_msm_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_spica_coul_msm_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_spica_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_spica_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lubricate_omp.cpp
move fix wall style enumerator to header and import from there for consistency
2024-01-19 12:58:48 -05:00
pair_lubricate_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lubricate_poly_omp.cpp
move fix wall style enumerator to header and import from there for consistency
2024-01-19 12:58:48 -05:00
pair_lubricate_poly_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_meam_spline_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_meam_spline_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_morse_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_morse_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_morse_smooth_linear_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_morse_smooth_linear_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_nm_cut_coul_cut_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_nm_cut_coul_cut_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_nm_cut_coul_long_omp.cpp
some more constant cleanups
2024-02-06 05:13:12 -05:00
pair_nm_cut_coul_long_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_nm_cut_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_nm_cut_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_pedone_omp.cpp
add OPENMP version and apply clang-format
2024-04-09 07:55:26 -04:00
pair_pedone_omp.h
add OPENMP version and apply clang-format
2024-04-09 07:55:26 -04:00
pair_peri_lps_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_peri_lps_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_peri_pmb_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_peri_pmb_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_reaxff_omp.cpp
accept qtpie/reaxff also for reaxff/omp
2024-11-15 13:27:28 -05:00
pair_reaxff_omp.h
remove reax/c aliases and related code checking for them
2023-11-30 05:41:05 -05:00
pair_rebo_omp.cpp
enable and apply clang-format
2023-03-25 06:30:19 -04:00
pair_rebo_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_rebomos_omp.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
pair_rebomos_omp.h
add OPENMP package version of pair style rebomos
2024-02-22 15:17:46 -05:00
pair_resquared_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_resquared_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_soft_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
pair_soft_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_sw_mod_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_sw_mod_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_sw_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_sw_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_table_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_table_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_tersoff_mod_c_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_tersoff_mod_c_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_tersoff_mod_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_tersoff_mod_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_tersoff_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_tersoff_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_tersoff_table_omp.cpp
a few more define to constexpr translations
2024-02-06 05:38:14 -05:00
pair_tersoff_table_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_tersoff_zbl_omp.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
pair_tersoff_zbl_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_tip4p_cut_omp.cpp
make certain local virial storage is initialized
2024-08-23 00:02:59 -04:00
pair_tip4p_cut_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_tip4p_long_omp.cpp
make certain local virial storage is initialized
2024-08-23 00:02:59 -04:00
pair_tip4p_long_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_tip4p_long_soft_omp.cpp
make certain local virial storage is initialized
2024-08-23 00:02:59 -04:00
pair_tip4p_long_soft_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_ufm_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_ufm_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_vashishta_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_vashishta_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_vashishta_table_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_vashishta_table_omp.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_yukawa_colloid_omp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_yukawa_colloid_omp.h
update developer reference text
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pair_yukawa_omp.cpp
update developer reference text
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pair_yukawa_omp.h
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pair_zbl_omp.cpp
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pair_zbl_omp.h
update developer reference text
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pppm_cg_omp.cpp
remove unused constants
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pppm_cg_omp.h
update developer reference text
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pppm_disp_omp.cpp
use simpler std::string concatenation instead of implicit fmt::format() processing
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pppm_disp_omp.h
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pppm_disp_tip4p_omp.cpp
use simpler std::string concatenation instead of implicit fmt::format() processing
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pppm_disp_tip4p_omp.h
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pppm_omp.cpp
some more define to static constexpr conversions
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pppm_omp.h
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pppm_tip4p_omp.cpp
use simpler std::string concatenation instead of implicit fmt::format() processing
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pppm_tip4p_omp.h
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README
rename USER-OMP to OPENMP
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reaxff_bond_orders_omp.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
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reaxff_bonds_omp.cpp
consistently skip over computing interactions with atoms set to NULL in hybrid styles
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reaxff_forces_omp.cpp
re-align ReaxFF OpenMP version of ValidateLists with serial version
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reaxff_hydrogen_bonds_omp.cpp
consistently skip over computing interactions with atoms set to NULL in hybrid styles
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reaxff_init_md_omp.cpp
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reaxff_multi_body_omp.cpp
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reaxff_nonbonded_omp.cpp
Add ACKS2 charge equilibration method to REAXFF and support for electric fields in QEq
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reaxff_omp.h
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reaxff_torsion_angles_omp.cpp
a few final updates
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reaxff_valence_angles_omp.cpp
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respa_omp.cpp
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respa_omp.h
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thr_data.cpp
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thr_data.h
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thr_omp.cpp
enforce that the number of threads is properly reset for /omp styles
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thr_omp.h
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README 

This package provides OpenMP multi-threading support and other
optimizations of various LAMMPS pair styles, dihedral styles, and fix
styles.

See this section of the manual to get started:

doc/Section_accelerate.html, sub-section 5.2

The person who created this package is Axel Kohlmeyer at Temple U
(akohlmey at gmail.com).  Contact him directly if you have questions.