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lammps/src/KOKKOS
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Axel Kohlmeyer ee9c7cbe3a Merge pull request #3701 from stanmoore1/kk_4.0_deprecated 
Remove deprecated Kokkos code
2023-03-23 18:07:56 -04:00
..
angle_charmm_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
angle_charmm_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_class2_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
angle_class2_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_cosine_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
angle_cosine_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_harmonic_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
angle_harmonic_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
atom_kokkos.cpp
Fix logic for Kokkos hybrid atomvec
2023-01-24 14:15:58 -07:00
atom_kokkos.h
Added lj/cut/dipole/cut/kk and lj/expand/coul/long/kk, added AtomVecKokkos, enabled FixNVESphereKokkos to update dipole
2023-01-28 00:34:55 -06:00
atom_map_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
atom_vec_angle_kokkos.cpp
Refactor Kokkos AtomVec
2022-12-12 17:34:18 -07:00
atom_vec_angle_kokkos.h
Remove more redundant variables
2022-12-13 10:56:56 -07:00
atom_vec_atomic_kokkos.cpp
Refactor Kokkos AtomVec
2022-12-12 17:34:18 -07:00
atom_vec_atomic_kokkos.h
Small cleanup
2023-02-02 12:19:55 -07:00
atom_vec_bond_kokkos.cpp
Refactor Kokkos AtomVec
2022-12-12 17:34:18 -07:00
atom_vec_bond_kokkos.h
Remove more redundant variables
2022-12-13 10:56:56 -07:00
atom_vec_charge_kokkos.cpp
ensure local q pointer is initialized to NULL
2023-02-08 10:24:29 -05:00
atom_vec_charge_kokkos.h
Remove more redundant variables
2022-12-13 10:56:56 -07:00
atom_vec_dipole_kokkos.cpp
ensure local q pointer is initialized to NULL
2023-02-08 10:24:29 -05:00
atom_vec_dipole_kokkos.h
Removed the class member variable mu in the AtomVecDipoleKokkos that shadows the parent's variable mu, now as protected
2023-02-02 15:31:10 -06:00
atom_vec_dpd_kokkos.cpp
Refactor Kokkos AtomVec
2022-12-12 17:34:18 -07:00
atom_vec_dpd_kokkos.h
Remove more redundant variables
2022-12-13 10:56:56 -07:00
atom_vec_full_kokkos.cpp
Refactor Kokkos AtomVec
2022-12-12 17:34:18 -07:00
atom_vec_full_kokkos.h
Remove more redundant variables
2022-12-13 10:56:56 -07:00
atom_vec_hybrid_kokkos.cpp
apply changes suggested by clang-tidy
2023-01-27 11:49:43 -05:00
atom_vec_hybrid_kokkos.h
apply changes suggested by clang-tidy
2023-01-27 11:49:43 -05:00
atom_vec_kokkos.cpp
Prevent double free of CPU memory
2022-12-14 13:58:10 -07:00
atom_vec_kokkos.h
add override keyword
2022-12-14 16:15:24 -05:00
atom_vec_molecular_kokkos.cpp
Refactor Kokkos AtomVec
2022-12-12 17:34:18 -07:00
atom_vec_molecular_kokkos.h
Remove more redundant variables
2022-12-13 10:56:56 -07:00
atom_vec_sphere_kokkos.cpp
Refactor Kokkos AtomVec
2022-12-12 17:34:18 -07:00
atom_vec_sphere_kokkos.h
Remove more redundant variables
2022-12-13 10:56:56 -07:00
atom_vec_spin_kokkos.cpp
Refactor Kokkos AtomVec
2022-12-12 17:34:18 -07:00
atom_vec_spin_kokkos.h
Remove more redundant variables
2022-12-13 10:56:56 -07:00
bond_class2_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
bond_class2_kokkos.h
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2022-10-24 11:08:26 -04:00
bond_fene_kokkos.cpp
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2022-10-24 11:08:26 -04:00
bond_fene_kokkos.h
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2022-10-24 11:08:26 -04:00
bond_harmonic_kokkos.cpp
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2022-10-24 11:08:26 -04:00
bond_harmonic_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
comm_kokkos.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
comm_kokkos.h
Small cleanup
2022-12-13 12:10:56 -07:00
comm_tiled_kokkos.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
comm_tiled_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_ave_sphere_atom_kokkos.cpp
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2022-10-24 11:08:26 -04:00
compute_ave_sphere_atom_kokkos.h
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2022-10-24 11:08:26 -04:00
compute_coord_atom_kokkos.cpp
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2022-10-24 11:08:26 -04:00
compute_coord_atom_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_orientorder_atom_kokkos.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
compute_orientorder_atom_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_deform_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_deform_kokkos.h
Remove unused volatile overloads
2023-03-23 09:06:08 -06:00
compute_temp_kokkos.cpp
Store first, not last AtomVec created for hybrid
2023-01-16 17:53:47 -07:00
compute_temp_kokkos.h
Remove unused volatile overloads
2023-03-23 09:06:08 -06:00
dihedral_charmm_kokkos.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
dihedral_charmm_kokkos.h
Remove unused volatile overloads
2023-03-23 09:06:08 -06:00
dihedral_class2_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral_class2_kokkos.h
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2022-10-24 11:08:26 -04:00
dihedral_harmonic_kokkos.cpp
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2022-10-24 11:08:26 -04:00
dihedral_harmonic_kokkos.h
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2022-10-24 11:08:26 -04:00
dihedral_opls_kokkos.cpp
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2022-10-24 11:08:26 -04:00
dihedral_opls_kokkos.h
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2022-10-24 11:08:26 -04:00
domain_kokkos.cpp
Remove deprecated code
2023-03-23 09:05:48 -06:00
domain_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
dynamical_matrix_kokkos.cpp
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2022-10-24 11:08:26 -04:00
dynamical_matrix_kokkos.h
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2022-10-24 11:08:26 -04:00
fft3d_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fft3d_kokkos.h
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2022-10-24 11:08:26 -04:00
fftdata_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_acks2_reaxff_kokkos.cpp
consistently use Kokkos:: namespace prefix when calling deep_copy()
2023-01-08 11:07:47 -05:00
fix_acks2_reaxff_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_deform_kokkos.cpp
Allow fix_deform/kk to use rigid bodies
2023-02-23 14:58:59 -07:00
fix_deform_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_dpd_energy_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_dpd_energy_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_dt_reset_kokkos.cpp
Small cleanup, docs
2022-12-16 15:18:57 -07:00
fix_dt_reset_kokkos.h
First working version (rmass not tested yet)
2022-11-10 22:33:19 +01:00
fix_enforce2d_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_enforce2d_kokkos.h
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2022-10-24 11:08:26 -04:00
fix_eos_table_rx_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_eos_table_rx_kokkos.h
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2022-10-24 11:08:26 -04:00
fix_freeze_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_freeze_kokkos.h
Remove unused volatile overloads
2023-03-23 09:06:08 -06:00
fix_gravity_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_gravity_kokkos.h
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2022-10-24 11:08:26 -04:00
fix_langevin_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_langevin_kokkos.h
Remove unused volatile overloads
2023-03-23 09:06:08 -06:00
fix_minimize_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_minimize_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_momentum_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_momentum_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_neigh_history_kokkos.cpp
consistently use Kokkos:: namespace prefix when calling deep_copy()
2023-01-08 11:07:47 -05:00
fix_neigh_history_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nh_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_nh_kokkos.h
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2022-10-24 11:08:26 -04:00
fix_nph_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_nph_kokkos.h
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2022-10-24 11:08:26 -04:00
fix_npt_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_npt_kokkos.h
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2022-10-24 11:08:26 -04:00
fix_nve_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_nve_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nve_sphere_kokkos.cpp
Added lj/cut/dipole/cut/kk and lj/expand/coul/long/kk, added AtomVecKokkos, enabled FixNVESphereKokkos to update dipole
2023-01-28 00:34:55 -06:00
fix_nve_sphere_kokkos.h
Added lj/cut/dipole/cut/kk and lj/expand/coul/long/kk, added AtomVecKokkos, enabled FixNVESphereKokkos to update dipole
2023-01-28 00:34:55 -06:00
fix_nvt_kokkos.cpp
Use group for Kokkos nvt temp compute
2023-01-25 14:01:21 -07:00
fix_nvt_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nvt_sllod_kokkos.cpp
Add this
2023-01-25 14:11:49 -07:00
fix_nvt_sllod_kokkos.h
address compilation failures
2022-12-31 22:10:32 -05:00
fix_property_atom_kokkos.cpp
synchronize Kokkos version of grow_atoms() with base version
2023-03-22 15:02:49 -04:00
fix_property_atom_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_qeq_reaxff_kokkos.cpp
Fix memory leak in Kokkos ReaxFF
2023-01-27 11:28:41 -07:00
fix_qeq_reaxff_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_reaxff_bonds_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_reaxff_bonds_kokkos.h
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2022-10-24 11:08:26 -04:00
fix_reaxff_species_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_reaxff_species_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_rx_kokkos.cpp
cosmetic. remove commented out debug code.
2023-03-22 15:03:52 -04:00
fix_rx_kokkos.h
Remove unused volatile overloads
2023-03-23 09:06:08 -06:00
fix_setforce_kokkos.cpp
Small tweaks
2023-01-25 11:51:35 -07:00
fix_setforce_kokkos.h
Remove unused volatile overloads
2023-03-23 09:06:08 -06:00
fix_shake_kokkos.cpp
Fix memory leak in Kokkos fix shake
2022-12-14 15:05:27 -07:00
fix_shake_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_shardlow_kokkos.cpp
consistently use Kokkos:: namespace prefix when calling deep_copy()
2023-01-08 11:07:47 -05:00
fix_shardlow_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_viscous_kokkos.cpp
CUDA should work now
2022-11-10 18:52:28 +01:00
fix_viscous_kokkos.h
CUDA should work now
2022-11-10 18:52:28 +01:00
fix_wall_lj93_kokkos.cpp
remove unused namespace import
2023-02-22 19:06:07 -05:00
fix_wall_lj93_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_wall_reflect_kokkos.cpp
remove unused namespace import
2023-02-22 19:06:07 -05:00
fix_wall_reflect_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
grid3d_kokkos.cpp
Remove unused var
2022-12-16 16:22:20 -07:00
grid3d_kokkos.h
Port grid3d changes to Kokkos
2022-12-16 12:04:49 -07:00
improper_class2_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
improper_class2_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
improper_harmonic_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
improper_harmonic_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
Install.sh
Small cleanup
2023-02-02 12:19:55 -07:00
kissfft_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
kokkos_base_fft.h
update developer reference text
2022-10-24 11:08:26 -04:00
kokkos_base.h
update developer reference text
2022-10-24 11:08:26 -04:00
kokkos_few.h
Remove unused volatile overloads
2023-03-23 09:06:08 -06:00
kokkos_type.h
Remove unused volatile overloads
2023-03-23 09:06:08 -06:00
kokkos.cpp
Merge branch 'develop' of https://github.com/lammps/lammps into kk_overlap
2023-02-02 13:34:28 -07:00
kokkos.h
Merge branch 'develop' of https://github.com/lammps/lammps into kk_overlap
2023-02-02 13:34:28 -07:00
math_special_kokkos.cpp
small tweaks
2022-07-01 12:28:13 -06:00
math_special_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
meam_dens_final_kokkos.h
Style changes
2023-01-25 14:52:02 -07:00
meam_dens_init_kokkos.h
Remove 'this->' in device code
2023-01-26 15:03:20 -07:00
meam_force_kokkos.h
Remove this->
2023-02-02 10:25:31 -07:00
meam_funcs_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
meam_impl_kokkos.h
Format and clean Kokkos MEAM
2023-01-24 11:02:14 -07:00
meam_kokkos.h
Format and clean Kokkos MEAM
2023-01-24 11:02:14 -07:00
meam_setup_done_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
memory_kokkos.h
Merge branch 'develop' of https://github.com/lammps/lammps into kokkos-mliap-so3
2022-10-24 13:45:14 -06:00
min_cg_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
min_cg_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
min_kokkos.cpp
Small bugfixes for Kokkos
2023-01-25 11:28:16 -07:00
min_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
min_linesearch_kokkos.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
min_linesearch_kokkos.h
Remove unused volatile overloads
2023-03-23 09:06:08 -06:00
mliap_data_kokkos.cpp
Update Kokkos and confirm computes work
2023-02-16 19:59:25 -07:00
mliap_data_kokkos.h
Developed MLIAP-KOKKOS version of the Unified model/descriptor
2023-01-23 18:01:26 +01:00
mliap_descriptor_kokkos.h
Small cleanup
2022-11-01 07:20:17 -07:00
mliap_descriptor_so3_kokkos.cpp
apply changes suggested by clang-tidy
2023-01-27 11:49:43 -05:00
mliap_descriptor_so3_kokkos.h
apply changes suggested by clang-tidy
2023-01-27 11:49:43 -05:00
mliap_model_kokkos.h
some coding style and clang-format updates
2022-10-24 19:53:55 -04:00
mliap_model_linear_kokkos.cpp
Small cleanup
2022-11-01 07:20:17 -07:00
mliap_model_linear_kokkos.h
some coding style and clang-format updates
2022-10-24 19:53:55 -04:00
mliap_model_python_couple_kokkos.pyx
conditionalized import of cupy
2022-12-28 17:32:39 +01:00
mliap_model_python_kokkos.cpp
whitespace
2023-01-03 11:31:43 -07:00
mliap_model_python_kokkos.h
Developed MLIAP-KOKKOS version of the Unified model/descriptor
2023-01-23 18:01:26 +01:00
mliap_so3_kokkos.cpp
silence compiler warnings
2022-11-02 15:23:54 -04:00
mliap_so3_kokkos.h
some coding style and clang-format updates
2022-10-24 19:53:55 -04:00
mliap_unified_couple_kokkos.pyx
Fixed code to run with hippynn
2023-02-23 15:53:43 +01:00
mliap_unified_kokkos.cpp
Fixed code to run with hippynn
2023-02-23 15:53:43 +01:00
mliap_unified_kokkos.h
Developed MLIAP-KOKKOS version of the Unified model/descriptor
2023-01-23 18:01:26 +01:00
modify_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
modify_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
nbin_kokkos.cpp
consistently use Kokkos:: namespace prefix when calling deep_copy()
2023-01-08 11:07:47 -05:00
nbin_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
nbin_ssa_kokkos.cpp
consistently use Kokkos:: namespace prefix when calling deep_copy()
2023-01-08 11:07:47 -05:00
nbin_ssa_kokkos.h
Remove deprecated code
2023-03-23 09:05:48 -06:00
neigh_bond_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
neigh_bond_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
neigh_list_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
neigh_list_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
neighbor_kokkos.cpp
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2022-10-24 11:08:26 -04:00
neighbor_kokkos.h
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2022-10-24 11:08:26 -04:00
npair_copy_kokkos.cpp
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2022-10-24 11:08:26 -04:00
npair_copy_kokkos.h
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2022-10-24 11:08:26 -04:00
npair_halffull_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_halffull_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_kokkos.cpp
Need to keep check for newton on
2023-03-01 13:05:22 -07:00
npair_kokkos.h
Fix logic issues in Kokkos neigh build
2023-03-01 12:08:33 -07:00
npair_skip_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_skip_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_ssa_kokkos.cpp
consistently use Kokkos:: namespace prefix when calling deep_copy()
2023-01-08 11:07:47 -05:00
npair_ssa_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_trim_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_trim_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
pack_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_adp_kokkos.cpp
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_adp_kokkos.h
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_buck_coul_cut_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_buck_coul_cut_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_buck_coul_long_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_buck_coul_long_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_buck_kokkos.cpp
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_buck_kokkos.h
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_coul_cut_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_cut_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_coul_debye_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_coul_debye_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_coul_dsf_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_coul_dsf_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_coul_long_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_coul_long_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_coul_wolf_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_coul_wolf_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_dpd_ext_kokkos.cpp
make consistent
2023-01-03 14:19:34 -05:00
pair_dpd_ext_kokkos.h
propagate DPD exclusion changes to INTEL and KOKKOS packages
2023-01-02 11:33:08 -05:00
pair_dpd_ext_tstat_kokkos.cpp
make consistent
2023-01-03 14:19:34 -05:00
pair_dpd_ext_tstat_kokkos.h
propagate DPD exclusion changes to INTEL and KOKKOS packages
2023-01-02 11:33:08 -05:00
pair_dpd_fdt_energy_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_dpd_fdt_energy_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_dpd_kokkos.cpp
make consistent
2023-01-03 14:19:34 -05:00
pair_dpd_kokkos.h
propagate DPD exclusion changes to INTEL and KOKKOS packages
2023-01-02 11:33:08 -05:00
pair_dpd_tstat_kokkos.cpp
make consistent
2023-01-03 14:19:34 -05:00
pair_dpd_tstat_kokkos.h
propagate DPD exclusion changes to INTEL and KOKKOS packages
2023-01-02 11:33:08 -05:00
pair_eam_alloy_kokkos.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
pair_eam_alloy_kokkos.h
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_eam_fs_kokkos.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
pair_eam_fs_kokkos.h
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_eam_kokkos.cpp
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_eam_kokkos.h
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_exp6_rx_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_exp6_rx_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_gran_hooke_history_kokkos.cpp
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_gran_hooke_history_kokkos.h
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_hybrid_kokkos.cpp
Another tweak
2023-02-02 13:32:56 -07:00
pair_hybrid_kokkos.h
Disable Kokkos GPU <--> CPU overlap when using pair hybrid with non-Kokkos styles
2023-02-01 16:13:09 -07:00
pair_hybrid_overlay_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_hybrid_overlay_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_charmm_implicit_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_charmm_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_charmm_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_long_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_long_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_lj_class2_coul_cut_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_lj_class2_coul_cut_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_lj_class2_coul_long_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_lj_class2_coul_long_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_lj_class2_kokkos.cpp
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_lj_class2_kokkos.h
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_lj_cut_coul_cut_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_cut_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_debye_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_debye_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_dsf_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_dsf_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_long_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_long_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_lj_cut_dipole_cut_kokkos.cpp
Fix bug in full logic
2023-02-03 09:59:24 -07:00
pair_lj_cut_dipole_cut_kokkos.h
Corrected per-atom energy and stress tally, removed the redundant kernel in lj/cut/dipole/cut/kk
2023-02-03 09:57:17 -06:00
pair_lj_cut_kokkos.cpp
Small cleanup
2023-02-02 12:19:55 -07:00
pair_lj_cut_kokkos.h
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_lj_expand_coul_long_kokkos.cpp
Small cleanup
2023-02-02 12:19:55 -07:00
pair_lj_expand_coul_long_kokkos.h
Small cleanup
2023-02-02 12:19:55 -07:00
pair_lj_expand_kokkos.cpp
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_lj_expand_kokkos.h
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_lj_gromacs_coul_gromacs_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_lj_gromacs_coul_gromacs_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_lj_gromacs_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_lj_gromacs_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_lj_spica_kokkos.cpp
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_lj_spica_kokkos.h
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_meam_kokkos.cpp
convert "ms" pair style flag for MEAM into meam/ms pair style
2023-01-26 15:23:31 -05:00
pair_meam_kokkos.h
convert "ms" pair style flag for MEAM into meam/ms pair style
2023-01-26 15:23:31 -05:00
pair_meam_ms_kokkos.cpp
convert "ms" pair style flag for MEAM into meam/ms pair style
2023-01-26 15:23:31 -05:00
pair_meam_ms_kokkos.h
convert "ms" pair style flag for MEAM into meam/ms pair style
2023-01-26 15:23:31 -05:00
pair_mliap_kokkos.cpp
Fixed code to run with hippynn
2023-02-23 15:53:43 +01:00
pair_mliap_kokkos.h
update developer contact info
2022-10-24 19:08:44 -04:00
pair_morse_kokkos.cpp
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_morse_kokkos.h
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_multi_lucy_rx_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_multi_lucy_rx_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_pace_extrapolation_kokkos.cpp
fix typo
2023-01-08 11:03:32 -05:00
pair_pace_extrapolation_kokkos.h
- replace #include "ace-evaluator/ace_radial.h" in pair_pace_kokkos.h and pair_pace_extrapolation_kokkos.h with forward declaration "class SplineInterpolator;"
2023-01-04 12:46:50 +01:00
pair_pace_kokkos.cpp
- replace #include "ace-evaluator/ace_radial.h" in pair_pace_kokkos.h and pair_pace_extrapolation_kokkos.h with forward declaration "class SplineInterpolator;"
2023-01-04 12:46:50 +01:00
pair_pace_kokkos.h
- replace #include "ace-evaluator/ace_radial.h" in pair_pace_kokkos.h and pair_pace_extrapolation_kokkos.h with forward declaration "class SplineInterpolator;"
2023-01-04 12:46:50 +01:00
pair_reaxff_kokkos.cpp
Try again to fix memory leak
2023-01-30 12:27:54 -07:00
pair_reaxff_kokkos.h
Remove deprecated code
2023-03-23 09:05:48 -06:00
pair_snap_kokkos_impl.h
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2022-10-24 11:08:26 -04:00
pair_snap_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_snap_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_sw_kokkos.cpp
Fix out of bounds access in pair_vashishta_kokkos with skip list
2023-01-27 11:28:17 -07:00
pair_sw_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_table_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_table_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_table_rx_kokkos.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
pair_table_rx_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_tersoff_kokkos.cpp
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_tersoff_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_tersoff_mod_kokkos.cpp
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_tersoff_mod_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_tersoff_zbl_kokkos.cpp
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_tersoff_zbl_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_vashishta_kokkos.cpp
Fix out of bounds access in pair_vashishta_kokkos with skip list
2023-01-27 11:28:17 -07:00
pair_vashishta_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_yukawa_kokkos.cpp
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_yukawa_kokkos.h
Fix GPU tag issues in other Kokkos styles
2022-11-29 10:25:43 -07:00
pair_zbl_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_zbl_kokkos.h
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2022-10-24 11:08:26 -04:00
pppm_kokkos.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
pppm_kokkos.h
Remove redundant variable
2022-12-16 14:12:21 -07:00
rand_pool_wrap_kokkos.cpp
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2022-10-24 11:08:26 -04:00
rand_pool_wrap_kokkos.h
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2022-10-24 11:08:26 -04:00
README
fix typo, update maintainer.
2020-01-22 17:00:10 -05:00
region_block_kokkos.cpp
Small tweaks
2023-01-25 11:51:35 -07:00
region_block_kokkos.h
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2022-10-24 11:08:26 -04:00
remap_kokkos.cpp
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2022-10-24 11:08:26 -04:00
remap_kokkos.h
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2022-10-24 11:08:26 -04:00
sna_kokkos_impl.h
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sna_kokkos.h
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2022-10-24 11:08:26 -04:00
third_order_kokkos.cpp
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2022-10-24 11:08:26 -04:00
third_order_kokkos.h
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2022-10-24 11:08:26 -04:00
transpose_helper_kokkos.h
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2022-10-24 11:08:26 -04:00
verlet_kokkos.cpp
Tweak logic for CPU
2023-02-02 13:23:59 -07:00
verlet_kokkos.h
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2022-10-24 11:08:26 -04:00

README 

This package implements optimizations of various LAMMPS styles using
the Kokkos library, which is part of Trilinos
(http://trilinos.sandia.gov/packages/kokkos).  It's a templated C++
library that provides two key abstractions for an application like
LAMMPS.  First, it allows a single implementation of an application
kernel (e.g. a pair style) to run efficiently on different kinds of
hardware, such as a GPU, Intel Phi, or many-core chip.

This package uses an external library in lib/kokkos.  However the
"library" is mostly header files and is auto-built when building
LAMMPS with this package installed, so no special pre-build of the
library is necessary.  See the lib/kokkos/README file and the LAMMPS
manual for information on building LAMMPS with external libraries.
The settings in the Makefile.lammps file in that directory must be
correct for LAMMPS to build correctly with this package installed.

This package was developed primarily by Christian Trott (Sandia) with
contributions of various styles by others, including Sikandar Mashayak
(UIUC).  It is now maintained by Stan Moore (Sandia).  The underlying
Kokkos library was written primarily by Carter Edwards,
 Christian Trott, and Dan Sunderland (all Sandia).