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lammps/src/KOKKOS
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Stan Gerald Moore a92a3ec50b Try again to fix memory leak
2023-01-30 12:27:54 -07:00
..
angle_charmm_kokkos.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
angle_charmm_kokkos.h
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2022-10-24 11:08:26 -04:00
angle_class2_kokkos.cpp
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2022-10-24 11:08:26 -04:00
angle_class2_kokkos.h
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2022-10-24 11:08:26 -04:00
angle_cosine_kokkos.cpp
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2022-10-24 11:08:26 -04:00
angle_cosine_kokkos.h
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2022-10-24 11:08:26 -04:00
angle_harmonic_kokkos.cpp
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2022-10-24 11:08:26 -04:00
angle_harmonic_kokkos.h
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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
Refactor Kokkos AtomVec
2022-12-12 17:34:18 -07:00
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
Fix some issues with Kokkos hybrid atom_vec
2023-01-13 16:33:44 -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
Fix some issues with Kokkos hybrid atom_vec
2023-01-13 16:33:44 -07:00
atom_vec_charge_kokkos.h
Remove more redundant variables
2022-12-13 10:56:56 -07:00
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
Set nmax for Kokkos hybrid atom_vec
2023-01-13 17:12:27 -07:00
atom_vec_hybrid_kokkos.h
Fix some issues with Kokkos hybrid atom_vec
2023-01-13 16:33:44 -07:00
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
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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
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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
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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
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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
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2022-10-24 11:08:26 -04:00
compute_temp_deform_kokkos.cpp
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2022-10-24 11:08:26 -04:00
compute_temp_deform_kokkos.h
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2022-10-24 11:08:26 -04:00
compute_temp_kokkos.cpp
Store first, not last AtomVec created for hybrid
2023-01-16 17:53:47 -07:00
compute_temp_kokkos.h
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2022-10-24 11:08:26 -04:00
dihedral_charmm_kokkos.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
dihedral_charmm_kokkos.h
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2022-10-24 11:08:26 -04:00
dihedral_class2_kokkos.cpp
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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
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2022-10-24 11:08:26 -04:00
domain_kokkos.h
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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
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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
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2022-10-24 11:08:26 -04:00
fix_deform_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_deform_kokkos.h
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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
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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
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2022-10-24 11:08:26 -04:00
fix_gravity_kokkos.cpp
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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
Fix init arguments fnd some join stuff for Kokkos 4
2022-12-16 12:36:11 -07:00
fix_minimize_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_minimize_kokkos.h
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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
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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
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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
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2022-10-24 11:08:26 -04:00
fix_nve_sphere_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_nve_sphere_kokkos.h
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2022-10-24 11:08:26 -04:00
fix_nvt_kokkos.cpp
Use group for Kokkos nvt temp compute
2023-01-25 14:01:21 -07:00
fix_nvt_kokkos.h
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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
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2022-10-24 11:08:26 -04:00
fix_property_atom_kokkos.h
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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
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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
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2022-10-24 11:08:26 -04:00
fix_rx_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_rx_kokkos.h
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2022-10-24 11:08:26 -04:00
fix_setforce_kokkos.cpp
Small tweaks
2023-01-25 11:51:35 -07:00
fix_setforce_kokkos.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
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2022-10-24 11:08:26 -04:00
fix_wall_lj93_kokkos.h
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2022-10-24 11:08:26 -04:00
fix_wall_reflect_kokkos.cpp
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2022-10-24 11:08:26 -04:00
fix_wall_reflect_kokkos.h
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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
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2022-10-24 11:08:26 -04:00
improper_class2_kokkos.h
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2022-10-24 11:08:26 -04:00
improper_harmonic_kokkos.cpp
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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
Add new files to Kokkos Install.sh
2023-01-26 15:02:52 -07:00
kissfft_kokkos.h
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2022-10-24 11:08:26 -04:00
kokkos_base_fft.h
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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
apply clang-format to all headers with some exceptions
2021-05-14 19:16:07 -04:00
kokkos_type.h
Merge branch 'develop' of https://github.com/lammps/lammps into kokkos-mliap-so3
2022-10-24 13:45:14 -06:00
kokkos.cpp
Use minimal scope for args
2022-12-23 11:09:03 -07:00
kokkos.h
Use minimal scope for args
2022-12-23 11:09:03 -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
Style changes
2023-01-25 14:52:02 -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
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2022-10-24 11:08:26 -04:00
min_cg_kokkos.h
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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
update developer reference text
2022-10-24 11:08:26 -04:00
mliap_data_kokkos.cpp
Developed MLIAP-KOKKOS version of the Unified model/descriptor
2023-01-23 18:01:26 +01:00
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
Merge pull request #3606 from bathmatt/kokkos-mliap-unified
2023-01-26 13:57:42 -05:00
mliap_descriptor_so3_kokkos.h
some coding style and clang-format updates
2022-10-24 19:53:55 -04:00
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
Developed MLIAP-KOKKOS version of the Unified model/descriptor
2023-01-23 18:01:26 +01:00
mliap_unified_kokkos.cpp
Changed author
2023-01-26 17:01:15 +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
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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
update developer reference text
2022-10-24 11:08:26 -04:00
neigh_bond_kokkos.cpp
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2022-10-24 11:08:26 -04:00
neigh_bond_kokkos.h
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2022-10-24 11:08:26 -04:00
neigh_list_kokkos.cpp
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2022-10-24 11:08:26 -04:00
neigh_list_kokkos.h
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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
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2022-10-24 11:08:26 -04:00
npair_halffull_kokkos.h
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2022-10-24 11:08:26 -04:00
npair_kokkos.cpp
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2022-10-24 11:08:26 -04:00
npair_kokkos.h
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2022-10-24 11:08:26 -04:00
npair_skip_kokkos.cpp
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2022-10-24 11:08:26 -04:00
npair_skip_kokkos.h
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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
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2022-10-24 11:08:26 -04:00
npair_trim_kokkos.cpp
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2022-10-24 11:08:26 -04:00
npair_trim_kokkos.h
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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
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2022-10-24 11:08:26 -04:00
pair_buck_coul_cut_kokkos.h
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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
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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
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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
update developer reference text
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
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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
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2022-11-29 10:25:43 -07:00
pair_hybrid_kokkos.cpp
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2022-10-24 11:08:26 -04:00
pair_hybrid_kokkos.h
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2022-10-24 11:08:26 -04:00
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_kokkos.cpp
Fix memory leak in pair_lj_cut_kokkos
2023-01-27 11:29:02 -07:00
pair_lj_cut_kokkos.h
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2022-11-29 10:25:43 -07:00
pair_lj_expand_kokkos.cpp
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2022-11-29 10:25:43 -07:00
pair_lj_expand_kokkos.h
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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
Merge pull request #3606 from bathmatt/kokkos-mliap-unified
2023-01-26 13:57:42 -05:00
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
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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
Fix init arguments fnd some join stuff for Kokkos 4
2022-12-16 12:36:11 -07:00
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
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2022-10-24 11:08:26 -04:00
pair_tersoff_kokkos.cpp
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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
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pair_tersoff_mod_kokkos.h
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2022-10-24 11:08:26 -04:00
pair_tersoff_zbl_kokkos.cpp
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pair_tersoff_zbl_kokkos.h
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pair_vashishta_kokkos.cpp
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pair_vashishta_kokkos.h
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pair_yukawa_kokkos.cpp
Fix GPU tag issues in other Kokkos styles
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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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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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remap_kokkos.cpp
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remap_kokkos.h
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sna_kokkos_impl.h
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sna_kokkos.h
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third_order_kokkos.cpp
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third_order_kokkos.h
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transpose_helper_kokkos.h
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verlet_kokkos.cpp
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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).