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Install.shH A D03-May-202213 KiB364331

READMEH A D30-Sep-20211.2 KiB2319

angle_charmm_kokkos.cppH A D30-Sep-202113.1 KiB456325

angle_charmm_kokkos.hH A D30-Sep-20213 KiB9655

angle_class2_kokkos.cppH A D30-Sep-202120.7 KiB607458

angle_class2_kokkos.hH A D30-Sep-20213.1 KiB10260

angle_cosine_kokkos.cppH A D30-Sep-202111.6 KiB396279

angle_cosine_kokkos.hH A D30-Sep-20212.7 KiB9251

angle_harmonic_kokkos.cppH A D30-Sep-202112.2 KiB414293

angle_harmonic_kokkos.hH A D30-Sep-20212.8 KiB9553

atom_kokkos.cppH A D30-Sep-202113 KiB385252

atom_kokkos.hH A D30-Sep-20216 KiB172125

atom_map_kokkos.cppH A D30-Sep-20218.9 KiB289156

atom_vec_angle_kokkos.cppH A D30-Sep-202167.8 KiB1,9721,664

atom_vec_angle_kokkos.hH A D30-Sep-20215.2 KiB167116

atom_vec_atomic_kokkos.cppH A D30-Sep-202132.3 KiB984780

atom_vec_atomic_kokkos.hH A D30-Sep-20213.4 KiB10967

atom_vec_bond_kokkos.cppH A D30-Sep-202145.4 KiB1,3361,091

atom_vec_bond_kokkos.hH A D30-Sep-20214 KiB13789

atom_vec_charge_kokkos.cppH A D30-Sep-202137.2 KiB1,158918

atom_vec_charge_kokkos.hH A D30-Sep-20213.6 KiB12275

atom_vec_dpd_kokkos.cppH A D30-Sep-202169.4 KiB2,0111,686

atom_vec_dpd_kokkos.hH A D30-Sep-20214.7 KiB13693

atom_vec_full_kokkos.cppH A D30-Sep-202176.2 KiB1,9911,716

atom_vec_full_kokkos.hH A D30-Sep-20215.2 KiB179123

atom_vec_hybrid_kokkos.cppH A D30-Sep-202135.4 KiB1,227872

atom_vec_hybrid_kokkos.hH A D30-Sep-20215 KiB170103

atom_vec_kokkos.cppH A D30-Sep-202135.2 KiB1,060890

atom_vec_kokkos.hH A D30-Sep-20217.5 KiB210160

atom_vec_molecular_kokkos.cppH A D30-Sep-202188.8 KiB2,3762,053

atom_vec_molecular_kokkos.hH A D30-Sep-20216.1 KiB192138

atom_vec_sphere_kokkos.cppH A D30-Sep-202196.3 KiB2,9052,496

atom_vec_sphere_kokkos.hH A D30-Sep-20215.9 KiB171121

atom_vec_spin_kokkos.cppH A D30-Sep-202143 KiB1,3131,056

atom_vec_spin_kokkos.hH A D30-Sep-20214.2 KiB13481

bond_class2_kokkos.cppH A D30-Sep-202110.9 KiB373267

bond_class2_kokkos.hH A D30-Sep-20212.8 KiB9251

bond_fene_kokkos.cppH A D30-Sep-202112 KiB410295

bond_fene_kokkos.hH A D30-Sep-20213.2 KiB11663

bond_harmonic_kokkos.cppH A D30-Sep-20219.8 KiB346245

bond_harmonic_kokkos.hH A D30-Sep-20212.8 KiB9352

comm_kokkos.cppH A D30-Sep-202144.3 KiB1,328991

comm_kokkos.hH A D30-Sep-20214 KiB12267

comm_tiled_kokkos.cppH A D30-Sep-20218.7 KiB253103

comm_tiled_kokkos.hH A D30-Sep-20212.2 KiB6129

compute_coord_atom_kokkos.cppH A D30-Sep-20217.6 KiB246181

compute_coord_atom_kokkos.hH A D30-Sep-20212.2 KiB8044

compute_orientorder_atom_kokkos.cppH A D30-Sep-202122.9 KiB741529

compute_orientorder_atom_kokkos.hH A D30-Sep-20215 KiB14293

compute_temp_deform_kokkos.cppH A D30-Sep-20218.1 KiB271199

compute_temp_deform_kokkos.hH A D30-Sep-20213.4 KiB12780

compute_temp_kokkos.cppH A D30-Sep-20214.6 KiB162116

compute_temp_kokkos.hH A D30-Sep-20212.8 KiB10867

dihedral_charmm_kokkos.cppH A D30-Sep-202124.9 KiB799618

dihedral_charmm_kokkos.hH A D30-Sep-20215.6 KiB183131

dihedral_class2_kokkos.cppH A D30-Sep-202142.4 KiB1,140889

dihedral_class2_kokkos.hH A D30-Sep-20214.4 KiB12376

dihedral_harmonic_kokkos.cppH A D30-Sep-202116.4 KiB540404

dihedral_harmonic_kokkos.hH A D30-Sep-20213.2 KiB10664

dihedral_opls_kokkos.cppH A D30-Sep-202116.5 KiB545399

dihedral_opls_kokkos.hH A D30-Sep-20213.1 KiB10962

domain_kokkos.cppH A D30-Sep-202120 KiB609439

domain_kokkos.hH A D30-Sep-20212.8 KiB10264

fft3d_kokkos.cppH A D30-Sep-202132.4 KiB909622

fft3d_kokkos.hH A D30-Sep-20214.7 KiB13276

fftdata_kokkos.hH A D30-Sep-20215.7 KiB211146

fix_deform_kokkos.cppH A D30-Sep-202113.3 KiB373248

fix_deform_kokkos.hH A D30-Sep-20211.3 KiB5521

fix_dpd_energy_kokkos.cppH A D30-Sep-20213 KiB9459

fix_dpd_energy_kokkos.hH A D30-Sep-20211.5 KiB5624

fix_enforce2d_kokkos.cppH A D30-Sep-20214.5 KiB171123

fix_enforce2d_kokkos.hH A D30-Sep-20212.4 KiB8641

fix_eos_table_rx_kokkos.cppH A D30-Sep-202117.5 KiB568412

fix_eos_table_rx_kokkos.hH A D30-Sep-20215.8 KiB21478

fix_freeze_kokkos.cppH A D30-Sep-20212.4 KiB8454

fix_freeze_kokkos.hH A D30-Sep-20212.1 KiB7748

fix_gravity_kokkos.cppH A D30-Sep-20213.7 KiB12488

fix_gravity_kokkos.hH A D30-Sep-20211.9 KiB5933

fix_langevin_kokkos.cppH A D30-Sep-202133 KiB919775

fix_langevin_kokkos.hH A D30-Sep-20218.4 KiB294197

fix_minimize_kokkos.cppH A D30-Sep-20217.3 KiB260173

fix_minimize_kokkos.hH A D30-Sep-20211.5 KiB6030

fix_momentum_kokkos.cppH A D30-Sep-20217 KiB212151

fix_momentum_kokkos.hH A D30-Sep-20211.2 KiB4820

fix_neigh_history_kokkos.cppH A D30-Sep-202111.1 KiB358248

fix_neigh_history_kokkos.hH A D30-Sep-20213.8 KiB11581

fix_nh_kokkos.cppH A D30-Sep-202121.5 KiB741465

fix_nh_kokkos.hH A D30-Sep-20212.5 KiB9750

fix_nph_kokkos.cppH A D30-Sep-20212.1 KiB6128

fix_nph_kokkos.hH A D30-Sep-20211.3 KiB5318

fix_npt_kokkos.cppH A D30-Sep-20212.1 KiB6128

fix_npt_kokkos.hH A D30-Sep-20211.3 KiB5318

fix_nve_kokkos.cppH A D30-Sep-20215 KiB178128

fix_nve_kokkos.hH A D30-Sep-20213.1 KiB11369

fix_nve_sphere_kokkos.cppH A D30-Sep-20214.8 KiB159106

fix_nve_sphere_kokkos.hH A D30-Sep-20212.7 KiB8356

fix_nvt_kokkos.cppH A D30-Sep-20211.6 KiB5326

fix_nvt_kokkos.hH A D30-Sep-20211.3 KiB5318

fix_nvt_sllod_kokkos.cppH A D30-Sep-20215.3 KiB160101

fix_nvt_sllod_kokkos.hH A D30-Sep-20212.5 KiB10144

fix_property_atom_kokkos.cppH A D30-Sep-20212.8 KiB7743

fix_property_atom_kokkos.hH A D30-Sep-20212.3 KiB9216

fix_qeq_reaxff_kokkos.cppH A D30-Sep-202150.4 KiB1,5841,135

fix_qeq_reaxff_kokkos.hH A D30-Sep-202116.8 KiB565466

fix_reaxff_bonds_kokkos.cppH A D30-Sep-20213.4 KiB11458

fix_reaxff_bonds_kokkos.hH A D30-Sep-20211.4 KiB4926

fix_reaxff_species_kokkos.cppH A D30-Sep-20214.2 KiB14997

fix_reaxff_species_kokkos.hH A D30-Sep-20211.4 KiB4824

fix_rx_kokkos.cppH A D30-Sep-202173.3 KiB2,2921,361

fix_rx_kokkos.hH A D30-Sep-20219.6 KiB284181

fix_setforce_kokkos.cppH A D30-Sep-20215.8 KiB194135

fix_setforce_kokkos.hH A D30-Sep-20212.4 KiB10059

fix_shake_kokkos.cppH A D30-Sep-202160.5 KiB1,9281,353

fix_shake_kokkos.hH A D30-Sep-20217.1 KiB215138

fix_shardlow_kokkos.cppH A D30-Sep-202126.5 KiB804543

fix_shardlow_kokkos.hH A D30-Sep-20215.7 KiB190104

fix_wall_lj93_kokkos.cppH A D30-Sep-20213.3 KiB10671

fix_wall_lj93_kokkos.hH A D30-Sep-20212.1 KiB8445

fix_wall_reflect_kokkos.cppH A D30-Sep-20213.1 KiB11170

fix_wall_reflect_kokkos.hH A D30-Sep-20211.6 KiB6230

gridcomm_kokkos.cppH A D30-Sep-202132.2 KiB992660

gridcomm_kokkos.hH A D30-Sep-20212.8 KiB7846

improper_class2_kokkos.cppH A D30-Sep-202140.8 KiB1,137831

improper_class2_kokkos.hH A D30-Sep-20213.8 KiB12268

improper_harmonic_kokkos.cppH A D30-Sep-202114.5 KiB488357

improper_harmonic_kokkos.hH A D30-Sep-20213.6 KiB10659

kissfft_kokkos.hH A D30-Sep-202120.6 KiB550317

kokkos.cppH A D30-Sep-202120.1 KiB605470

kokkos.hH A D30-Sep-20213.3 KiB12455

kokkos_base.hH A D30-Sep-20211.5 KiB5019

kokkos_base_fft.hH A D30-Sep-20211.3 KiB4014

kokkos_few.hH A D30-Sep-20212.1 KiB7064

kokkos_type.hH A D30-Sep-202141.6 KiB1,260968

math_special_kokkos.cppH A D30-Sep-202133.4 KiB536443

math_special_kokkos.hH A D30-Sep-20212.6 KiB10151

memory_kokkos.hH A D30-Sep-20218.2 KiB286191

min_cg_kokkos.cppH A D30-Sep-20215.5 KiB205121

min_cg_kokkos.hH A D30-Sep-20211 KiB4017

min_kokkos.cppH A D30-Sep-202120 KiB666446

min_kokkos.hH A D30-Sep-20211.6 KiB6130

min_linesearch_kokkos.cppH A D30-Sep-202112.7 KiB446225

min_linesearch_kokkos.hH A D30-Sep-20212 KiB7442

modify_kokkos.cppH A D30-Sep-202132.9 KiB798576

modify_kokkos.hH A D30-Sep-20212 KiB8051

nbin_kokkos.cppH A D30-Sep-20214.7 KiB14881

nbin_kokkos.hH A D30-Sep-20214.2 KiB157110

nbin_ssa_kokkos.cppH A D30-Sep-202110.4 KiB296217

nbin_ssa_kokkos.hH A D30-Sep-20217.3 KiB248183

neigh_bond_kokkos.cppH A D30-Sep-202142.8 KiB1,236935

neigh_bond_kokkos.hH A D30-Sep-20218.4 KiB253125

neigh_list_kokkos.cppH A D30-Sep-20211.9 KiB5727

neigh_list_kokkos.hH A D30-Sep-20213 KiB11075

neighbor_kokkos.cppH A D30-Sep-202113.4 KiB412286

neighbor_kokkos.hH A D30-Sep-20212.9 KiB11163

npair_copy_kokkos.cppH A D30-Sep-20213.9 KiB12879

npair_copy_kokkos.hH A D30-Sep-20211.3 KiB5325

npair_halffull_kokkos.cppH A D30-Sep-20214.1 KiB12983

npair_halffull_kokkos.hH A D30-Sep-20216.4 KiB170111

npair_kokkos.cppH A D30-Sep-202140.3 KiB1,207950

npair_kokkos.hH A D30-Sep-202117.4 KiB485360

npair_skip_kokkos.cppH A D30-Sep-20214.8 KiB15597

npair_skip_kokkos.hH A D30-Sep-20213 KiB10464

npair_ssa_kokkos.cppH A D30-Sep-202127.4 KiB763605

npair_ssa_kokkos.hH A D30-Sep-202112.1 KiB361273

pack_kokkos.hH A D30-Sep-202119 KiB476381

pair_buck_coul_cut_kokkos.cppH A D30-Sep-202111.9 KiB356246

pair_buck_coul_cut_kokkos.hH A D30-Sep-20215.5 KiB15292

pair_buck_coul_long_kokkos.cppH A D30-Sep-202115.9 KiB501366

pair_buck_coul_long_kokkos.hH A D30-Sep-20216.9 KiB166106

pair_buck_kokkos.cppH A D30-Sep-20218.5 KiB271190

pair_buck_kokkos.hH A D30-Sep-20214.2 KiB12476

pair_coul_cut_kokkos.cppH A D30-Sep-20218.6 KiB273189

pair_coul_cut_kokkos.hH A D30-Sep-20215.2 KiB14893

pair_coul_debye_kokkos.cppH A D30-Sep-20219.8 KiB305205

pair_coul_debye_kokkos.hH A D30-Sep-20215.3 KiB15293

pair_coul_dsf_kokkos.cppH A D30-Sep-202113.5 KiB424324

pair_coul_dsf_kokkos.hH A D30-Sep-20212.9 KiB10558

pair_coul_long_kokkos.cppH A D30-Sep-202113.5 KiB454329

pair_coul_long_kokkos.hH A D30-Sep-20216.6 KiB165105

pair_coul_wolf_kokkos.cppH A D30-Sep-202113.6 KiB426323

pair_coul_wolf_kokkos.hH A D30-Sep-20213 KiB10759

pair_dpd_fdt_energy_kokkos.cppH A D30-Sep-202129.7 KiB797626

pair_dpd_fdt_energy_kokkos.hH A D30-Sep-20216.1 KiB184110

pair_eam_alloy_kokkos.cppH A D30-Sep-202140.9 KiB1,248869

pair_eam_alloy_kokkos.hH A D30-Sep-20217.6 KiB210128

pair_eam_fs_kokkos.cppH A D30-Sep-202140.9 KiB1,257877

pair_eam_fs_kokkos.hH A D30-Sep-20217.5 KiB209128

pair_eam_kokkos.cppH A D30-Sep-202130.3 KiB920672

pair_eam_kokkos.hH A D30-Sep-20216.9 KiB188125

pair_exp6_rx_kokkos.cppH A D30-Sep-202197 KiB2,6892,109

pair_exp6_rx_kokkos.hH A D30-Sep-20218.5 KiB273139

pair_gran_hooke_history_kokkos.cppH A D30-Sep-202119.7 KiB595467

pair_gran_hooke_history_kokkos.hH A D30-Sep-20214.7 KiB15277

pair_hybrid_kokkos.cppH A D30-Sep-20214.8 KiB15682

pair_hybrid_kokkos.hH A D30-Sep-20213.1 KiB11929

pair_hybrid_overlay_kokkos.cppH A D30-Sep-20213.4 KiB10758

pair_hybrid_overlay_kokkos.hH A D30-Sep-20211.3 KiB5116

pair_kokkos.hH A D30-Sep-202130.4 KiB846642

pair_lj_charmm_coul_charmm_implicit_kokkos.cppH A D30-Sep-202115.2 KiB498348

pair_lj_charmm_coul_charmm_implicit_kokkos.hH A D30-Sep-20217.3 KiB161101

pair_lj_charmm_coul_charmm_kokkos.cppH A D30-Sep-202115 KiB496349

pair_lj_charmm_coul_charmm_kokkos.hH A D30-Sep-20216.8 KiB15999

pair_lj_charmm_coul_long_kokkos.cppH A D30-Sep-202115.9 KiB505372

pair_lj_charmm_coul_long_kokkos.hH A D30-Sep-20216.5 KiB15198

pair_lj_class2_coul_cut_kokkos.cppH A D30-Sep-202111.8 KiB354250

pair_lj_class2_coul_cut_kokkos.hH A D30-Sep-20215.3 KiB14486

pair_lj_class2_coul_long_kokkos.cppH A D30-Sep-202116 KiB508377

pair_lj_class2_coul_long_kokkos.hH A D30-Sep-20216.8 KiB158100

pair_lj_class2_kokkos.cppH A D30-Sep-20218.7 KiB282193

pair_lj_class2_kokkos.hH A D30-Sep-20214.8 KiB13581

pair_lj_cut_coul_cut_kokkos.cppH A D30-Sep-202111.5 KiB346241

pair_lj_cut_coul_cut_kokkos.hH A D30-Sep-20215.2 KiB14486

pair_lj_cut_coul_debye_kokkos.cppH A D30-Sep-202112.4 KiB375259

pair_lj_cut_coul_debye_kokkos.hH A D30-Sep-20215.2 KiB14486

pair_lj_cut_coul_dsf_kokkos.cppH A D30-Sep-202111.9 KiB367252

pair_lj_cut_coul_dsf_kokkos.hH A D30-Sep-20214.9 KiB13584

pair_lj_cut_coul_long_kokkos.cppH A D30-Sep-202115.7 KiB501370

pair_lj_cut_coul_long_kokkos.hH A D30-Sep-20216.7 KiB158100

pair_lj_cut_kokkos.cppH A D30-Sep-20218.4 KiB276189

pair_lj_cut_kokkos.hH A D30-Sep-20214.5 KiB13177

pair_lj_expand_kokkos.cppH A D30-Sep-20219 KiB289196

pair_lj_expand_kokkos.hH A D30-Sep-20214.8 KiB13681

pair_lj_gromacs_coul_gromacs_kokkos.cppH A D30-Sep-202115.2 KiB490351

pair_lj_gromacs_coul_gromacs_kokkos.hH A D30-Sep-20217.4 KiB166106

pair_lj_gromacs_kokkos.cppH A D30-Sep-202111 KiB329229

pair_lj_gromacs_kokkos.hH A D30-Sep-20216.9 KiB166106

pair_lj_sdk_kokkos.cppH A D30-Sep-20219.7 KiB317208

pair_lj_sdk_kokkos.hH A D30-Sep-20214.5 KiB13378

pair_morse_kokkos.cppH A D30-Sep-20219.3 KiB291194

pair_morse_kokkos.hH A D30-Sep-20214.6 KiB13176

pair_multi_lucy_rx_kokkos.cppH A D30-Sep-202134.2 KiB1,001741

pair_multi_lucy_rx_kokkos.hH A D30-Sep-20217.6 KiB269122

pair_reaxff_kokkos.cppH A D30-Sep-2021140.2 KiB3,9212,947

pair_reaxff_kokkos.hH A D30-Sep-202120.1 KiB500365

pair_snap_kokkos.cppH A D30-Sep-2021869 278

pair_snap_kokkos.hH A D30-Sep-202113.6 KiB347228

pair_snap_kokkos_impl.hH A D30-Sep-202156.9 KiB1,5221,020

pair_sw_kokkos.cppH A D30-Sep-202130.6 KiB975717

pair_sw_kokkos.hH A D30-Sep-20216.5 KiB178114

pair_table_kokkos.cppH A D30-Sep-202119.8 KiB542426

pair_table_kokkos.hH A D30-Sep-20218.7 KiB254113

pair_table_rx_kokkos.cppH A D30-Sep-202146.2 KiB1,2971,090

pair_table_rx_kokkos.hH A D30-Sep-20213.7 KiB12375

pair_tersoff_kokkos.cppH A D30-Sep-202142 KiB1,294983

pair_tersoff_kokkos.hH A D30-Sep-20219.6 KiB244163

pair_tersoff_mod_kokkos.cppH A D30-Sep-202142 KiB1,299987

pair_tersoff_mod_kokkos.hH A D30-Sep-20219.6 KiB244163

pair_tersoff_zbl_kokkos.cppH A D30-Sep-202146 KiB1,3921,055

pair_tersoff_zbl_kokkos.hH A D30-Sep-202110.3 KiB258170

pair_vashishta_kokkos.cppH A D30-Sep-202129.6 KiB951709

pair_vashishta_kokkos.hH A D30-Sep-20215.5 KiB170109

pair_yukawa_kokkos.cppH A D30-Sep-20218.9 KiB285190

pair_yukawa_kokkos.hH A D30-Sep-20214.6 KiB14382

pair_zbl_kokkos.cppH A D30-Sep-202112.2 KiB418298

pair_zbl_kokkos.hH A D30-Sep-20213.9 KiB12173

pppm_kokkos.cppH A D30-Sep-202190.6 KiB2,9461,995

pppm_kokkos.hH A D30-Sep-202118.2 KiB628340

rand_pool_wrap_kokkos.cppH A D30-Sep-20212 KiB7439

rand_pool_wrap_kokkos.hH A D30-Sep-20211.8 KiB8953

region_block_kokkos.cppH A D30-Sep-20215.6 KiB17297

region_block_kokkos.hH A D30-Sep-20212.3 KiB8640

remap_kokkos.cppH A D30-Sep-202117.6 KiB535323

remap_kokkos.hH A D30-Sep-20214.1 KiB9257

sna_kokkos.hH A D30-Sep-202112.6 KiB346228

sna_kokkos_impl.hH A D30-Sep-202189.3 KiB2,3641,638

verlet_kokkos.cppH A D30-Sep-202120.7 KiB622458

verlet_kokkos.hH A D30-Sep-20211.4 KiB6130

README

1This package implements optimizations of various LAMMPS styles using
2the Kokkos library, which is part of Trilinos
3(http://trilinos.sandia.gov/packages/kokkos).  It's a templated C++
4library that provides two key abstractions for an application like
5LAMMPS.  First, it allows a single implementation of an application
6kernel (e.g. a pair style) to run efficiently on different kinds of
7hardware, such as a GPU, Intel Phi, or many-core chip.
8
9This package uses an external library in lib/kokkos.  However the
10"library" is mostly header files and is auto-built when building
11LAMMPS with this package installed, so no special pre-build of the
12library is necessary.  See the lib/kokkos/README file and the LAMMPS
13manual for information on building LAMMPS with external libraries.
14The settings in the Makefile.lammps file in that directory must be
15correct for LAMMPS to build correctly with this package installed.
16
17This package was developed primarily by Christian Trott (Sandia) with
18contributions of various styles by others, including Sikandar Mashayak
19(UIUC).  It is now maintained by Stan Moore (Sandia).  The underlying
20Kokkos library was written primarily by Carter Edwards,
21 Christian Trott, and Dan Sunderland (all Sandia).
22
23