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KOKKOS

Install.sh
README
angle_charmm_kokkos.cpp
angle_charmm_kokkos.h
angle_class2_kokkos.cpp
angle_class2_kokkos.h
angle_harmonic_kokkos.cpp
angle_harmonic_kokkos.h
atom_kokkos.cpp
atom_kokkos.h
atom_vec_angle_kokkos.cpp
atom_vec_angle_kokkos.h
atom_vec_atomic_kokkos.cpp
atom_vec_atomic_kokkos.h
atom_vec_bond_kokkos.cpp
atom_vec_bond_kokkos.h
atom_vec_charge_kokkos.cpp
atom_vec_charge_kokkos.h
atom_vec_full_kokkos.cpp
atom_vec_full_kokkos.h
atom_vec_kokkos.cpp
atom_vec_kokkos.h
atom_vec_molecular_kokkos.cpp
atom_vec_molecular_kokkos.h
bond_class2_kokkos.cpp
bond_class2_kokkos.h
bond_fene_kokkos.cpp
bond_fene_kokkos.h
bond_harmonic_kokkos.cpp
bond_harmonic_kokkos.h
comm_kokkos.cpp
comm_kokkos.h
comm_tiled_kokkos.cpp
comm_tiled_kokkos.h
compute_temp_kokkos.cpp
compute_temp_kokkos.h
dihedral_charmm_kokkos.cpp
dihedral_charmm_kokkos.h
dihedral_class2_kokkos.cpp
dihedral_class2_kokkos.h
dihedral_opls_kokkos.cpp
dihedral_opls_kokkos.h
domain_kokkos.cpp
domain_kokkos.h
fix_deform_kokkos.cpp
fix_deform_kokkos.h
fix_langevin_kokkos.cpp
fix_langevin_kokkos.h
fix_momentum_kokkos.cpp
fix_momentum_kokkos.h
fix_nh_kokkos.cpp
fix_nh_kokkos.h
fix_nph_kokkos.cpp
fix_nph_kokkos.h
fix_npt_kokkos.cpp
fix_npt_kokkos.h
fix_nve_kokkos.cpp
fix_nve_kokkos.h
fix_nvt_kokkos.cpp
fix_nvt_kokkos.h
fix_qeq_reax_kokkos.cpp
fix_qeq_reax_kokkos.h
fix_reaxc_bonds_kokkos.cpp
fix_reaxc_bonds_kokkos.h
fix_reaxc_species_kokkos.cpp
fix_reaxc_species_kokkos.h
fix_setforce_kokkos.cpp
fix_setforce_kokkos.h
fix_wall_reflect_kokkos.cpp
fix_wall_reflect_kokkos.h
gridcomm_kokkos.cpp
gridcomm_kokkos.h
improper_class2_kokkos.cpp
improper_class2_kokkos.h
improper_harmonic_kokkos.cpp
improper_harmonic_kokkos.h
kokkos.cpp
kokkos.h
kokkos_few.h
kokkos_type.h
math_special_kokkos.cpp
math_special_kokkos.h
memory_kokkos.h
modify_kokkos.cpp
modify_kokkos.h
nbin_kokkos.cpp
nbin_kokkos.h
neigh_bond_kokkos.cpp
neigh_bond_kokkos.h
neigh_list_kokkos.cpp
neigh_list_kokkos.h
neighbor_kokkos.cpp
neighbor_kokkos.h
npair_copy_kokkos.cpp
npair_copy_kokkos.h
npair_kokkos.cpp
npair_kokkos.h
out.txt
pair_buck_coul_cut_kokkos.cpp
pair_buck_coul_cut_kokkos.h
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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 primaritly by Christian Trott (Sandia) with contributions of various styles by others, including Sikandar Mashayak (UIUC). The underlying Kokkos library was written primarily by Carter Edwards, Christian Trott, and Dan Sunderland (all Sandia).

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