diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp index 8dd22022d8f7272d342cf6e86f36700e9086adf6..401a00c856ffcc86543f22024bbb0cec1d9dc2e3 100644 --- a/src/KOKKOS/angle_charmm_kokkos.cpp +++ b/src/KOKKOS/angle_charmm_kokkos.cpp @@ -271,10 +271,10 @@ void AngleCharmmKokkos<DeviceType>::coeff(int narg, char **arg) Kokkos::DualView<F_FLOAT*,DeviceType> k_k_ub("AngleCharmm::k_ub",n+1); Kokkos::DualView<F_FLOAT*,DeviceType> k_r_ub("AngleCharmm::r_ub",n+1); - d_k = k_k.d_view; - d_theta0 = k_theta0.d_view; - d_k_ub = k_k_ub.d_view; - d_r_ub = k_r_ub.d_view; + d_k = k_k.template view<DeviceType>(); + d_theta0 = k_theta0.template view<DeviceType>(); + d_k_ub = k_k_ub.template view<DeviceType>(); + d_r_ub = k_r_ub.template view<DeviceType>(); for (int i = 1; i <= n; i++) { k_k.h_view[i] = k[i]; diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h index 0a477b03866560f7b9175b8342b25f28c9cb814e..abdd48fce51e3181357a95f33ef988868661173b 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.h +++ b/src/KOKKOS/atom_vec_angle_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(angle/kk,AtomVecAngleKokkos) +AtomStyle(angle/kk/device,AtomVecAngleKokkos) +AtomStyle(angle/kk/host,AtomVecAngleKokkos) #else diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h index 0c3e24f9d9661303a51db514eb13f5ce416f9375..5e9a72c2e377c18c9435744fda21f70844d9c4a7 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.h +++ b/src/KOKKOS/atom_vec_atomic_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(atomic/kk,AtomVecAtomicKokkos) +AtomStyle(atomic/kk/device,AtomVecAtomicKokkos) +AtomStyle(atomic/kk/host,AtomVecAtomicKokkos) #else diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h index e64017c99be6f8deb6a2055aeb611e310e4d9c0b..3dcc99fa784bb86a33ef11474e42865a04d2253f 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.h +++ b/src/KOKKOS/atom_vec_bond_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(bond/kk,AtomVecBondKokkos) +AtomStyle(bond/kk/device,AtomVecBondKokkos) +AtomStyle(bond/kk/host,AtomVecBondKokkos) #else diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h index 38e32458c685d0ca5798f180dd177ed1cd2e9675..f9b385e7ed87aaf7557dfb0d0c7bdbbc2febafb2 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.h +++ b/src/KOKKOS/atom_vec_charge_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(charge/kk,AtomVecChargeKokkos) +AtomStyle(charge/kk/device,AtomVecChargeKokkos) +AtomStyle(charge/kk/host,AtomVecChargeKokkos) #else diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h index 841707b33888e081ac9fcebef45dec1734c8ff50..760df087e14105a3330b4a5301a1ddc09f9900af 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.h +++ b/src/KOKKOS/atom_vec_full_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(full/kk,AtomVecFullKokkos) +AtomStyle(full/kk/device,AtomVecFullKokkos) +AtomStyle(full/kk/host,AtomVecFullKokkos) #else diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h index 4ec26621cc8397f2a565027b564d128df25f25d3..06444510e05f65361a28257b4e52ab3c82ddf5e2 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.h +++ b/src/KOKKOS/atom_vec_molecular_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(molecular/kk,AtomVecMolecularKokkos) +AtomStyle(molecular/kk/device,AtomVecMolecularKokkos) +AtomStyle(molecular/kk/host,AtomVecMolecularKokkos) #else diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp index 025838340bbb6945b24e51c8bd185c72b1afa7d1..8a716a98ef534bfdcc3daf31696d01e1af22b071 100644 --- a/src/KOKKOS/bond_fene_kokkos.cpp +++ b/src/KOKKOS/bond_fene_kokkos.cpp @@ -253,10 +253,10 @@ void BondFENEKokkos<DeviceType>::allocate() k_epsilon = DAT::tdual_ffloat_1d("BondFene::epsilon",n+1); k_sigma = DAT::tdual_ffloat_1d("BondFene::sigma",n+1); - d_k = k_k.d_view; - d_r0 = k_r0.d_view; - d_epsilon = k_epsilon.d_view; - d_sigma = k_sigma.d_view; + d_k = k_k.template view<DeviceType>(); + d_r0 = k_r0.template view<DeviceType>(); + d_epsilon = k_epsilon.template view<DeviceType>(); + d_sigma = k_sigma.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h index c630abcafcd75a66ad57fc560327999986834248..094685d0cfcd859436474d7ed073d03d1bebc3a8 100644 --- a/src/KOKKOS/bond_fene_kokkos.h +++ b/src/KOKKOS/bond_fene_kokkos.h @@ -85,10 +85,10 @@ class BondFENEKokkos : public BondFENE { DAT::tdual_ffloat_1d k_epsilon; DAT::tdual_ffloat_1d k_sigma; - DAT::t_ffloat_1d d_k; - DAT::t_ffloat_1d d_r0; - DAT::t_ffloat_1d d_epsilon; - DAT::t_ffloat_1d d_sigma; + typename AT::t_ffloat_1d d_k; + typename AT::t_ffloat_1d d_r0; + typename AT::t_ffloat_1d d_epsilon; + typename AT::t_ffloat_1d d_sigma; virtual void allocate(); }; diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index f38a6c21c91191f9a004c3e86d79a1762bdb68c6..2b199083968d726f2a61377b5dfc8bd3be16e8c6 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -488,6 +488,7 @@ void CommKokkos::exchange_device() if (true) { if (k_sendflag.h_view.dimension_0()<nlocal) k_sendflag.resize(nlocal); + k_sendflag.sync<DeviceType>(); k_count.h_view(0) = k_exchange_sendlist.h_view.dimension_0(); while (k_count.h_view(0)>=k_exchange_sendlist.h_view.dimension_0()) { k_count.h_view(0) = 0; diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp index a8a8aade604a001cc8e2499b2be9c06f74f500af..7f2117c97f545021ca35172c62f9299adb9e8275 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.cpp +++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp @@ -432,12 +432,12 @@ void DihedralCharmmKokkos<DeviceType>::coeff(int narg, char **arg) Kokkos::DualView<F_FLOAT*,DeviceType> k_sin_shift("DihedralCharmm::sin_shift",nd+1); Kokkos::DualView<F_FLOAT*,DeviceType> k_weight("DihedralCharmm::weight",nd+1); - d_k = k_k.d_view; - d_multiplicity = k_multiplicity.d_view; - d_shift = k_shift.d_view; - d_cos_shift = k_cos_shift.d_view; - d_sin_shift = k_sin_shift.d_view; - d_weight = k_weight.d_view; + d_k = k_k.template view<DeviceType>(); + d_multiplicity = k_multiplicity.template view<DeviceType>(); + d_shift = k_shift.template view<DeviceType>(); + d_cos_shift = k_cos_shift.template view<DeviceType>(); + d_sin_shift = k_sin_shift.template view<DeviceType>(); + d_weight = k_weight.template view<DeviceType>(); int n = atom->ndihedraltypes; for (int i = 1; i <= n; i++) { @@ -479,10 +479,10 @@ void DihedralCharmmKokkos<DeviceType>::init_style() Kokkos::DualView<F_FLOAT**,Kokkos::LayoutRight,DeviceType> k_lj14_3("DihedralCharmm:lj14_3",n+1,n+1); Kokkos::DualView<F_FLOAT**,Kokkos::LayoutRight,DeviceType> k_lj14_4("DihedralCharmm:lj14_4",n+1,n+1); - d_lj14_1 = k_lj14_1.d_view; - d_lj14_2 = k_lj14_2.d_view; - d_lj14_3 = k_lj14_3.d_view; - d_lj14_4 = k_lj14_4.d_view; + d_lj14_1 = k_lj14_1.template view<DeviceType>(); + d_lj14_2 = k_lj14_2.template view<DeviceType>(); + d_lj14_3 = k_lj14_3.template view<DeviceType>(); + d_lj14_4 = k_lj14_4.template view<DeviceType>(); if (weightflag) { diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp index e37d4d2ef5636b867e927da9421b06f959d0b093..0ee00ca8db438c2c47eba7443e93039295ab2f93 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.cpp +++ b/src/KOKKOS/dihedral_opls_kokkos.cpp @@ -348,10 +348,10 @@ void DihedralOPLSKokkos<DeviceType>::allocate() k_k3 = DAT::tdual_ffloat_1d("DihedralOPLS::k3",n+1); k_k4 = DAT::tdual_ffloat_1d("DihedralOPLS::k4",n+1); - d_k1 = k_k1.d_view; - d_k2 = k_k2.d_view; - d_k3 = k_k3.d_view; - d_k4 = k_k4.d_view; + d_k1 = k_k1.template view<DeviceType>(); + d_k2 = k_k2.template view<DeviceType>(); + d_k3 = k_k3.template view<DeviceType>(); + d_k4 = k_k4.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h index 0a8860c87c4c3f5ca9fabc2cd58280be3b40c34e..2594f5e74d7c3c6c01ccce1be0cdee1fa577f0b0 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.h +++ b/src/KOKKOS/dihedral_opls_kokkos.h @@ -83,10 +83,10 @@ class DihedralOPLSKokkos : public DihedralOPLS { DAT::tdual_ffloat_1d k_k3; DAT::tdual_ffloat_1d k_k4; - DAT::t_ffloat_1d d_k1; - DAT::t_ffloat_1d d_k2; - DAT::t_ffloat_1d d_k3; - DAT::t_ffloat_1d d_k4; + typename AT::t_ffloat_1d d_k1; + typename AT::t_ffloat_1d d_k2; + typename AT::t_ffloat_1d d_k3; + typename AT::t_ffloat_1d d_k4; virtual void allocate(); }; diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h index 8fa12a2e377d6fd03e91093bc93553b4173d5c5a..69f65fbcf413898365124552fcdbb322029e348a 100644 --- a/src/KOKKOS/fix_deform_kokkos.h +++ b/src/KOKKOS/fix_deform_kokkos.h @@ -14,6 +14,8 @@ #ifdef FIX_CLASS FixStyle(deform/kk,FixDeformKokkos) +FixStyle(deform/kk/device,FixDeformKokkos) +FixStyle(deform/kk/host,FixDeformKokkos) #else diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp index fb03bf68c6308163a2126a0e9f9a2ec82f9139c2..7136c776a1de7e39d670fa53c69945f8f1d15b3f 100644 --- a/src/KOKKOS/fix_nh_kokkos.cpp +++ b/src/KOKKOS/fix_nh_kokkos.cpp @@ -80,7 +80,7 @@ void FixNHKokkos<DeviceType>::init() FixNH::init(); atomKK->k_mass.modify<LMPHostType>(); - atomKK->k_mass.sync<LMPDeviceType>(); + atomKK->k_mass.sync<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp index eb41443bab6c410044ad6a2f32a0cd7c3ee2feb0..c071447eb7872e72f51055e8ab5232a574f29545 100644 --- a/src/KOKKOS/fix_nve_kokkos.cpp +++ b/src/KOKKOS/fix_nve_kokkos.cpp @@ -46,7 +46,7 @@ void FixNVEKokkos<DeviceType>::init() FixNVE::init(); atomKK->k_mass.modify<LMPHostType>(); - atomKK->k_mass.sync<LMPDeviceType>(); + atomKK->k_mass.sync<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp index cef003222a813922ba223f03512ae495651efe48..e54b53ae89dfae19de258c12234728625f6650fe 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp @@ -79,7 +79,7 @@ template<class DeviceType> void FixQEqReaxKokkos<DeviceType>::init() { atomKK->k_q.modify<LMPHostType>(); - atomKK->k_q.sync<LMPDeviceType>(); + atomKK->k_q.sync<DeviceType>(); FixQEqReax::init(); diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp index e4fb9385a5167d01fb29356b22dbe7fc922c6aca..0d74a49ed304498a5f11d55133898a4565e56002 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp +++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp @@ -64,7 +64,7 @@ FixReaxCBondsKokkos::~FixReaxCBondsKokkos() void FixReaxCBondsKokkos::init() { - Pair *pair_kk = force->pair_match("reax/c/kk",1); + Pair *pair_kk = force->pair_match("reax/c/kk",0); if (pair_kk == NULL) error->all(FLERR,"Cannot use fix reax/c/bonds without " "pair_style reax/c/kk"); diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.h b/src/KOKKOS/fix_reaxc_bonds_kokkos.h index e85a7988f3aca259b727cc65e8efa5764cf84b88..55adb6f8d96741e31957a492359b03bc0633d501 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.h +++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.h @@ -14,6 +14,8 @@ #ifdef FIX_CLASS FixStyle(reax/c/bonds/kk,FixReaxCBondsKokkos) +FixStyle(reax/c/bonds/kk/device,FixReaxCBondsKokkos) +FixStyle(reax/c/bonds/kk/host,FixReaxCBondsKokkos) #else diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.cpp b/src/KOKKOS/fix_reaxc_species_kokkos.cpp index 8b778ecf650e582b53dd757e460e0e937e115f34..f2719f9f0e7048a6db47bf49dfd09979a6f5074b 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.cpp +++ b/src/KOKKOS/fix_reaxc_species_kokkos.cpp @@ -66,7 +66,7 @@ FixReaxCSpeciesKokkos::~FixReaxCSpeciesKokkos() void FixReaxCSpeciesKokkos::init() { - Pair* pair_kk = force->pair_match("reax/c/kk",1); + Pair* pair_kk = force->pair_match("reax/c/kk",0); if (pair_kk == NULL) error->all(FLERR,"Cannot use fix reax/c/species/kk without " "pair_style reax/c/kk"); diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.h b/src/KOKKOS/fix_reaxc_species_kokkos.h index 64de060006caf0a9965f40c33bad609cfdd468e2..7c163b23b54500438d0e1de68d524ffe97a8fd86 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.h +++ b/src/KOKKOS/fix_reaxc_species_kokkos.h @@ -14,6 +14,8 @@ #ifdef FIX_CLASS FixStyle(reax/c/species/kk,FixReaxCSpeciesKokkos) +FixStyle(reax/c/species/kk/device,FixReaxCSpeciesKokkos) +FixStyle(reax/c/species/kk/host,FixReaxCSpeciesKokkos) #else diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp index 5e26ef3610535a74b9e24ba2fc9f9c9822589c04..2ef04ad6ee3285534ab1f36a26842641fcf5802c 100644 --- a/src/KOKKOS/fix_setforce_kokkos.cpp +++ b/src/KOKKOS/fix_setforce_kokkos.cpp @@ -89,8 +89,10 @@ void FixSetForceKokkos<DeviceType>::post_force(int vflag) if (iregion >= 0) { region = domain->regions[iregion]; region->prematch(); - d_match = DAT::t_int_1d("setforce:d_match",nlocal); - region->match_all_kokkos(groupbit,d_match); + DAT::tdual_int_1d k_match = DAT::tdual_int_1d("setforce:k_match",nlocal); + region->match_all_kokkos(groupbit,k_match); + k_match.template sync<DeviceType>(); + d_match = k_match.template view<DeviceType>(); } // reallocate sforce array if necessary diff --git a/src/KOKKOS/fix_setforce_kokkos.h b/src/KOKKOS/fix_setforce_kokkos.h index dffa22c93a4d9f82b5bd646ab03a2adf6cc3ba8f..3cbf3d372085d34b0579f5af52e819a0a7f3cb9a 100644 --- a/src/KOKKOS/fix_setforce_kokkos.h +++ b/src/KOKKOS/fix_setforce_kokkos.h @@ -75,8 +75,8 @@ class FixSetForceKokkos : public FixSetForce { private: DAT::tdual_ffloat_2d k_sforce; - DAT::t_ffloat_2d_randomread d_sforce; - DAT::t_int_1d d_match; + typename AT::t_ffloat_2d_randomread d_sforce; + typename AT::t_int_1d d_match; typename AT::t_x_array_randomread x; typename AT::t_f_array f; diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp index 1e58e18c5189766dad20958c535f0eb123169950..73e105864f630b0516ac90ba41058cf101878bea 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.cpp +++ b/src/KOKKOS/improper_harmonic_kokkos.cpp @@ -309,8 +309,8 @@ void ImproperHarmonicKokkos<DeviceType>::allocate() k_k = Kokkos::DualView<F_FLOAT*,DeviceType>("ImproperHarmonic::k",n+1); k_chi = Kokkos::DualView<F_FLOAT*,DeviceType>("ImproperHarmonic::chi",n+1); - d_k = k_k.d_view; - d_chi = k_chi.d_view; + d_k = k_k.template view<DeviceType>(); + d_chi = k_chi.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp index 767def70c2fd4569a95a690a3d4dc13397e59dc0..a8c230fa5935538b64449186bf1e94ed446ffa96 100644 --- a/src/KOKKOS/neigh_bond_kokkos.cpp +++ b/src/KOKKOS/neigh_bond_kokkos.cpp @@ -307,6 +307,8 @@ void NeighBondKokkos<DeviceType>::bond_all() "Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_bondlist.modify<DeviceType>(); } template<class DeviceType> @@ -401,6 +403,8 @@ void NeighBondKokkos<DeviceType>::bond_partial() "Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_bondlist.modify<DeviceType>(); } template<class DeviceType> @@ -435,6 +439,8 @@ void NeighBondKokkos<DeviceType>::bond_check() int flag = 0; update_domain_variables(); + atomKK->sync(execution_space, X_MASK); + k_bondlist.sync<DeviceType>(); Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondBondCheck>(0,neighbor->nbondlist),*this,flag); DeviceType::fence(); @@ -521,6 +527,8 @@ void NeighBondKokkos<DeviceType>::angle_all() "Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_anglelist.modify<DeviceType>(); } template<class DeviceType> @@ -622,6 +630,8 @@ void NeighBondKokkos<DeviceType>::angle_partial() "Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_anglelist.modify<DeviceType>(); } template<class DeviceType> @@ -664,6 +674,8 @@ void NeighBondKokkos<DeviceType>::angle_check() // in case angle potential computes any of them update_domain_variables(); + atomKK->sync(execution_space, X_MASK); + k_anglelist.sync<DeviceType>(); Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondAngleCheck>(0,neighbor->nanglelist),*this,flag); DeviceType::fence(); @@ -762,6 +774,8 @@ void NeighBondKokkos<DeviceType>::dihedral_all() "Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_dihedrallist.modify<DeviceType>(); } template<class DeviceType> @@ -868,6 +882,8 @@ void NeighBondKokkos<DeviceType>::dihedral_partial() "Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_dihedrallist.modify<DeviceType>(); } template<class DeviceType> @@ -915,6 +931,8 @@ void NeighBondKokkos<DeviceType>::dihedral_check(int nlist, typename AT::t_int_2 // in case dihedral/improper potential computes any of them update_domain_variables(); + atomKK->sync(execution_space, X_MASK); + k_dihedrallist.sync<DeviceType>(); Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondDihedralCheck>(0,nlist),*this,flag); DeviceType::fence(); @@ -1030,6 +1048,8 @@ void NeighBondKokkos<DeviceType>::improper_all() "Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_improperlist.modify<DeviceType>(); } template<class DeviceType> @@ -1136,6 +1156,8 @@ void NeighBondKokkos<DeviceType>::improper_partial() "Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_improperlist.modify<DeviceType>(); } template<class DeviceType> diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp index e40e6a238c6f06fc7d8d5db58d7520b97f8e3e31..8eda7ee55c4e3e6ee0d7435642f6538ab783e6c5 100644 --- a/src/KOKKOS/neighbor_kokkos.cpp +++ b/src/KOKKOS/neighbor_kokkos.cpp @@ -387,16 +387,6 @@ void NeighborKokkos::build_topology() { k_dihedrallist = neighbond_device.k_dihedrallist; k_improperlist = neighbond_device.k_improperlist; - k_bondlist.sync<LMPDeviceType>(); - k_anglelist.sync<LMPDeviceType>(); - k_dihedrallist.sync<LMPDeviceType>(); - k_improperlist.sync<LMPDeviceType>(); - - k_bondlist.modify<LMPDeviceType>(); - k_anglelist.modify<LMPDeviceType>(); - k_dihedrallist.modify<LMPDeviceType>(); - k_improperlist.modify<LMPDeviceType>(); - // Transfer topology neighbor lists to Host for non-Kokkos styles if (force->bond && force->bond->execution_space == Host) @@ -415,15 +405,5 @@ void NeighborKokkos::build_topology() { k_anglelist = neighbond_host.k_anglelist; k_dihedrallist = neighbond_host.k_dihedrallist; k_improperlist = neighbond_host.k_improperlist; - - k_bondlist.sync<LMPHostType>(); - k_anglelist.sync<LMPHostType>(); - k_dihedrallist.sync<LMPHostType>(); - k_improperlist.sync<LMPHostType>(); - - k_bondlist.modify<LMPHostType>(); - k_anglelist.modify<LMPHostType>(); - k_dihedrallist.modify<LMPHostType>(); - k_improperlist.modify<LMPHostType>(); } } diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index b7b550369d26efadaf1d2ff69671d00409f2f6d2..fd5f9373f274f50e11541b21a1ae01269bb441d2 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -201,14 +201,20 @@ if (GHOST) { if (newton_pair) { NPairKokkosBuildFunctor<DeviceType,TRI?0:HALF_NEIGH,1,TRI> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); #ifdef KOKKOS_HAVE_CUDA - Kokkos::parallel_for(config, f); + if (ExecutionSpaceFromDevice<DeviceType>::space == Device) + Kokkos::parallel_for(config, f); + else + Kokkos::parallel_for(nall, f); #else Kokkos::parallel_for(nall, f); #endif } else { NPairKokkosBuildFunctor<DeviceType,HALF_NEIGH,0,0> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); #ifdef KOKKOS_HAVE_CUDA - Kokkos::parallel_for(config, f); + if (ExecutionSpaceFromDevice<DeviceType>::space == Device) + Kokkos::parallel_for(config, f); + else + Kokkos::parallel_for(nall, f); #else Kokkos::parallel_for(nall, f); #endif diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index 53183114d3f9a88d9c0e23de685e922a21aa4117..a28b5ff9788a2bc32e3ae0d58c467bd8cb69ce35 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -409,7 +409,7 @@ struct NPairKokkosBuildFunctor<LMPHostType,HALF_NEIGH,GHOST_NEWTON,TRI> { c.template build_Item<HALF_NEIGH,GHOST_NEWTON,TRI>(i); } - void operator() (typename Kokkos::TeamPolicy<LMPHostType>::member_type dev) const {} + void operator() (typename Kokkos::TeamPolicy<LMPHostType>::member_type dev) const {} // Should error out }; template<class DeviceType,int HALF_NEIGH> diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp index 34fd4272267333e8333776b0739685c8192f20c8..0da8a0a3d6a9267bc6e45a74aa4b52f2f2471c47 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp @@ -261,7 +261,7 @@ void PairBuckCoulCutKokkos<DeviceType>::allocate() memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_buck_coul**,Kokkos::LayoutRight,DeviceType>("PairBuckCoulCut::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp index 243bac5ab70805134d0c48d359ca7959f9db5054..3a5cbd868f725c54a95c6c6cb0fc9a2335137ea5 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp @@ -319,7 +319,7 @@ void PairBuckCoulLongKokkos<DeviceType>::allocate() d_cut_coulsq = k_cut_coulsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_buck_coul**,Kokkos::LayoutRight,DeviceType>("PairBuckCoulLong::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } template<class DeviceType> diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp index d8534f79005eec2ed926659e80e2eded9c7aefaa..e7640471d501bc8be6778c4acb32395e18cf950a 100644 --- a/src/KOKKOS/pair_buck_kokkos.cpp +++ b/src/KOKKOS/pair_buck_kokkos.cpp @@ -197,7 +197,7 @@ void PairBuckKokkos<DeviceType>::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_buck**,Kokkos::LayoutRight,DeviceType>("PairBuck::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp index 80ab01d91a52a77294852155cfe57494079456b3..8edf093e2e118a4315b899aa6c304a9e78f670f9 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp @@ -199,7 +199,7 @@ void PairCoulCutKokkos<DeviceType>::allocate() d_cut_coulsq = k_cut_coulsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType>("PairCoulCut::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp index 0771572e46b9bb399437672e511cb58392c79cc6..c331ab8da8f5881441985a0bfdf69d7f9da8bc8d 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp @@ -221,7 +221,7 @@ void PairCoulDebyeKokkos<DeviceType>::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType>("PairCoulDebye::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp index 7dbadf4834f27f1cca2c0ea2db956cf01bc104ad..721e140e3374794dad4016fce79888cb60a07145 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_coul_long_kokkos.cpp @@ -279,7 +279,7 @@ void PairCoulLongKokkos<DeviceType>::allocate() d_cut_coulsq = k_cut_coulsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType>("PairCoulLong::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } template<class DeviceType> diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index f8b7a69d603e81bfd8fec11dbdbc97a1b1587ce0..aa68d0a05438ad2db1256e62cbb979861be47c47 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -101,8 +101,8 @@ void PairEAMAlloyKokkos<DeviceType>::compute(int eflag_in, int vflag_in) nmax = atom->nmax; k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax); k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax); - d_rho = k_rho.d_view; - d_fp = k_fp.d_view; + d_rho = k_rho.template view<DeviceType>(); + d_fp = k_fp.template view<DeviceType>(); h_rho = k_rho.h_view; h_fp = k_fp.h_view; } @@ -322,9 +322,9 @@ void PairEAMAlloyKokkos<DeviceType>::file2array() k_type2z2r.template modify<LMPHostType>(); k_type2z2r.template sync<DeviceType>(); - d_type2frho = k_type2frho.d_view; - d_type2rhor = k_type2rhor.d_view; - d_type2z2r = k_type2z2r.d_view; + d_type2frho = k_type2frho.template view<DeviceType>(); + d_type2rhor = k_type2rhor.template view<DeviceType>(); + d_type2z2r = k_type2z2r.template view<DeviceType>(); } /* ---------------------------------------------------------------------- */ @@ -358,9 +358,9 @@ void PairEAMAlloyKokkos<DeviceType>::array2spline() k_z2r_spline.template modify<LMPHostType>(); k_z2r_spline.template sync<DeviceType>(); - d_frho_spline = k_frho_spline.d_view; - d_rhor_spline = k_rhor_spline.d_view; - d_z2r_spline = k_z2r_spline.d_view; + d_frho_spline = k_frho_spline.template view<DeviceType>(); + d_rhor_spline = k_rhor_spline.template view<DeviceType>(); + d_z2r_spline = k_z2r_spline.template view<DeviceType>(); } /* ---------------------------------------------------------------------- */ @@ -405,7 +405,7 @@ int PairEAMAlloyKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_i d_sendlist = k_sendlist.view<DeviceType>(); iswap = iswap_in; v_buf = buf.view<DeviceType>(); - Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMAlloyPackForwardComm>(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMAlloyPackForwardComm>(0,n),*this); return n; } @@ -423,7 +423,7 @@ void PairEAMAlloyKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int first { first = first_in; v_buf = buf.view<DeviceType>(); - Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMAlloyUnpackForwardComm>(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMAlloyUnpackForwardComm>(0,n),*this); } template<class DeviceType> diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h index d8c745b23032e79128f797b912c983933e3def5c..fb07eec32b1253c61d309f60f1010fb31d4441a6 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.h +++ b/src/KOKKOS/pair_eam_alloy_kokkos.h @@ -130,15 +130,15 @@ class PairEAMAlloyKokkos : public PairEAM { DAT::tdual_ffloat_1d k_rho; DAT::tdual_ffloat_1d k_fp; - DAT::t_ffloat_1d d_rho; + typename AT::t_ffloat_1d d_rho; typename AT::t_ffloat_1d v_rho; - DAT::t_ffloat_1d d_fp; + typename AT::t_ffloat_1d d_fp; HAT::t_ffloat_1d h_rho; HAT::t_ffloat_1d h_fp; - DAT::t_int_1d_randomread d_type2frho; - DAT::t_int_2d_randomread d_type2rhor; - DAT::t_int_2d_randomread d_type2z2r; + typename AT::t_int_1d_randomread d_type2frho; + typename AT::t_int_2d_randomread d_type2rhor; + typename AT::t_int_2d_randomread d_type2z2r; typedef Kokkos::DualView<F_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_ffloat_2d_n7; typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread; diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index 57820afb26c9cec2452509979d1179157dcd1e0f..a982f94ec4d607ae2e83d1773ed38a98a082ad09 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -101,8 +101,8 @@ void PairEAMFSKokkos<DeviceType>::compute(int eflag_in, int vflag_in) nmax = atom->nmax; k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax); k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax); - d_rho = k_rho.d_view; - d_fp = k_fp.d_view; + d_rho = k_rho.template view<DeviceType>(); + d_fp = k_fp.template view<DeviceType>(); h_rho = k_rho.h_view; h_fp = k_fp.h_view; } @@ -322,9 +322,9 @@ void PairEAMFSKokkos<DeviceType>::file2array() k_type2z2r.template modify<LMPHostType>(); k_type2z2r.template sync<DeviceType>(); - d_type2frho = k_type2frho.d_view; - d_type2rhor = k_type2rhor.d_view; - d_type2z2r = k_type2z2r.d_view; + d_type2frho = k_type2frho.template view<DeviceType>(); + d_type2rhor = k_type2rhor.template view<DeviceType>(); + d_type2z2r = k_type2z2r.template view<DeviceType>(); } /* ---------------------------------------------------------------------- */ @@ -358,9 +358,9 @@ void PairEAMFSKokkos<DeviceType>::array2spline() k_z2r_spline.template modify<LMPHostType>(); k_z2r_spline.template sync<DeviceType>(); - d_frho_spline = k_frho_spline.d_view; - d_rhor_spline = k_rhor_spline.d_view; - d_z2r_spline = k_z2r_spline.d_view; + d_frho_spline = k_frho_spline.template view<DeviceType>(); + d_rhor_spline = k_rhor_spline.template view<DeviceType>(); + d_z2r_spline = k_z2r_spline.template view<DeviceType>(); } /* ---------------------------------------------------------------------- */ @@ -405,7 +405,7 @@ int PairEAMFSKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_ d_sendlist = k_sendlist.view<DeviceType>(); iswap = iswap_in; v_buf = buf.view<DeviceType>(); - Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMFSPackForwardComm>(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMFSPackForwardComm>(0,n),*this); return n; } @@ -423,7 +423,7 @@ void PairEAMFSKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int first_in { first = first_in; v_buf = buf.view<DeviceType>(); - Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMFSUnpackForwardComm>(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMFSUnpackForwardComm>(0,n),*this); } template<class DeviceType> diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h index 40375af066d3208ce7ca41a491c11ad7c4f91efa..d71ec2b8870f103ae1f839d5a90ff791c367afaf 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.h +++ b/src/KOKKOS/pair_eam_fs_kokkos.h @@ -130,15 +130,15 @@ class PairEAMFSKokkos : public PairEAM { DAT::tdual_ffloat_1d k_rho; DAT::tdual_ffloat_1d k_fp; - DAT::t_ffloat_1d d_rho; + typename AT::t_ffloat_1d d_rho; typename AT::t_ffloat_1d v_rho; - DAT::t_ffloat_1d d_fp; + typename AT::t_ffloat_1d d_fp; HAT::t_ffloat_1d h_rho; HAT::t_ffloat_1d h_fp; - DAT::t_int_1d_randomread d_type2frho; - DAT::t_int_2d_randomread d_type2rhor; - DAT::t_int_2d_randomread d_type2z2r; + typename AT::t_int_1d_randomread d_type2frho; + typename AT::t_int_2d_randomread d_type2rhor; + typename AT::t_int_2d_randomread d_type2z2r; typedef Kokkos::DualView<F_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_ffloat_2d_n7; typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread; diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index e84866994781baf23bc807a172068456771e4721..8ac92a1766c62eedbaf37663d5ba1092bbab4599 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -96,8 +96,8 @@ void PairEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in) nmax = atom->nmax; k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax); k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax); - d_rho = k_rho.d_view; - d_fp = k_fp.d_view; + d_rho = k_rho.template view<DeviceType>(); + d_fp = k_fp.template view<DeviceType>(); h_rho = k_rho.h_view; h_fp = k_fp.h_view; } @@ -322,9 +322,9 @@ void PairEAMKokkos<DeviceType>::file2array() k_type2z2r.template modify<LMPHostType>(); k_type2z2r.template sync<DeviceType>(); - d_type2frho = k_type2frho.d_view; - d_type2rhor = k_type2rhor.d_view; - d_type2z2r = k_type2z2r.d_view; + d_type2frho = k_type2frho.template view<DeviceType>(); + d_type2rhor = k_type2rhor.template view<DeviceType>(); + d_type2z2r = k_type2z2r.template view<DeviceType>(); } /* ---------------------------------------------------------------------- */ @@ -358,9 +358,9 @@ void PairEAMKokkos<DeviceType>::array2spline() k_z2r_spline.template modify<LMPHostType>(); k_z2r_spline.template sync<DeviceType>(); - d_frho_spline = k_frho_spline.d_view; - d_rhor_spline = k_rhor_spline.d_view; - d_z2r_spline = k_z2r_spline.d_view; + d_frho_spline = k_frho_spline.template view<DeviceType>(); + d_rhor_spline = k_rhor_spline.template view<DeviceType>(); + d_z2r_spline = k_z2r_spline.template view<DeviceType>(); } /* ---------------------------------------------------------------------- */ @@ -405,7 +405,7 @@ int PairEAMKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d d_sendlist = k_sendlist.view<DeviceType>(); iswap = iswap_in; v_buf = buf.view<DeviceType>(); - Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMPackForwardComm>(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMPackForwardComm>(0,n),*this); return n; } @@ -423,7 +423,7 @@ void PairEAMKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int first_in, { first = first_in; v_buf = buf.view<DeviceType>(); - Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMUnpackForwardComm>(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMUnpackForwardComm>(0,n),*this); } template<class DeviceType> diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h index 229b16471d341ef638e5d6cbea3fa2dbef9ecda0..856cc51f7709f24cec67df5d0e8de930f4796c69 100644 --- a/src/KOKKOS/pair_eam_kokkos.h +++ b/src/KOKKOS/pair_eam_kokkos.h @@ -127,15 +127,15 @@ class PairEAMKokkos : public PairEAM { DAT::tdual_ffloat_1d k_rho; DAT::tdual_ffloat_1d k_fp; - DAT::t_ffloat_1d d_rho; + typename AT::t_ffloat_1d d_rho; typename AT::t_ffloat_1d v_rho; - DAT::t_ffloat_1d d_fp; + typename AT::t_ffloat_1d d_fp; HAT::t_ffloat_1d h_rho; HAT::t_ffloat_1d h_fp; - DAT::t_int_1d_randomread d_type2frho; - DAT::t_int_2d_randomread d_type2rhor; - DAT::t_int_2d_randomread d_type2z2r; + typename AT::t_int_1d_randomread d_type2frho; + typename AT::t_int_2d_randomread d_type2rhor; + typename AT::t_int_2d_randomread d_type2z2r; typedef Kokkos::DualView<F_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_ffloat_2d_n7; typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread; diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index b0614a934b4427d67e451af26e6e10e8edcc3864..f0e357270c1d5b8340c570f4a1d5be4f26d36a27 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -513,6 +513,7 @@ EV_FLOAT pair_compute (PairStyle* fpair, NeighListKokkos<typename PairStyle::dev template<class DeviceType> struct PairVirialFDotRCompute { + typedef DeviceType device_type; typedef ArrayTypes<DeviceType> AT; typedef EV_FLOAT value_type; typename AT::t_x_array_const_um x; diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp index c00b1fbae43684b720a655b6a53597d0bf3a7330..e7cf7ba42ad80ba7166322a2dd1999c3e3c19f3c 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp @@ -326,7 +326,7 @@ void PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::allocate() d_cut_coulsq = k_cut_coulsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCharmmCoulCharmmImplicit::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } template<class DeviceType> diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp index c88c7db2e3f614a97b57d0db6b8d9d9992b70fb2..a456d6e27600c36911da43be21f8151a91943148 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp @@ -327,7 +327,7 @@ void PairLJCharmmCoulCharmmKokkos<DeviceType>::allocate() d_cut_coulsq = k_cut_coulsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCharmmCoulCharmm::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } template<class DeviceType> diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp index 8ebc5f87f3beb0e1266e4c8039ae43f29e028c1f..dffbbb638ff0d1f25819d99b504e58d2d9eae300 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp @@ -347,7 +347,7 @@ void PairLJCharmmCoulLongKokkos<DeviceType>::allocate() d_cut_coulsq = k_cut_coulsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCharmmCoulLong::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } template<class DeviceType> diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp index 936eae79d518e1735243209916ffee90e71112e2..0081aca4f15ddf196ceb6d104ce75798fa55c736 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp @@ -264,7 +264,7 @@ void PairLJClass2CoulCutKokkos<DeviceType>::allocate() memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJClass2CoulCut::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp index 268213cdbcbc66e9565efa7a1917104c28911fa1..b5dc358feb3fed379c7236e164a0f15d0104e60b 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp @@ -316,7 +316,7 @@ void PairLJClass2CoulLongKokkos<DeviceType>::allocate() memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJClass2CoulLong::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } template<class DeviceType> diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp index c899327d7c993802bf0655106aaa452f1e4726f6..34cc15279b4d7a2708fc5c537d14ea44fe4e0dca 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp @@ -203,7 +203,7 @@ void PairLJClass2Kokkos<DeviceType>::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJClass2::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp index f4de48f176de8b9467075f0001cfe9fae555a503..c3fda01ce63244bfa591deb80c23e4327288c68a 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp @@ -256,7 +256,7 @@ void PairLJCutCoulCutKokkos<DeviceType>::allocate() memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCutCoulCut::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp index ad51dd0a889dc2a74bfc5699df7de9daae94e2eb..b7a71cb99ac3d7f22ace36d5537a1dcb920dd60b 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp @@ -270,7 +270,7 @@ void PairLJCutCoulDebyeKokkos<DeviceType>::allocate() memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCutCoulDebye::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp index 89f263113eca976e1327793575c5743202928b56..9df59636769a25dc3d512f36d4912486cb43be66 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp @@ -288,7 +288,7 @@ void PairLJCutCoulDSFKokkos<DeviceType>::allocate() memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCutCoulDSF::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp index 4de51ca8d2f5ef64e5ab864d4a5599a738d8609f..9bd79c7341a7116d74eb789ace8f5a984564278c 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp @@ -313,7 +313,7 @@ void PairLJCutCoulLongKokkos<DeviceType>::allocate() memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCutCoulLong::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } template<class DeviceType> diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp index ea78b73711423e8ec268a638aefda6c73814ddc9..c90d5ad11c5295083eaaa4516c6f108665280def 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp @@ -198,7 +198,7 @@ void PairLJCutKokkos<DeviceType>::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJCut::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp index 6b62150632de7b1a563a6a6a1918a52d7017beb8..95ec252ad5fdebf3d4829abc524927d17ffa6eef 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.cpp +++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp @@ -205,7 +205,7 @@ void PairLJExpandKokkos<DeviceType>::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJExpand::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp index 0c492131dd6dcaf83f415cb6d029052b2a04c567..4b21b08eb352ad95c8806bff4ae3175204eaf767 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp @@ -310,7 +310,7 @@ void PairLJGromacsCoulGromacsKokkos<DeviceType>::allocate() d_cut_coulsq = k_cut_coulsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_lj_coul_gromacs**,Kokkos::LayoutRight,DeviceType>("PairLJGromacsCoulGromacs::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } template<class DeviceType> diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp index 76d7abbe289e5dd2ce4b811cfc5ae888740e0375..73a17d7b22f577fc31e4d6f3271ff4bab1b7694a 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp @@ -252,7 +252,7 @@ void PairLJGromacsKokkos<DeviceType>::allocate() d_cut_inner_sq = k_cut_inner_sq.template view<DeviceType>(); k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJGromacs::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp index 41561c29889e6d991400e3249e22f578739c7509..2063f62b203546f4dfa18fd505b8e64ed7148968 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp +++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp @@ -234,7 +234,7 @@ void PairLJSDKKokkos<DeviceType>::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJSDK::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp index 3201fad215f5587b115402d1fe481c7f9f385180..08a9b82640b4ea439c67457210d6baf31cb34027 100644 --- a/src/KOKKOS/pair_morse_kokkos.cpp +++ b/src/KOKKOS/pair_morse_kokkos.cpp @@ -212,7 +212,7 @@ void PairMorseKokkos<DeviceType>::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view<DeviceType>(); k_params = Kokkos::DualView<params_morse**,Kokkos::LayoutRight,DeviceType>("PairMorse::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp index 841b7fbea9dff0c60f1b24faadef0be77c90a864..d95cd8f8aefd68b5699ee89046352a30771b3db9 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxc_kokkos.cpp @@ -99,26 +99,26 @@ void PairReaxCKokkos<DeviceType>::allocate() k_params_sing = Kokkos::DualView<params_sing*,typename DeviceType::array_layout,DeviceType> ("PairReaxC::params_sing",n+1); - paramssing = k_params_sing.d_view; + paramssing = k_params_sing.template view<DeviceType>(); k_params_twbp = Kokkos::DualView<params_twbp**,typename DeviceType::array_layout,DeviceType> ("PairReaxC::params_twbp",n+1,n+1); - paramstwbp = k_params_twbp.d_view; + paramstwbp = k_params_twbp.template view<DeviceType>(); k_params_thbp = Kokkos::DualView<params_thbp***,typename DeviceType::array_layout,DeviceType> ("PairReaxC::params_thbp",n+1,n+1,n+1); - paramsthbp = k_params_thbp.d_view; + paramsthbp = k_params_thbp.template view<DeviceType>(); k_params_fbp = Kokkos::DualView<params_fbp****,typename DeviceType::array_layout,DeviceType> ("PairReaxC::params_fbp",n+1,n+1,n+1,n+1); - paramsfbp = k_params_fbp.d_view; + paramsfbp = k_params_fbp.template view<DeviceType>(); k_params_hbp = Kokkos::DualView<params_hbp***,typename DeviceType::array_layout,DeviceType> ("PairReaxC::params_hbp",n+1,n+1,n+1); - paramshbp = k_params_hbp.d_view; + paramshbp = k_params_hbp.template view<DeviceType>(); k_tap = DAT::tdual_ffloat_1d("pair:tap",8); - d_tap = k_tap.d_view; + d_tap = k_tap.template view<DeviceType>(); h_tap = k_tap.h_view; } @@ -367,7 +367,7 @@ void PairReaxCKokkos<DeviceType>::init_md() Init_Lookup_Tables(); k_LR = tdual_LR_lookup_table_kk_2d("lookup:LR",ntypes+1,ntypes+1); - d_LR = k_LR.d_view; + d_LR = k_LR.template view<DeviceType>(); for (int i = 1; i <= ntypes; ++i) { for (int j = i; j <= ntypes; ++j) { @@ -382,19 +382,19 @@ void PairReaxCKokkos<DeviceType>::init_md() k_LR.h_view(i,j).m = LR[i][j].m; k_LR.h_view(i,j).c = LR[i][j].c; - tdual_LR_data_1d k_y = tdual_LR_data_1d("lookup:LR[i,j].y",n); - tdual_cubic_spline_coef_1d k_H = tdual_cubic_spline_coef_1d("lookup:LR[i,j].H",n); - tdual_cubic_spline_coef_1d k_vdW = tdual_cubic_spline_coef_1d("lookup:LR[i,j].vdW",n); - tdual_cubic_spline_coef_1d k_CEvd = tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEvd",n); - tdual_cubic_spline_coef_1d k_ele = tdual_cubic_spline_coef_1d("lookup:LR[i,j].ele",n); - tdual_cubic_spline_coef_1d k_CEclmb = tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEclmb",n); + typename LR_lookup_table_kk<DeviceType>::tdual_LR_data_1d k_y = typename LR_lookup_table_kk<DeviceType>::tdual_LR_data_1d("lookup:LR[i,j].y",n); + typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d k_H = typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d("lookup:LR[i,j].H",n); + typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d k_vdW = typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d("lookup:LR[i,j].vdW",n); + typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d k_CEvd = typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEvd",n); + typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d k_ele = typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d("lookup:LR[i,j].ele",n); + typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d k_CEclmb = typename LR_lookup_table_kk<DeviceType>::tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEclmb",n); - k_LR.h_view(i,j).d_y = k_y.d_view; - k_LR.h_view(i,j).d_H = k_H.d_view; - k_LR.h_view(i,j).d_vdW = k_vdW.d_view; - k_LR.h_view(i,j).d_CEvd = k_CEvd.d_view; - k_LR.h_view(i,j).d_ele = k_ele.d_view; - k_LR.h_view(i,j).d_CEclmb = k_CEclmb.d_view; + k_LR.h_view(i,j).d_y = k_y.template view<DeviceType>(); + k_LR.h_view(i,j).d_H = k_H.template view<DeviceType>(); + k_LR.h_view(i,j).d_vdW = k_vdW.template view<DeviceType>(); + k_LR.h_view(i,j).d_CEvd = k_CEvd.template view<DeviceType>(); + k_LR.h_view(i,j).d_ele = k_ele.template view<DeviceType>(); + k_LR.h_view(i,j).d_CEclmb = k_CEclmb.template view<DeviceType>(); for (int k = 0; k < n; k++) { k_y.h_view(k) = LR[i][j].y[k]; @@ -1213,7 +1213,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTabulatedLJCoulomb<N const int tmin = MIN( itype, jtype ); const int tmax = MAX( itype, jtype ); - const LR_lookup_table_kk t = d_LR(tmin,tmax); + const LR_lookup_table_kk<DeviceType> t = d_LR(tmin,tmax); /* Cubic Spline Interpolation */ diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxc_kokkos.h index 59c4d196d5fb22f1edc6c839d56a8cb7e639242b..95fd7ced38e3f8a7b6bb15f22b79546c4a99866b 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.h +++ b/src/KOKKOS/pair_reaxc_kokkos.h @@ -39,14 +39,15 @@ PairStyle(reax/c/kk/host,PairReaxCKokkos<LMPHostType>) namespace LAMMPS_NS { -typedef Kokkos::DualView<LR_data*,Kokkos::LayoutRight,LMPDeviceType> tdual_LR_data_1d; -typedef typename tdual_LR_data_1d::t_dev t_LR_data_1d; - -typedef Kokkos::DualView<cubic_spline_coef*,Kokkos::LayoutRight,LMPDeviceType> tdual_cubic_spline_coef_1d; -typedef typename tdual_cubic_spline_coef_1d::t_dev t_cubic_spline_coef_1d; - +template<class DeviceType> struct LR_lookup_table_kk { + typedef Kokkos::DualView<LR_data*,Kokkos::LayoutRight,DeviceType> tdual_LR_data_1d; + typedef typename tdual_LR_data_1d::t_dev t_LR_data_1d; + + typedef Kokkos::DualView<cubic_spline_coef*,Kokkos::LayoutRight,DeviceType> tdual_cubic_spline_coef_1d; + typedef typename tdual_cubic_spline_coef_1d::t_dev t_cubic_spline_coef_1d; + double xmin, xmax; int n; double dx, inv_dx; @@ -397,7 +398,7 @@ class PairReaxCKokkos : public PairReaxC { HAT::t_virial_array h_vatom; DAT::tdual_float_1d k_tap; - DAT::t_float_1d d_tap; + typename AT::t_float_1d d_tap; HAT::t_float_1d h_tap; typename AT::t_float_1d d_bo_rij, d_hb_rsq, d_Deltap, d_Deltap_boc, d_total_bo; @@ -438,7 +439,9 @@ class PairReaxCKokkos : public PairReaxC { int bocnt,hbcnt; - typedef Kokkos::DualView<LR_lookup_table_kk**,LMPDeviceType::array_layout,DeviceType> tdual_LR_lookup_table_kk_2d; + typedef LR_lookup_table_kk<DeviceType> LR_lookup_table_kk_DT; + + typedef Kokkos::DualView<LR_lookup_table_kk_DT**,LMPDeviceType::array_layout,DeviceType> tdual_LR_lookup_table_kk_2d; typedef typename tdual_LR_lookup_table_kk_2d::t_dev t_LR_lookup_table_kk_2d; tdual_LR_lookup_table_kk_2d k_LR; diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp index e5c947cc8e56b447e43a1b247c81cdbee38fcccc..3440f7c63923da0467c61b702c1184ab3cb1856c 100644 --- a/src/KOKKOS/pair_sw_kokkos.cpp +++ b/src/KOKKOS/pair_sw_kokkos.cpp @@ -572,7 +572,7 @@ void PairSWKokkos<DeviceType>::coeff(int narg, char **arg) k_map.template modify<LMPHostType>(); k_map.template sync<DeviceType>(); - d_map = k_map.d_view; + d_map = k_map.template view<DeviceType>(); } /* ---------------------------------------------------------------------- @@ -637,8 +637,8 @@ void PairSWKokkos<DeviceType>::setup_params() k_params.template modify<LMPHostType>(); k_params.template sync<DeviceType>(); - d_elem2param = k_elem2param.d_view; - d_params = k_params.d_view; + d_elem2param = k_elem2param.template view<DeviceType>(); + d_params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_sw_kokkos.h b/src/KOKKOS/pair_sw_kokkos.h index b94e39335f639832acef58b4f44f18a2fba1cfff..3152fb6e94f5fc43b7b6b61cef54f040b5c8c590 100644 --- a/src/KOKKOS/pair_sw_kokkos.h +++ b/src/KOKKOS/pair_sw_kokkos.h @@ -103,7 +103,7 @@ class PairSWKokkos : public PairSW { typedef typename tdual_int_3d::t_host t_host_int_3d; t_int_3d_randomread d_elem2param; - DAT::t_int_1d_randomread d_map; + typename AT::t_int_1d_randomread d_map; typedef Kokkos::DualView<Param*,DeviceType> tdual_param_1d; typedef typename tdual_param_1d::t_dev t_param_1d; @@ -125,12 +125,12 @@ class PairSWKokkos : public PairSW { DAT::tdual_efloat_1d k_eatom; DAT::tdual_virial_array k_vatom; - typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom; - typename ArrayTypes<DeviceType>::t_virial_array d_vatom; + typename AT::t_efloat_1d d_eatom; + typename AT::t_virial_array d_vatom; - DAT::t_int_1d_randomread d_type2frho; - DAT::t_int_2d_randomread d_type2rhor; - DAT::t_int_2d_randomread d_type2z2r; + typename AT::t_int_1d_randomread d_type2frho; + typename AT::t_int_2d_randomread d_type2rhor; + typename AT::t_int_2d_randomread d_type2z2r; typename AT::t_neighbors_2d d_neighbors; typename AT::t_int_1d_randomread d_ilist; diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp index 833c815ad9129554b1d8415a9b413b689c0f58a5..3a5c2227efe1b9f71e9b1277096882e86027336e 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_kokkos.cpp @@ -76,7 +76,7 @@ void PairTersoffKokkos<DeviceType>::allocate() k_params = Kokkos::DualView<params_ters***,Kokkos::LayoutRight,DeviceType> ("PairTersoff::paramskk",n+1,n+1,n+1); - paramskk = k_params.d_view; + paramskk = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp index d77ba2f141debfa0fa2d8bbcd67980780ef7993b..9a59979f4c9d4d0279f5b830d0e66bcb1af39148 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp @@ -76,7 +76,7 @@ void PairTersoffMODKokkos<DeviceType>::allocate() k_params = Kokkos::DualView<params_ters***,Kokkos::LayoutRight,DeviceType> ("PairTersoffMOD::paramskk",n+1,n+1,n+1); - paramskk = k_params.d_view; + paramskk = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp index 040d8c5230be972b2b1de5bef8f3d064642a9528..8468bb01f5fc545d177ad637de70ae8514087693 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp @@ -87,7 +87,7 @@ void PairTersoffZBLKokkos<DeviceType>::allocate() k_params = Kokkos::DualView<params_ters***,Kokkos::LayoutRight,DeviceType> ("PairTersoffZBL::paramskk",n+1,n+1,n+1); - paramskk = k_params.d_view; + paramskk = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp index abdcfac89ee45858c85d2ee9247d7f03999d336e..fe2394ae84a9fea6847c5f22eef598c25719b95a 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.cpp +++ b/src/KOKKOS/pair_vashishta_kokkos.cpp @@ -573,7 +573,7 @@ void PairVashishtaKokkos<DeviceType>::coeff(int narg, char **arg) k_map.template modify<LMPHostType>(); k_map.template sync<DeviceType>(); - d_map = k_map.d_view; + d_map = k_map.template view<DeviceType>(); } /* ---------------------------------------------------------------------- @@ -638,8 +638,8 @@ void PairVashishtaKokkos<DeviceType>::setup_params() k_params.template modify<LMPHostType>(); k_params.template sync<DeviceType>(); - d_elem2param = k_elem2param.d_view; - d_params = k_params.d_view; + d_elem2param = k_elem2param.template view<DeviceType>(); + d_params = k_params.template view<DeviceType>(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_vashishta_kokkos.h b/src/KOKKOS/pair_vashishta_kokkos.h index 174db2cb946521c0f72115f20f4e319f20a98553..c5595bbd8a246ec5c1b23f2c0f9b0837c5501c8e 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.h +++ b/src/KOKKOS/pair_vashishta_kokkos.h @@ -103,7 +103,7 @@ class PairVashishtaKokkos : public PairVashishta { typedef typename tdual_int_3d::t_host t_host_int_3d; t_int_3d_randomread d_elem2param; - DAT::t_int_1d_randomread d_map; + typename AT::t_int_1d_randomread d_map; typedef Kokkos::DualView<Param*,DeviceType> tdual_param_1d; typedef typename tdual_param_1d::t_dev t_param_1d; @@ -128,9 +128,9 @@ class PairVashishtaKokkos : public PairVashishta { typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom; typename ArrayTypes<DeviceType>::t_virial_array d_vatom; - DAT::t_int_1d_randomread d_type2frho; - DAT::t_int_2d_randomread d_type2rhor; - DAT::t_int_2d_randomread d_type2z2r; + typename AT::t_int_1d_randomread d_type2frho; + typename AT::t_int_2d_randomread d_type2rhor; + typename AT::t_int_2d_randomread d_type2z2r; typename AT::t_neighbors_2d d_neighbors; typename AT::t_int_1d_randomread d_ilist; diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp index 6734d7fdd127ae87e9b0108519d81bf8ef1dfb10..90fd47ab062bb1a6e6e7a7af4d0abb0a466923ba 100644 --- a/src/KOKKOS/region_block_kokkos.cpp +++ b/src/KOKKOS/region_block_kokkos.cpp @@ -54,10 +54,10 @@ int RegBlockKokkos<DeviceType>::k_inside(double x, double y, double z) const } template<class DeviceType> -void RegBlockKokkos<DeviceType>::match_all_kokkos(int groupbit_in, DAT::t_int_1d d_match_in) +void RegBlockKokkos<DeviceType>::match_all_kokkos(int groupbit_in, DAT::tdual_int_1d k_match_in) { groupbit = groupbit_in; - d_match = d_match_in; + d_match = k_match_in.template view<DeviceType>(); atomKK->sync(Device, X_MASK | MASK_MASK); @@ -69,6 +69,8 @@ void RegBlockKokkos<DeviceType>::match_all_kokkos(int groupbit_in, DAT::t_int_1d Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagRegBlockMatchAll>(0,nlocal),*this); DeviceType::fence(); copymode = 0; + + k_match_in.template modify<DeviceType>(); } template<class DeviceType> diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h index f570e3ed33b54cdb7f0be078e94d33b7fb3a5f38..e14ac4d0c0db75fe98f3e7525f43d8505ab30d7e 100644 --- a/src/KOKKOS/region_block_kokkos.h +++ b/src/KOKKOS/region_block_kokkos.h @@ -39,14 +39,14 @@ class RegBlockKokkos : public RegBlock { RegBlockKokkos(class LAMMPS *, int, char **); ~RegBlockKokkos(); - void match_all_kokkos(int, DAT::t_int_1d); + void match_all_kokkos(int, DAT::tdual_int_1d); KOKKOS_INLINE_FUNCTION void operator()(TagRegBlockMatchAll, const int&) const; private: int groupbit; - DAT::t_int_1d d_match; + typename AT::t_int_1d d_match; typename AT::t_x_array_randomread x; typename AT::t_int_1d_randomread mask; diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h index 6455239204f87844b321aaa63216b7fe67c0a57a..7b140b6f81ae40bdb393534c7ce29e0f564bc5f2 100644 --- a/src/KOKKOS/verlet_kokkos.h +++ b/src/KOKKOS/verlet_kokkos.h @@ -14,6 +14,8 @@ #ifdef INTEGRATE_CLASS IntegrateStyle(verlet/kk,VerletKokkos) +IntegrateStyle(verlet/kk/device,VerletKokkos) +IntegrateStyle(verlet/kk/host,VerletKokkos) #else diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h index d9794023b0d7172f5e73716bf0a19e6193f2aa2f..8ea5b9d4d2dd93dd4f85147035bfc5be1633024a 100644 --- a/src/accelerator_kokkos.h +++ b/src/accelerator_kokkos.h @@ -99,7 +99,7 @@ class DAT { public: typedef double tdual_xfloat_1d; typedef double tdual_FFT_SCALAR_1d; - typedef int t_int_1d; + typedef int tdual_int_1d; typedef int tdual_int_2d; }; diff --git a/src/region.cpp b/src/region.cpp index e69fdc79d5f5ca8b0d1416e3eede76c560eda0b4..d2ef481cb79595ec51d22380cff51b95f12c4d77 100644 --- a/src/region.cpp +++ b/src/region.cpp @@ -146,7 +146,7 @@ int Region::match(double x, double y, double z) generate error if Kokkos function defaults to base class ------------------------------------------------------------------------- */ -void Region::match_all_kokkos(int, DAT::t_int_1d) +void Region::match_all_kokkos(int, DAT::tdual_int_1d) { error->all(FLERR,"Can only use Kokkos supported regions with Kokkos package"); } diff --git a/src/region.h b/src/region.h index 9c693bfcd5cc954ef2d5276c8b6fe9324284931d..5b4238acb4b071e10de309f04c6d3af2083a4e0e 100644 --- a/src/region.h +++ b/src/region.h @@ -99,7 +99,7 @@ class Region : protected Pointers { // Kokkos function, implemented by each Kokkos region - virtual void match_all_kokkos(int, DAT::t_int_1d); + virtual void match_all_kokkos(int, DAT::tdual_int_1d); protected: void add_contact(int, double *, double, double, double);