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Merge pull request #373 from stanmoore1/kk_more_bugfixes 

Fixing Kokkos per-atom energy/virial issues
This commit is contained in:
sjplimp 2017-02-03 14:45:31 -07:00 committed by GitHub
parent 84c517159d 067119f6c6
commit 207adc3968
72 changed files with 884 additions and 435 deletions
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12
src/KOKKOS/angle_charmm_kokkos.cpp
View File

@ -70,18 +70,18 @@ void AngleCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
if(k_eatom.dimension_0()<maxeatom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
d_eatom = k_eatom.d_view;
}
d_eatom = k_eatom.template view<DeviceType>();
//}
}
if (vflag_atom) {
if(k_vatom.dimension_0()<maxvatom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
d_vatom = k_vatom.d_view;
}
d_vatom = k_vatom.template view<DeviceType>();
//}
}
x = atomKK->k_x.view<DeviceType>();

4
src/KOKKOS/bond_fene_kokkos.cpp
View File

@ -77,12 +77,12 @@ void BondFENEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"bond:eatom");
d_eatom = k_eatom.d_view;
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"bond:vatom");
d_vatom = k_vatom.d_view;
d_vatom = k_vatom.view<DeviceType>();
}
k_k.template sync<DeviceType>();

4
src/KOKKOS/bond_fene_kokkos.h
View File

@ -66,8 +66,8 @@ class BondFENEKokkos : public BondFENE {
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::t_virial_array d_vatom;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
DAT::tdual_int_scalar k_warning_flag;
typename AT::t_int_scalar d_warning_flag;

12
src/KOKKOS/bond_harmonic_kokkos.cpp
View File

@ -67,18 +67,18 @@ void BondHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
if(k_eatom.dimension_0()<maxeatom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
d_eatom = k_eatom.d_view;
}
d_eatom = k_eatom.template view<DeviceType>();
//}
}
if (vflag_atom) {
if(k_vatom.dimension_0()<maxvatom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
d_vatom = k_vatom.d_view;
}
d_vatom = k_vatom.template view<DeviceType>();
//}
}
// if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);

16
src/KOKKOS/dihedral_charmm_kokkos.cpp
View File

@ -80,22 +80,22 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
if(k_eatom.dimension_0()<maxeatom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
d_eatom = k_eatom.d_view;
d_eatom = k_eatom.template view<DeviceType>();
k_eatom_pair = Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType>("dihedral:eatom_pair",maxeatom);
d_eatom_pair = k_eatom.d_view;
}
d_eatom_pair = k_eatom.template view<DeviceType>();
//}
}
if (vflag_atom) {
if(k_vatom.dimension_0()<maxvatom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
d_vatom = k_vatom.d_view;
d_vatom = k_vatom.template view<DeviceType>();
k_vatom_pair = Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType>("dihedral:vatom_pair",maxvatom);
d_vatom_pair = k_vatom.d_view;
}
d_vatom_pair = k_vatom.template view<DeviceType>();
//}
}
x = atomKK->k_x.view<DeviceType>();

4
src/KOKKOS/dihedral_opls_kokkos.cpp
View File

@ -77,12 +77,12 @@ void DihedralOPLSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
d_eatom = k_eatom.d_view;
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
d_vatom = k_vatom.d_view;
d_vatom = k_vatom.view<DeviceType>();
}
k_k1.template sync<DeviceType>();

4
src/KOKKOS/dihedral_opls_kokkos.h
View File

@ -68,8 +68,8 @@ class DihedralOPLSKokkos : public DihedralOPLS {
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::t_virial_array d_vatom;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
int nlocal,newton_bond;
int eflag,vflag;

12
src/KOKKOS/improper_harmonic_kokkos.cpp
View File

@ -77,18 +77,18 @@ void ImproperHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
if(k_eatom.dimension_0()<maxeatom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
d_eatom = k_eatom.d_view;
}
d_eatom = k_eatom.template view<DeviceType>();
//}
}
if (vflag_atom) {
if(k_vatom.dimension_0()<maxvatom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
d_vatom = k_vatom.d_view;
}
d_vatom = k_vatom.template view<DeviceType>();
//}
}
//atomKK->sync(execution_space,datamask_read);

2
src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
View File

@ -154,7 +154,7 @@ void PairBuckCoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (vflag_fdotr) virial_fdotr_compute();
if (vflag_fdotr) pair_virial_fdotr_compute(this);
if (eflag_atom) {
k_eatom.template modify<DeviceType>();

28
src/KOKKOS/pair_buck_coul_cut_kokkos.h
View File

@ -34,6 +34,7 @@ class PairBuckCoulCutKokkos : public PairBuckCoulCut {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairBuckCoulCutKokkos(class LAMMPS *);
~PairBuckCoulCutKokkos();
@ -83,25 +84,25 @@ class PairBuckCoulCutKokkos : public PairBuckCoulCut {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_float_1d_randomread q;
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;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
int neighflag;
@ -123,6 +124,7 @@ class PairBuckCoulCutKokkos : public PairBuckCoulCut {
friend EV_FLOAT pair_compute_neighlist<PairBuckCoulCutKokkos,HALFTHREAD,void>(PairBuckCoulCutKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute<PairBuckCoulCutKokkos,void>(PairBuckCoulCutKokkos*,
NeighListKokkos<DeviceType>*);
friend void pair_virial_fdotr_compute<PairBuckCoulCutKokkos>(PairBuckCoulCutKokkos*);
};

13
src/KOKKOS/pair_buck_coul_long_kokkos.cpp
View File

@ -114,6 +114,19 @@ void PairBuckCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_ljsq.template sync<DeviceType>();

29
src/KOKKOS/pair_buck_coul_long_kokkos.h
View File

@ -34,6 +34,7 @@ class PairBuckCoulLongKokkos : public PairBuckCoulLong {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairBuckCoulLongKokkos(class LAMMPS *);
~PairBuckCoulLongKokkos();
@ -84,27 +85,27 @@ class PairBuckCoulLongKokkos : public PairBuckCoulLong {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_float_1d_randomread q;
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;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
typename AT::t_ffloat_1d_randomread
d_rtable, d_drtable, d_ftable, d_dftable,
d_ctable, d_dctable, d_etable, d_detable;

19
src/KOKKOS/pair_buck_kokkos.h
View File

@ -34,6 +34,7 @@ class PairBuckKokkos : public PairBuck {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2};
enum {COUL_FLAG=0};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairBuckKokkos(class LAMMPS *);
~PairBuckKokkos();
@ -72,22 +73,22 @@ class PairBuckKokkos : public PairBuck {
typename Kokkos::DualView<params_buck**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
params_buck m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_tagint_1d tag;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_tagint_1d tag;
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;
int newton_pair;
double special_lj[4];
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
int neighflag;

23
src/KOKKOS/pair_coul_cut_kokkos.cpp
View File

@ -83,6 +83,19 @@ void PairCoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_ljsq.template sync<DeviceType>();
@ -124,6 +137,16 @@ void PairCoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
}

30
src/KOKKOS/pair_coul_cut_kokkos.h
View File

@ -34,6 +34,7 @@ class PairCoulCutKokkos : public PairCoulCut {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairCoulCutKokkos(class LAMMPS *);
~PairCoulCutKokkos();
@ -87,22 +88,25 @@ class PairCoulCutKokkos : public PairCoulCut {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_float_1d_randomread q;
typename AT::t_int_1d_randomread type;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
int neighflag;

25
src/KOKKOS/pair_coul_debye_kokkos.cpp
View File

@ -90,6 +90,19 @@ void PairCoulDebyeKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_ljsq.template sync<DeviceType>();
@ -136,7 +149,17 @@ void PairCoulDebyeKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (vflag_fdotr) virial_fdotr_compute();
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;
}

31
src/KOKKOS/pair_coul_debye_kokkos.h
View File

@ -34,6 +34,7 @@ class PairCoulDebyeKokkos : public PairCoulDebye {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairCoulDebyeKokkos(class LAMMPS *);
~PairCoulDebyeKokkos();
@ -87,22 +88,25 @@ class PairCoulDebyeKokkos : public PairCoulDebye {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_float_1d_randomread q;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
int neighflag;
@ -124,6 +128,7 @@ class PairCoulDebyeKokkos : public PairCoulDebye {
friend EV_FLOAT pair_compute_neighlist<PairCoulDebyeKokkos,HALFTHREAD,void>(PairCoulDebyeKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute<PairCoulDebyeKokkos,void>(PairCoulDebyeKokkos*,
NeighListKokkos<DeviceType>*);
friend void pair_virial_fdotr_compute<PairCoulDebyeKokkos>(PairCoulDebyeKokkos*);
};

8
src/KOKKOS/pair_coul_dsf_kokkos.cpp
View File

@ -88,12 +88,12 @@ void PairCoulDSFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.d_view;
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.d_view;
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
@ -183,8 +183,6 @@ void PairCoulDSFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
@ -195,6 +193,8 @@ void PairCoulDSFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;
}

19
src/KOKKOS/pair_coul_dsf_kokkos.h
View File

@ -37,6 +37,7 @@ class PairCoulDSFKokkos : public PairCoulDSF {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
typedef EV_FLOAT value_type;
PairCoulDSFKokkos(class LAMMPS *);
~PairCoulDSFKokkos();
@ -61,16 +62,16 @@ class PairCoulDSFKokkos : public PairCoulDSF {
KOKKOS_INLINE_FUNCTION
int sbmask(const int& j) const;
protected:
typename AT::t_x_array_randomread x;
typename AT::t_f_array f;
typename AT::t_float_1d_randomread q;
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
protected:
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::t_virial_array d_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
int neighflag,newton_pair;
@ -79,9 +80,9 @@ class PairCoulDSFKokkos : public PairCoulDSF {
double special_coul[4];
double qqrd2e;
typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist;
typename AT::t_int_1d_randomread d_numneigh;
//NeighListKokkos<DeviceType> k_list;
friend void pair_virial_fdotr_compute<PairCoulDSFKokkos>(PairCoulDSFKokkos*);

23
src/KOKKOS/pair_coul_long_kokkos.cpp
View File

@ -107,6 +107,19 @@ void PairCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_coulsq.template sync<DeviceType>();
@ -158,6 +171,16 @@ void PairCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;

29
src/KOKKOS/pair_coul_long_kokkos.h
View File

@ -34,6 +34,7 @@ class PairCoulLongKokkos : public PairCoulLong {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairCoulLongKokkos(class LAMMPS *);
~PairCoulLongKokkos();
@ -88,27 +89,27 @@ class PairCoulLongKokkos : public PairCoulLong {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_float_1d_randomread q;
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;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
typename AT::t_ffloat_1d_randomread
d_rtable, d_drtable, d_ftable, d_dftable,
d_ctable, d_dctable, d_etable, d_detable;

8
src/KOKKOS/pair_coul_wolf_kokkos.cpp
View File

@ -83,12 +83,12 @@ void PairCoulWolfKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.d_view;
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.d_view;
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
@ -184,8 +184,6 @@ void PairCoulWolfKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
@ -196,6 +194,8 @@ void PairCoulWolfKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;
}

17
src/KOKKOS/pair_coul_wolf_kokkos.h
View File

@ -37,6 +37,7 @@ class PairCoulWolfKokkos : public PairCoulWolf {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
typedef EV_FLOAT value_type;
PairCoulWolfKokkos(class LAMMPS *);
~PairCoulWolfKokkos();
@ -63,14 +64,14 @@ class PairCoulWolfKokkos : public PairCoulWolf {
protected:
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename AT::t_x_array_randomread x;
typename AT::t_f_array f;
typename AT::t_float_1d_randomread q;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::t_virial_array d_vatom;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
int neighflag,newton_pair;
@ -81,9 +82,9 @@ class PairCoulWolfKokkos : public PairCoulWolf {
double special_coul[4];
double qqrd2e;
typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist;
typename AT::t_int_1d_randomread d_numneigh;
//NeighListKokkos<DeviceType> k_list;
friend void pair_virial_fdotr_compute<PairCoulWolfKokkos>(PairCoulWolfKokkos*);

8
src/KOKKOS/pair_eam_alloy_kokkos.cpp
View File

@ -82,12 +82,12 @@ void PairEAMAlloyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.d_view;
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.d_view;
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
@ -246,8 +246,6 @@ void PairEAMAlloyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
@ -258,6 +256,8 @@ void PairEAMAlloyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;
}

10
src/KOKKOS/pair_eam_alloy_kokkos.h
View File

@ -125,8 +125,8 @@ class PairEAMAlloyKokkos : public PairEAM {
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::t_virial_array d_vatom;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
DAT::tdual_ffloat_1d k_rho;
DAT::tdual_ffloat_1d k_fp;
@ -154,9 +154,9 @@ class PairEAMAlloyKokkos : public PairEAM {
void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);
void read_file(char *);
typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist;
typename AT::t_int_1d_randomread d_numneigh;
//NeighListKokkos<DeviceType> k_list;
int iswap;

4
src/KOKKOS/pair_eam_fs_kokkos.cpp
View File

@ -82,12 +82,12 @@ void PairEAMFSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.d_view;
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.d_view;
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);

10
src/KOKKOS/pair_eam_fs_kokkos.h
View File

@ -125,8 +125,8 @@ class PairEAMFSKokkos : public PairEAM {
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::t_virial_array d_vatom;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
DAT::tdual_ffloat_1d k_rho;
DAT::tdual_ffloat_1d k_fp;
@ -154,9 +154,9 @@ class PairEAMFSKokkos : public PairEAM {
void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);
void read_file(char *);
typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist;
typename AT::t_int_1d_randomread d_numneigh;
//NeighListKokkos<DeviceType> k_list;
int iswap;

4
src/KOKKOS/pair_eam_kokkos.cpp
View File

@ -77,12 +77,12 @@ void PairEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.d_view;
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.d_view;
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);

10
src/KOKKOS/pair_eam_kokkos.h
View File

@ -122,8 +122,8 @@ class PairEAMKokkos : public PairEAM {
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::t_virial_array d_vatom;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
DAT::tdual_ffloat_1d k_rho;
DAT::tdual_ffloat_1d k_fp;
@ -149,9 +149,9 @@ class PairEAMKokkos : public PairEAM {
virtual void file2array();
void array2spline();
typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist;
typename AT::t_int_1d_randomread d_numneigh;
//NeighListKokkos<DeviceType> k_list;
int iswap;

23
src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
View File

@ -115,6 +115,19 @@ void PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::compute(int eflag_in, int
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_ljsq.template sync<DeviceType>();
@ -167,6 +180,16 @@ void PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::compute(int eflag_in, int
virial[5] += ev.v[5];
}
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;

29
src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
View File

@ -34,6 +34,7 @@ class PairLJCharmmCoulCharmmImplicitKokkos : public PairLJCharmmCoulCharmmImplic
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJCharmmCoulCharmmImplicitKokkos(class LAMMPS *);
~PairLJCharmmCoulCharmmImplicitKokkos();
@ -77,27 +78,27 @@ class PairLJCharmmCoulCharmmImplicitKokkos : public PairLJCharmmCoulCharmmImplic
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_float_1d_randomread q;
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;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
typename AT::t_ffloat_1d_randomread
d_rtable, d_drtable, d_ftable, d_dftable,
d_ctable, d_dctable, d_etable, d_detable;

23
src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
View File

@ -115,6 +115,19 @@ void PairLJCharmmCoulCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_i
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_ljsq.template sync<DeviceType>();
@ -167,6 +180,16 @@ void PairLJCharmmCoulCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_i
virial[5] += ev.v[5];
}
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;

29
src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
View File

@ -34,6 +34,7 @@ class PairLJCharmmCoulCharmmKokkos : public PairLJCharmmCoulCharmm {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJCharmmCoulCharmmKokkos(class LAMMPS *);
~PairLJCharmmCoulCharmmKokkos();
@ -77,27 +78,27 @@ class PairLJCharmmCoulCharmmKokkos : public PairLJCharmmCoulCharmm {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_float_1d_randomread q;
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;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
typename AT::t_ffloat_1d_randomread
d_rtable, d_drtable, d_ftable, d_dftable,
d_ctable, d_dctable, d_etable, d_detable;

4
src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
View File

@ -180,8 +180,6 @@ void PairLJCharmmCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
@ -192,6 +190,8 @@ void PairLJCharmmCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;
}

29
src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
View File

@ -34,6 +34,7 @@ class PairLJCharmmCoulLongKokkos : public PairLJCharmmCoulLong {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJCharmmCoulLongKokkos(class LAMMPS *);
~PairLJCharmmCoulLongKokkos();
@ -75,27 +76,27 @@ class PairLJCharmmCoulLongKokkos : public PairLJCharmmCoulLong {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_float_1d_randomread q;
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;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
typename AT::t_ffloat_1d_randomread
d_rtable, d_drtable, d_ftable, d_dftable,
d_ctable, d_dctable, d_etable, d_detable;

25
src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
View File

@ -92,6 +92,19 @@ void PairLJClass2CoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_ljsq.template sync<DeviceType>();
@ -138,7 +151,17 @@ void PairLJClass2CoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (vflag_fdotr) virial_fdotr_compute();
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;
}

31
src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
View File

@ -34,6 +34,7 @@ class PairLJClass2CoulCutKokkos : public PairLJClass2CoulCut {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJClass2CoulCutKokkos(class LAMMPS *);
~PairLJClass2CoulCutKokkos();
@ -76,22 +77,25 @@ class PairLJClass2CoulCutKokkos : public PairLJClass2CoulCut {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_float_1d_randomread q;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
int neighflag;
int nlocal,nall,eflag,vflag;
@ -112,6 +116,7 @@ class PairLJClass2CoulCutKokkos : public PairLJClass2CoulCut {
friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulCutKokkos,HALFTHREAD,void>(PairLJClass2CoulCutKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute<PairLJClass2CoulCutKokkos,void>(PairLJClass2CoulCutKokkos*,
NeighListKokkos<DeviceType>*);
friend void pair_virial_fdotr_compute<PairLJClass2CoulCutKokkos>(PairLJClass2CoulCutKokkos*);
};

23
src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
View File

@ -100,6 +100,19 @@ void PairLJClass2CoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_ljsq.template sync<DeviceType>();
@ -152,6 +165,16 @@ void PairLJClass2CoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;

32
src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
View File

@ -34,6 +34,7 @@ class PairLJClass2CoulLongKokkos : public PairLJClass2CoulLong {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJClass2CoulLongKokkos(class LAMMPS *);
~PairLJClass2CoulLongKokkos();
@ -76,24 +77,27 @@ class PairLJClass2CoulLongKokkos : public PairLJClass2CoulLong {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_float_1d_randomread q;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
typename AT::t_ffloat_1d_randomread
d_rtable, d_drtable, d_ftable, d_dftable,
d_ctable, d_dctable, d_etable, d_detable;

24
src/KOKKOS/pair_lj_class2_kokkos.cpp
View File

@ -92,6 +92,19 @@ void PairLJClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_params.template sync<DeviceType>();
@ -125,7 +138,18 @@ void PairLJClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
}
template<class DeviceType>

22
src/KOKKOS/pair_lj_class2_kokkos.h
View File

@ -34,6 +34,7 @@ class PairLJClass2Kokkos : public PairLJClass2 {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2};
enum {COUL_FLAG=0};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJClass2Kokkos(class LAMMPS *);
~PairLJClass2Kokkos();
@ -79,19 +80,22 @@ class PairLJClass2Kokkos : public PairLJClass2 {
typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
typename ArrayTypes<DeviceType>::t_tagint_1d tag;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_tagint_1d tag;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
int newton_pair;
double special_lj[4];
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
int neighflag;
int nlocal,nall,eflag,vflag;

26
src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
View File

@ -92,6 +92,19 @@ void PairLJCutCoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_ljsq.template sync<DeviceType>();
@ -136,7 +149,18 @@ void PairLJCutCoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (vflag_fdotr) virial_fdotr_compute();
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
}
/* ----------------------------------------------------------------------

31
src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
View File

@ -34,6 +34,7 @@ class PairLJCutCoulCutKokkos : public PairLJCutCoulCut {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJCutCoulCutKokkos(class LAMMPS *);
~PairLJCutCoulCutKokkos();
@ -75,22 +76,25 @@ class PairLJCutCoulCutKokkos : public PairLJCutCoulCut {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_float_1d_randomread q;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
int neighflag;
@ -112,6 +116,7 @@ class PairLJCutCoulCutKokkos : public PairLJCutCoulCut {
friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulCutKokkos,HALFTHREAD,void>(PairLJCutCoulCutKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute<PairLJCutCoulCutKokkos,void>(PairLJCutCoulCutKokkos*,
NeighListKokkos<DeviceType>*);
friend void pair_virial_fdotr_compute<PairLJCutCoulCutKokkos>(PairLJCutCoulCutKokkos*);
};

25
src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
View File

@ -96,6 +96,19 @@ void PairLJCutCoulDebyeKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_ljsq.template sync<DeviceType>();
@ -142,7 +155,17 @@ void PairLJCutCoulDebyeKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (vflag_fdotr) virial_fdotr_compute();
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;
}

31
src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
View File

@ -34,6 +34,7 @@ class PairLJCutCoulDebyeKokkos : public PairLJCutCoulDebye {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJCutCoulDebyeKokkos(class LAMMPS *);
~PairLJCutCoulDebyeKokkos();
@ -75,22 +76,25 @@ class PairLJCutCoulDebyeKokkos : public PairLJCutCoulDebye {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_float_1d_randomread q;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
int neighflag;
@ -112,6 +116,7 @@ class PairLJCutCoulDebyeKokkos : public PairLJCutCoulDebye {
friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulDebyeKokkos,HALFTHREAD,void>(PairLJCutCoulDebyeKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute<PairLJCutCoulDebyeKokkos,void>(PairLJCutCoulDebyeKokkos*,
NeighListKokkos<DeviceType>*);
friend void pair_virial_fdotr_compute<PairLJCutCoulDebyeKokkos>(PairLJCutCoulDebyeKokkos*);
};

25
src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
View File

@ -104,6 +104,19 @@ void PairLJCutCoulDSFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_ljsq.template sync<DeviceType>();
@ -160,7 +173,17 @@ void PairLJCutCoulDSFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (vflag_fdotr) virial_fdotr_compute();
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;
}

31
src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
View File

@ -34,6 +34,7 @@ class PairLJCutCoulDSFKokkos : public PairLJCutCoulDSF {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJCutCoulDSFKokkos(class LAMMPS *);
~PairLJCutCoulDSFKokkos();
@ -74,22 +75,25 @@ class PairLJCutCoulDSFKokkos : public PairLJCutCoulDSF {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_float_1d_randomread q;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
int neighflag;
@ -111,6 +115,7 @@ class PairLJCutCoulDSFKokkos : public PairLJCutCoulDSF {
friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulDSFKokkos,HALFTHREAD,void>(PairLJCutCoulDSFKokkos*,NeighListKokkos<DeviceType>*);
friend EV_FLOAT pair_compute<PairLJCutCoulDSFKokkos,void>(PairLJCutCoulDSFKokkos*,
NeighListKokkos<DeviceType>*);
friend void pair_virial_fdotr_compute<PairLJCutCoulDSFKokkos>(PairLJCutCoulDSFKokkos*);
};

5
src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
View File

@ -168,8 +168,6 @@ void PairLJCutCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
@ -179,6 +177,9 @@ void PairLJCutCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
}
/* ----------------------------------------------------------------------

29
src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
View File

@ -34,6 +34,7 @@ class PairLJCutCoulLongKokkos : public PairLJCutCoulLong {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJCutCoulLongKokkos(class LAMMPS *);
~PairLJCutCoulLongKokkos();
@ -76,27 +77,27 @@ class PairLJCutCoulLongKokkos : public PairLJCutCoulLong {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_float_1d_randomread q;
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;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
typename AT::t_ffloat_1d_randomread
d_rtable, d_drtable, d_ftable, d_dftable,
d_ctable, d_dctable, d_etable, d_detable;

5
src/KOKKOS/pair_lj_cut_kokkos.cpp
View File

@ -138,8 +138,6 @@ void PairLJCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
@ -149,6 +147,9 @@ void PairLJCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
}
template<class DeviceType>

19
src/KOKKOS/pair_lj_cut_kokkos.h
View File

@ -34,6 +34,7 @@ class PairLJCutKokkos : public PairLJCut {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2};
enum {COUL_FLAG=0};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJCutKokkos(class LAMMPS *);
~PairLJCutKokkos();
@ -73,22 +74,22 @@ class PairLJCutKokkos : public PairLJCut {
typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
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 ArrayTypes<DeviceType>::t_tagint_1d tag;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
typename AT::t_tagint_1d tag;
int newton_pair;
double special_lj[4];
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
int neighflag;

23
src/KOKKOS/pair_lj_expand_kokkos.cpp
View File

@ -91,6 +91,19 @@ void PairLJExpandKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_params.template sync<DeviceType>();
@ -126,6 +139,16 @@ void PairLJExpandKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;

22
src/KOKKOS/pair_lj_expand_kokkos.h
View File

@ -34,6 +34,7 @@ class PairLJExpandKokkos : public PairLJExpand {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2};
enum {COUL_FLAG=0};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJExpandKokkos(class LAMMPS *);
~PairLJExpandKokkos();
@ -79,19 +80,22 @@ class PairLJExpandKokkos : public PairLJExpand {
typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
typename ArrayTypes<DeviceType>::t_tagint_1d tag;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_tagint_1d tag;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
int newton_pair;
double special_lj[4];
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
int neighflag;

23
src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
View File

@ -106,6 +106,19 @@ void PairLJGromacsCoulGromacsKokkos<DeviceType>::compute(int eflag_in, int vflag
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_ljsq.template sync<DeviceType>();
@ -158,6 +171,16 @@ void PairLJGromacsCoulGromacsKokkos<DeviceType>::compute(int eflag_in, int vflag
virial[5] += ev.v[5];
}
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;

29
src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
View File

@ -34,6 +34,7 @@ class PairLJGromacsCoulGromacsKokkos : public PairLJGromacsCoulGromacs {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=1};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJGromacsCoulGromacsKokkos(class LAMMPS *);
~PairLJGromacsCoulGromacsKokkos();
@ -84,27 +85,27 @@ class PairLJGromacsCoulGromacsKokkos : public PairLJGromacsCoulGromacs {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_float_1d_randomread q;
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;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_ljsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::tdual_ffloat_2d k_cut_coulsq;
typename AT::t_ffloat_2d d_cut_coulsq;
typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
typename AT::t_ffloat_1d_randomread
d_rtable, d_drtable, d_ftable, d_dftable,
d_ctable, d_dctable, d_etable, d_detable;

23
src/KOKKOS/pair_lj_gromacs_kokkos.cpp
View File

@ -103,6 +103,19 @@ void PairLJGromacsKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_inner.template sync<DeviceType>();
@ -145,6 +158,16 @@ void PairLJGromacsKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;

29
src/KOKKOS/pair_lj_gromacs_kokkos.h
View File

@ -34,6 +34,7 @@ class PairLJGromacsKokkos : public PairLJGromacs {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=0};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJGromacsKokkos(class LAMMPS *);
~PairLJGromacsKokkos();
@ -87,27 +88,27 @@ class PairLJGromacsKokkos : public PairLJGromacs {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_inner[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_inner_sq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_float_1d_randomread q;
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;
int newton_pair;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_inner;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_inner;
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_inner_sq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_inner_sq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cut_inner;
typename AT::t_ffloat_2d d_cut_inner;
typename AT::tdual_ffloat_2d k_cut_inner_sq;
typename AT::t_ffloat_2d d_cut_inner_sq;
typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
typename AT::t_ffloat_1d_randomread
d_rtable, d_drtable, d_ftable, d_dftable,
d_ctable, d_dctable, d_etable, d_detable;

24
src/KOKKOS/pair_lj_sdk_kokkos.cpp
View File

@ -91,6 +91,19 @@ void PairLJSDKKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_params.template sync<DeviceType>();
@ -124,7 +137,18 @@ void PairLJSDKKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
}
template<class DeviceType>

22
src/KOKKOS/pair_lj_sdk_kokkos.h
View File

@ -34,6 +34,7 @@ class PairLJSDKKokkos : public PairLJSDK {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2};
enum {COUL_FLAG=0};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairLJSDKKokkos(class LAMMPS *);
~PairLJSDKKokkos();
@ -74,19 +75,22 @@ class PairLJSDKKokkos : public PairLJSDK {
typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
typename ArrayTypes<DeviceType>::t_tagint_1d tag;
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_tagint_1d tag;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
int newton_pair;
double special_lj[4];
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
int neighflag;

8
src/KOKKOS/pair_reax_c_kokkos.h
View File

@ -392,7 +392,7 @@ class PairReaxCKokkos : public PairReaxC {
typename AT::t_efloat_1d v_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_virial_array d_vatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
typename AT::t_virial_array v_vatom;
HAT::t_virial_array h_vatom;
@ -414,9 +414,9 @@ class PairReaxCKokkos : public PairReaxC {
typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread;
typedef typename tdual_ffloat_2d_n7::t_host t_host_ffloat_2d_n7;
typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist;
typename AT::t_int_1d_randomread d_numneigh;
typename AT::t_int_1d d_bo_first, d_bo_num, d_bo_list, d_hb_first, d_hb_num, d_hb_list;

8
src/KOKKOS/pair_sw_kokkos.cpp
View File

@ -88,12 +88,12 @@ void PairSWKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.d_view;
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.d_view;
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
@ -171,8 +171,6 @@ void PairSWKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev_all.v[5];
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
@ -183,6 +181,8 @@ void PairSWKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;
}

18
src/KOKKOS/pair_sw_kokkos.h
View File

@ -118,23 +118,23 @@ class PairSWKokkos : public PairSW {
void threebodyj(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT *, F_FLOAT *,
F_FLOAT *) const;
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_tagint_1d tag;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename AT::t_x_array_randomread x;
typename AT::t_f_array f;
typename AT::t_tagint_1d tag;
typename AT::t_int_1d_randomread type;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::t_virial_array d_vatom;
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 ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist;
typename AT::t_int_1d_randomread d_numneigh;
//NeighListKokkos<DeviceType> k_list;
int neighflag,newton_pair;

26
src/KOKKOS/pair_table_kokkos.cpp
View File

@ -12,7 +12,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Paul Crozier (SNL)
Contributing author: Christian Trott (SNL)
------------------------------------------------------------------------- */
#include <mpi.h>
@ -89,6 +89,19 @@ void PairTableKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
//k_cutsq.template sync<DeviceType>();
//k_params.template sync<DeviceType>();
@ -165,7 +178,18 @@ void PairTableKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
virial[5] += ev.v[5];
}
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
}
template<class DeviceType>

48
src/KOKKOS/pair_table_kokkos.h
View File

@ -44,6 +44,7 @@ class PairTableKokkos : public PairTable {
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2};
enum {COUL_FLAG=0};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
PairTableKokkos(class LAMMPS *);
virtual ~PairTableKokkos();
@ -62,27 +63,27 @@ class PairTableKokkos : public PairTable {
protected:
/*struct TableDeviceConst {
typename ArrayTypes<DeviceType>::t_ffloat_2d_randomread cutsq;
typename ArrayTypes<DeviceType>::t_int_2d_randomread tabindex;
typename ArrayTypes<DeviceType>::t_int_1d_randomread nshiftbits,nmask;
typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread innersq,invdelta,deltasq6;
typename ArrayTypes<DeviceType>::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2;
typename AT::t_ffloat_2d_randomread cutsq;
typename AT::t_int_2d_randomread tabindex;
typename AT::t_int_1d_randomread nshiftbits,nmask;
typename AT::t_ffloat_1d_randomread innersq,invdelta,deltasq6;
typename AT::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2;
};*/
//Its faster not to use texture fetch if the number of tables is less than 32!
struct TableDeviceConst {
typename ArrayTypes<DeviceType>::t_ffloat_2d cutsq;
typename ArrayTypes<DeviceType>::t_int_2d tabindex;
typename ArrayTypes<DeviceType>::t_int_1d nshiftbits,nmask;
typename ArrayTypes<DeviceType>::t_ffloat_1d innersq,invdelta,deltasq6;
typename ArrayTypes<DeviceType>::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2;
typename AT::t_ffloat_2d cutsq;
typename AT::t_int_2d tabindex;
typename AT::t_int_1d nshiftbits,nmask;
typename AT::t_ffloat_1d innersq,invdelta,deltasq6;
typename AT::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2;
};
struct TableDevice {
typename ArrayTypes<DeviceType>::t_ffloat_2d cutsq;
typename ArrayTypes<DeviceType>::t_int_2d tabindex;
typename ArrayTypes<DeviceType>::t_int_1d nshiftbits,nmask;
typename ArrayTypes<DeviceType>::t_ffloat_1d innersq,invdelta,deltasq6;
typename ArrayTypes<DeviceType>::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2;
typename AT::t_ffloat_2d cutsq;
typename AT::t_int_2d tabindex;
typename AT::t_int_1d nshiftbits,nmask;
typename AT::t_ffloat_1d innersq,invdelta,deltasq6;
typename AT::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2;
};
struct TableHost {
@ -99,17 +100,20 @@ class PairTableKokkos : public PairTable {
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename AT::t_ffloat_2d d_cutsq;
virtual void allocate();
void compute_table(Table *);
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array_const c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
typename AT::t_x_array_randomread x;
typename AT::t_x_array_const c_x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
protected:
int nlocal,nall,eflag,vflag,neighflag,newton_pair;

8
src/KOKKOS/pair_tersoff_kokkos.cpp
View File

@ -172,12 +172,12 @@ void PairTersoffKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.d_view;
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.d_view;
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
@ -254,8 +254,6 @@ void PairTersoffKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev_all.v[5];
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
@ -266,6 +264,8 @@ void PairTersoffKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;
}

10
src/KOKKOS/pair_tersoff_kokkos.h
View File

@ -197,16 +197,16 @@ class PairTersoffKokkos : public PairTersoff {
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::t_virial_array d_vatom;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
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;
typedef typename tdual_ffloat_2d_n7::t_host t_host_ffloat_2d_n7;
typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist;
typename AT::t_int_1d_randomread d_numneigh;
//NeighListKokkos<DeviceType> k_list;
int neighflag,newton_pair;

8
src/KOKKOS/pair_tersoff_mod_kokkos.cpp
View File

@ -172,12 +172,12 @@ void PairTersoffMODKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.d_view;
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.d_view;
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
@ -254,8 +254,6 @@ void PairTersoffMODKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev_all.v[5];
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
@ -266,6 +264,8 @@ void PairTersoffMODKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;
}

10
src/KOKKOS/pair_tersoff_mod_kokkos.h
View File

@ -197,16 +197,16 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::t_virial_array d_vatom;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
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;
typedef typename tdual_ffloat_2d_n7::t_host t_host_ffloat_2d_n7;
typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist;
typename AT::t_int_1d_randomread d_numneigh;
//NeighListKokkos<DeviceType> k_list;
int neighflag,newton_pair;

8
src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
View File

@ -186,12 +186,12 @@ void PairTersoffZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.d_view;
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.d_view;
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
@ -268,8 +268,6 @@ void PairTersoffZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev_all.v[5];
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
@ -280,6 +278,8 @@ void PairTersoffZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;
}

4
src/KOKKOS/pair_tersoff_zbl_kokkos.h
View File

@ -202,8 +202,8 @@ class PairTersoffZBLKokkos : public PairTersoffZBL {
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::t_virial_array d_vatom;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
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;

11
src/KOKKOS/pair_vashishta_kokkos.cpp
View File

@ -12,8 +12,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Stan Moore (SNL)
Anders Hafreager (UiO), andershaf@gmail.com
Contributing author: Anders Hafreager (UiO), andershaf@gmail.com
------------------------------------------------------------------------- */
#include <math.h>
@ -88,12 +87,12 @@ void PairVashishtaKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.d_view;
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.d_view;
d_vatom = k_vatom.view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
@ -182,8 +181,6 @@ void PairVashishtaKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
virial[5] += ev_all.v[5];
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
@ -194,6 +191,8 @@ void PairVashishtaKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
k_vatom.template sync<LMPHostType>();
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
copymode = 0;
}

18
src/KOKKOS/pair_vashishta_kokkos.h
View File

@ -118,23 +118,23 @@ class PairVashishtaKokkos : public PairVashishta {
void threebodyj(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT *, F_FLOAT *,
F_FLOAT *) const;
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_tagint_1d tag;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename AT::t_x_array_randomread x;
typename AT::t_f_array f;
typename AT::t_tagint_1d tag;
typename AT::t_int_1d_randomread type;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::t_virial_array d_vatom;
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 ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist;
typename AT::t_int_1d_randomread d_numneigh;
//NeighListKokkos<DeviceType> k_list;
int neighflag,newton_pair;