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Fix GPU tag issues in other Kokkos styles

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This commit is contained in:
Stan Moore
2022-11-29 10:25:43 -07:00
committed by Axel Kohlmeyer
parent 8e889dfa7c
commit 254c052ecc
28 changed files with 5 additions and 27 deletions
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2
src/KOKKOS/fix_neigh_history_kokkos.cpp
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@ -20,6 +20,7 @@
#include "modify.h"
#include "neigh_list_kokkos.h"
#include "pair_kokkos.h"
#include "atom_masks.h"
using namespace LAMMPS_NS;
@ -170,6 +171,7 @@ template <class DeviceType>
void FixNeighHistoryKokkos<DeviceType>::post_neighbor()
{
tag = atomKK->k_tag.view<DeviceType>();
atomKK->sync(execution_space,TAG_MASK);
k_firstflag.sync<DeviceType>();
k_firstvalue.sync<DeviceType>();

1
src/KOKKOS/pair_adp_kokkos.cpp
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@ -111,7 +111,6 @@ void PairADPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
tag = atomKK->k_tag.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;

1
src/KOKKOS/pair_adp_kokkos.h
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@ -120,7 +120,6 @@ class PairADPKokkos : public PairADP, public KokkosBase
typename AT::t_x_array x;
typename AT::t_f_array f;
typename AT::t_int_1d type;
typename AT::t_tagint_1d tag;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;

1
src/KOKKOS/pair_buck_kokkos.cpp
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@ -101,7 +101,6 @@ void PairBuckKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
c_x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
tag = atomKK->k_tag.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;

1
src/KOKKOS/pair_buck_kokkos.h
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@ -74,7 +74,6 @@ class PairBuckKokkos : public PairBuck {
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;

1
src/KOKKOS/pair_eam_alloy_kokkos.cpp
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@ -110,7 +110,6 @@ void PairEAMAlloyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
tag = atomKK->k_tag.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;

1
src/KOKKOS/pair_eam_alloy_kokkos.h
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@ -119,7 +119,6 @@ class PairEAMAlloyKokkos : public PairEAM, public KokkosBase {
typename AT::t_x_array x;
typename AT::t_f_array f;
typename AT::t_int_1d type;
typename AT::t_tagint_1d tag;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;

1
src/KOKKOS/pair_eam_fs_kokkos.cpp
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@ -110,7 +110,6 @@ void PairEAMFSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
tag = atomKK->k_tag.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;

1
src/KOKKOS/pair_eam_fs_kokkos.h
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@ -119,7 +119,6 @@ class PairEAMFSKokkos : public PairEAM, public KokkosBase {
typename AT::t_x_array x;
typename AT::t_f_array f;
typename AT::t_int_1d type;
typename AT::t_tagint_1d tag;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;

1
src/KOKKOS/pair_eam_kokkos.cpp
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@ -105,7 +105,6 @@ void PairEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
tag = atomKK->k_tag.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;

1
src/KOKKOS/pair_eam_kokkos.h
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@ -115,7 +115,6 @@ class PairEAMKokkos : public PairEAM, public KokkosBase {
typename AT::t_x_array x;
typename AT::t_f_array f;
typename AT::t_int_1d type;
typename AT::t_tagint_1d tag;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;

1
src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
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@ -134,7 +134,6 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
torque = atomKK->k_torque.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
mask = atomKK->k_mask.view<DeviceType>();
tag = atomKK->k_tag.view<DeviceType>();
rmass = atomKK->k_rmass.view<DeviceType>();
radius = atomKK->k_radius.view<DeviceType>();
nlocal = atom->nlocal;

1
src/KOKKOS/pair_gran_hooke_history_kokkos.h
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@ -86,7 +86,6 @@ class PairGranHookeHistoryKokkos : public PairGranHookeHistory {
DAT::tdual_virial_array k_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
typename AT::t_tagint_1d tag;
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist;

1
src/KOKKOS/pair_lj_class2_kokkos.cpp
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@ -102,7 +102,6 @@ void PairLJClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
c_x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
tag = atomKK->k_tag.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;

1
src/KOKKOS/pair_lj_class2_kokkos.h
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@ -80,7 +80,6 @@ class PairLJClass2Kokkos : public PairLJClass2 {
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;

1
src/KOKKOS/pair_lj_cut_kokkos.cpp
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@ -97,7 +97,6 @@ void PairLJCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
c_x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
tag = atomKK->k_tag.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;

1
src/KOKKOS/pair_lj_cut_kokkos.h
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@ -80,7 +80,6 @@ class PairLJCutKokkos : public PairLJCut {
DAT::tdual_virial_array k_vatom;
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];

1
src/KOKKOS/pair_lj_expand_kokkos.cpp
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@ -101,7 +101,6 @@ void PairLJExpandKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
c_x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
tag = atomKK->k_tag.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;

1
src/KOKKOS/pair_lj_expand_kokkos.h
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@ -80,7 +80,6 @@ class PairLJExpandKokkos : public PairLJExpand {
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;

1
src/KOKKOS/pair_lj_sdk_kokkos.cpp
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@ -101,7 +101,6 @@ void PairLJSDKKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
c_x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
tag = atomKK->k_tag.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;

1
src/KOKKOS/pair_lj_sdk_kokkos.h
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@ -77,7 +77,6 @@ class PairLJSDKKokkos : public PairLJSDK {
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;

1
src/KOKKOS/pair_morse_kokkos.cpp
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@ -104,7 +104,6 @@ void PairMorseKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
c_x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
tag = atomKK->k_tag.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;

1
src/KOKKOS/pair_morse_kokkos.h
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@ -80,7 +80,6 @@ class PairMorseKokkos : public PairMorse {
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;
int newton_pair;
double special_lj[4];

2
src/KOKKOS/pair_tersoff_kokkos.cpp
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@ -60,7 +60,7 @@ PairTersoffKokkos<DeviceType>::PairTersoffKokkos(LAMMPS *lmp) : PairTersoff(lmp)
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
}

2
src/KOKKOS/pair_tersoff_mod_kokkos.cpp
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@ -50,7 +50,7 @@ PairTersoffMODKokkos<DeviceType>::PairTersoffMODKokkos(LAMMPS *lmp) : PairTersof
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
}

2
src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
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@ -52,7 +52,7 @@ PairTersoffZBLKokkos<DeviceType>::PairTersoffZBLKokkos(LAMMPS *lmp) : PairTersof
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
if (strcmp(update->unit_style,"metal") == 0) {

1
src/KOKKOS/pair_yukawa_kokkos.cpp
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@ -176,7 +176,6 @@ void PairYukawaKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
c_x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
tag = atomKK->k_tag.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;

1
src/KOKKOS/pair_yukawa_kokkos.h
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@ -83,7 +83,6 @@ class PairYukawaKokkos : public PairYukawa {
DAT::tdual_virial_array k_vatom;
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];