ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge pull request #313 from stanmoore1/kokkos_bugfixes

Browse Source 
Kokkos bugfixes
This commit is contained in:
sjplimp
2017-01-06 10:00:33 -07:00
committed by GitHub
parent 41a6a3076e 4cfe122ac6
commit 5656e90b78
54 changed files with 105 additions and 88 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
src/KOKKOS/atom_vec_angle_kokkos.cpp
View File

@ -1593,7 +1593,7 @@ int AtomVecAngleKokkos::unpack_restart(double *buf)
double **extra = atom->extra;
if (atom->nextra_store) {
int size = static_cast<int> (ubuf(buf[m++]).i) - m;
int size = static_cast<int> (buf[0]) - m;
for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
}

2
src/KOKKOS/atom_vec_atomic_kokkos.cpp
View File

@ -1232,7 +1232,7 @@ int AtomVecAtomicKokkos::unpack_restart(double *buf)
double **extra = atom->extra;
if (atom->nextra_store) {
int size = static_cast<int> (ubuf(buf[m++]).i) - m;
int size = static_cast<int> (buf[0]) - m;
for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
}

2
src/KOKKOS/atom_vec_bond_kokkos.cpp
View File

@ -1460,7 +1460,7 @@ int AtomVecBondKokkos::unpack_restart(double *buf)
double **extra = atom->extra;
if (atom->nextra_store) {
int size = static_cast<int> (ubuf(buf[m++]).i) - m;
int size = static_cast<int> (buf[0]) - m;
for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
}

2
src/KOKKOS/atom_vec_charge_kokkos.cpp
View File

@ -1314,7 +1314,7 @@ int AtomVecChargeKokkos::unpack_restart(double *buf)
double **extra = atom->extra;
if (atom->nextra_store) {
int size = static_cast<int> (ubuf(buf[m++]).i) - m;
int size = static_cast<int> (buf[0]) - m;
for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
}

2
src/KOKKOS/atom_vec_full_kokkos.cpp
View File

@ -1936,7 +1936,7 @@ int AtomVecFullKokkos::unpack_restart(double *buf)
double **extra = atom->extra;
if (atom->nextra_store) {
int size = static_cast<int> (ubuf(buf[m++]).i) - m;
int size = static_cast<int> (buf[0]) - m;
for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
}

2
src/KOKKOS/atom_vec_molecular_kokkos.cpp
View File

@ -1850,7 +1850,7 @@ int AtomVecMolecularKokkos::unpack_restart(double *buf)
double **extra = atom->extra;
if (atom->nextra_store) {
int size = static_cast<int> (ubuf(buf[m++]).i) - m;
int size = static_cast<int> (buf[0]) - m;
for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
}

4
src/KOKKOS/comm_tiled_kokkos.cpp
View File

@ -262,5 +262,5 @@ void CommTiledKokkos::forward_comm_array(int nsize, double **array)
int CommTiledKokkos::exchange_variable(int n, double *inbuf, double *&outbuf)
{
CommTiled::exchange_variable(n,inbuf,outbuf);
}
return CommTiled::exchange_variable(n,inbuf,outbuf);
}

3
src/KOKKOS/compute_temp_kokkos.h
View File

@ -45,14 +45,13 @@ namespace LAMMPS_NS {
}
KOKKOS_INLINE_FUNCTION
volatile s_CTEMP& operator+=(const volatile s_CTEMP &rhs) volatile {
void operator+=(const volatile s_CTEMP &rhs) volatile {
t0 += rhs.t0;
t1 += rhs.t1;
t2 += rhs.t2;
t3 += rhs.t3;
t4 += rhs.t4;
t5 += rhs.t5;
return *this;
}
};
typedef s_CTEMP CTEMP;

3
src/KOKKOS/fix_setforce_kokkos.h
View File

@ -43,11 +43,10 @@ struct s_double_3 {
}
KOKKOS_INLINE_FUNCTION
volatile s_double_3& operator+=(const volatile s_double_3 &rhs) volatile {
void operator+=(const volatile s_double_3 &rhs) volatile {
d0 += rhs.d0;
d1 += rhs.d1;
d2 += rhs.d2;
return *this;
}
};
typedef s_double_3 double_3;

2
src/KOKKOS/pair_buck_coul_cut_kokkos.h
View File

@ -75,7 +75,7 @@ class PairBuckCoulCutKokkos : public PairBuckCoulCut {
Kokkos::DualView<params_buck_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_buck_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_buck_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

2
src/KOKKOS/pair_buck_coul_long_kokkos.h
View File

@ -76,7 +76,7 @@ class PairBuckCoulLongKokkos : public PairBuckCoulLong {
Kokkos::DualView<params_buck_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_buck_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_buck_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

2
src/KOKKOS/pair_buck_kokkos.h
View File

@ -68,7 +68,7 @@ class PairBuckKokkos : public PairBuck {
Kokkos::DualView<params_buck**,Kokkos::LayoutRight,DeviceType> k_params;
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 15 atom types
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;

2
src/KOKKOS/pair_coul_cut_kokkos.h
View File

@ -81,7 +81,7 @@ class PairCoulCutKokkos : public PairCoulCut {
Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

2
src/KOKKOS/pair_coul_debye_kokkos.h
View File

@ -79,7 +79,7 @@ class PairCoulDebyeKokkos : public PairCoulDebye {
Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

2
src/KOKKOS/pair_coul_long_kokkos.h
View File

@ -80,7 +80,7 @@ class PairCoulLongKokkos : public PairCoulLong {
Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

9
src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
View File

@ -490,14 +490,11 @@ double PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::init_one(int i, int j)
m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.h_view(j,i) = k_cutsq.h_view(i,j);
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_cut_ljsq.h_view(i,j) = cut_ljsqm;
k_cut_ljsq.h_view(j,i) = k_cut_ljsq.h_view(i,j);
k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm;
k_cut_ljsq.template modify<LMPHostType>();
k_cut_coulsq.h_view(i,j) = cut_coulsqm;
k_cut_coulsq.h_view(j,i) = k_cut_coulsq.h_view(i,j);
k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm;
k_cut_coulsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();

2
src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
View File

@ -76,7 +76,7 @@ class PairLJCharmmCoulCharmmImplicitKokkos : public PairLJCharmmCoulCharmmImplic
Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

9
src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
View File

@ -491,14 +491,11 @@ double PairLJCharmmCoulCharmmKokkos<DeviceType>::init_one(int i, int j)
m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.h_view(j,i) = k_cutsq.h_view(i,j);
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_cut_ljsq.h_view(i,j) = cut_ljsqm;
k_cut_ljsq.h_view(j,i) = k_cut_ljsq.h_view(i,j);
k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm;
k_cut_ljsq.template modify<LMPHostType>();
k_cut_coulsq.h_view(i,j) = cut_coulsqm;
k_cut_coulsq.h_view(j,i) = k_cut_coulsq.h_view(i,j);
k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm;
k_cut_coulsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();

2
src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
View File

@ -76,7 +76,7 @@ class PairLJCharmmCoulCharmmKokkos : public PairLJCharmmCoulCharmm {
Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

9
src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
View File

@ -521,14 +521,11 @@ double PairLJCharmmCoulLongKokkos<DeviceType>::init_one(int i, int j)
m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.h_view(j,i) = k_cutsq.h_view(i,j);
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_cut_ljsq.h_view(i,j) = cut_ljsqm;
k_cut_ljsq.h_view(j,i) = k_cut_ljsq.h_view(i,j);
k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm;
k_cut_ljsq.template modify<LMPHostType>();
k_cut_coulsq.h_view(i,j) = cut_coulsqm;
k_cut_coulsq.h_view(j,i) = k_cut_coulsq.h_view(i,j);
k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm;
k_cut_coulsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();

2
src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
View File

@ -75,7 +75,7 @@ class PairLJCharmmCoulLongKokkos : public PairLJCharmmCoulLong {
Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

7
src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
View File

@ -326,11 +326,12 @@ double PairLJClass2CoulCutKokkos<DeviceType>::init_one(int i, int j)
m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsqm;
m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_cut_ljsq.h_view(i,j) = cut_ljsqm;
k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm;
k_cut_ljsq.template modify<LMPHostType>();
k_cut_coulsq.h_view(i,j) = cut_coulsqm;
k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm;
k_cut_coulsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();

2
src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
View File

@ -75,7 +75,7 @@ class PairLJClass2CoulCutKokkos : public PairLJClass2CoulCut {
Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

6
src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
View File

@ -480,11 +480,11 @@ double PairLJClass2CoulLongKokkos<DeviceType>::init_one(int i, int j)
m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_cut_ljsq.h_view(i,j) = cut_ljsqm;
k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm;
k_cut_ljsq.template modify<LMPHostType>();
k_cut_coulsq.h_view(i,j) = cut_coulsqm;
k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm;
k_cut_coulsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();

2
src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
View File

@ -76,7 +76,7 @@ class PairLJClass2CoulLongKokkos : public PairLJClass2CoulLong {
Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

2
src/KOKKOS/pair_lj_class2_kokkos.cpp
View File

@ -258,7 +258,7 @@ double PairLJClass2Kokkos<DeviceType>::init_one(int i, int j)
m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();

2
src/KOKKOS/pair_lj_class2_kokkos.h
View File

@ -75,7 +75,7 @@ class PairLJClass2Kokkos : public PairLJClass2 {
Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
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 15 atom types
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;

7
src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
View File

@ -317,11 +317,12 @@ double PairLJCutCoulCutKokkos<DeviceType>::init_one(int i, int j)
m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsqm;
m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_cut_ljsq.h_view(i,j) = cut_ljsqm;
k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm;
k_cut_ljsq.template modify<LMPHostType>();
k_cut_coulsq.h_view(i,j) = cut_coulsqm;
k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm;
k_cut_coulsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();

2
src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
View File

@ -77,7 +77,7 @@ class PairLJCutCoulCutKokkos : public PairLJCutCoulCut {
Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

7
src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
View File

@ -347,11 +347,12 @@ double PairLJCutCoulDebyeKokkos<DeviceType>::init_one(int i, int j)
m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsqm;
m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_cut_ljsq.h_view(i,j) = cut_ljsqm;
k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm;
k_cut_ljsq.template modify<LMPHostType>();
k_cut_coulsq.h_view(i,j) = cut_coulsqm;
k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm;
k_cut_coulsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();

2
src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
View File

@ -75,7 +75,7 @@ class PairLJCutCoulDebyeKokkos : public PairLJCutCoulDebye {
Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

7
src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
View File

@ -338,11 +338,12 @@ double PairLJCutCoulDSFKokkos<DeviceType>::init_one(int i, int j)
m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsqm;
m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_cut_ljsq.h_view(i,j) = cut_ljsqm;
k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm;
k_cut_ljsq.template modify<LMPHostType>();
k_cut_coulsq.h_view(i,j) = cut_coulsqm;
k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm;
k_cut_coulsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();

2
src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
View File

@ -74,7 +74,7 @@ class PairLJCutCoulDSFKokkos : public PairLJCutCoulDSF {
Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

6
src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
View File

@ -499,11 +499,11 @@ double PairLJCutCoulLongKokkos<DeviceType>::init_one(int i, int j)
m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_cut_ljsq.h_view(i,j) = cut_ljsqm;
k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm;
k_cut_ljsq.template modify<LMPHostType>();
k_cut_coulsq.h_view(i,j) = cut_coulsqm;
k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm;
k_cut_coulsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();

2
src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
View File

@ -76,7 +76,7 @@ class PairLJCutCoulLongKokkos : public PairLJCutCoulLong {
Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

3
src/KOKKOS/pair_lj_cut_kokkos.cpp
View File

@ -276,7 +276,8 @@ double PairLJCutKokkos<DeviceType>::init_one(int i, int j)
m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();

2
src/KOKKOS/pair_lj_cut_kokkos.h
View File

@ -71,7 +71,7 @@ class PairLJCutKokkos : public PairLJCut {
Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
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 15 atom types
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;

3
src/KOKKOS/pair_lj_expand_kokkos.cpp
View File

@ -262,7 +262,8 @@ double PairLJExpandKokkos<DeviceType>::init_one(int i, int j)
m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();

2
src/KOKKOS/pair_lj_expand_kokkos.h
View File

@ -75,7 +75,7 @@ class PairLJExpandKokkos : public PairLJExpand {
Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
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 15 atom types
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;

6
src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
View File

@ -478,11 +478,11 @@ double PairLJGromacsCoulGromacsKokkos<DeviceType>::init_one(int i, int j)
m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_cut_ljsq.h_view(i,j) = cut_ljsqm;
k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm;
k_cut_ljsq.template modify<LMPHostType>();
k_cut_coulsq.h_view(i,j) = cut_coulsqm;
k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm;
k_cut_coulsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();

2
src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
View File

@ -76,7 +76,7 @@ class PairLJGromacsCoulGromacsKokkos : public PairLJGromacsCoulGromacs {
Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj_coul**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

4
src/KOKKOS/pair_lj_gromacs_kokkos.cpp
View File

@ -314,9 +314,9 @@ double PairLJGromacsKokkos<DeviceType>::init_one(int i, int j)
m_cut_inner_sq[j][i] = m_cut_inner_sq[i][j] = cut_inner_sqm;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_cut_inner_sq.h_view(i,j) = cut_inner_sqm;
k_cut_inner_sq.h_view(i,j) = k_cut_inner_sq.h_view(j,i) = cut_inner_sqm;
k_cut_inner_sq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();

2
src/KOKKOS/pair_lj_gromacs_kokkos.h
View File

@ -79,7 +79,7 @@ class PairLJGromacsKokkos : public PairLJGromacs {
Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

3
src/KOKKOS/pair_lj_sdk_kokkos.cpp
View File

@ -290,7 +290,8 @@ double PairLJSDKKokkos<DeviceType>::init_one(int i, int j)
m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
}
k_cutsq.h_view(i,j) = cutone*cutone;
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cutsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();

2
src/KOKKOS/pair_lj_sdk_kokkos.h
View File

@ -72,7 +72,7 @@ class PairLJSDKKokkos : public PairLJSDK {
Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
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 15 atom types
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;

2
src/KOKKOS/pair_table_kokkos.h
View File

@ -31,7 +31,7 @@ namespace LAMMPS_NS {
template<class Device,int TABSTYLE>
struct S_TableCompute {
enum {TabStyle = TABSTYLE};
static constexpr int TabStyle = TABSTYLE;
};
template <class DeviceType, int NEIGHFLAG, int TABSTYLE>

3
src/KOKKOS/pair_tersoff_kokkos.cpp
View File

@ -99,6 +99,9 @@ void PairTersoffKokkos<DeviceType>::init_style()
neighbor->requests[irequest]->
kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
if (neighflag == FULL)
error->all(FLERR,"Cannot (yet) use full neighbor list style with tersoff/kk");
if (neighflag == FULL || neighflag == HALF || neighflag == HALFTHREAD) {
//if (neighflag == FULL || neighflag == HALFTHREAD) {
neighbor->requests[irequest]->full = 1;

6
src/KOKKOS/pair_tersoff_kokkos.h
View File

@ -186,7 +186,7 @@ class PairTersoffKokkos : public PairTersoff {
Kokkos::DualView<params_ters***,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_ters***,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um paramskk;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
//params_ters m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
int inum;
@ -225,6 +225,10 @@ class PairTersoffKokkos : public PairTersoff {
/* ERROR/WARNING messages:
E: Cannot (yet) use full neighbor list style with tersoff/kk
Self-explanatory.
E: Cannot use chosen neighbor list style with tersoff/kk
Self-explanatory.

5
src/KOKKOS/pair_tersoff_mod_kokkos.cpp
View File

@ -99,6 +99,9 @@ void PairTersoffMODKokkos<DeviceType>::init_style()
neighbor->requests[irequest]->
kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
if (neighflag == FULL)
error->all(FLERR,"Cannot (yet) use full neighbor list style with tersoff/mod/kk");
if (neighflag == FULL || neighflag == HALF || neighflag == HALFTHREAD) {
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
@ -107,7 +110,7 @@ void PairTersoffMODKokkos<DeviceType>::init_style()
else
neighbor->requests[irequest]->ghost = 0;
} else {
error->all(FLERR,"Cannot use chosen neighbor list style with tersoff/kk");
error->all(FLERR,"Cannot use chosen neighbor list style with tersoff/mod/kk");
}
}

8
src/KOKKOS/pair_tersoff_mod_kokkos.h
View File

@ -186,7 +186,7 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
Kokkos::DualView<params_ters***,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_ters***,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um paramskk;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
//params_ters m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
int inum;
@ -225,7 +225,11 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
/* ERROR/WARNING messages:
E: Cannot use chosen neighbor list style with tersoff/kk
E: Cannot (yet) use full neighbor list style with tersoff/mod/kk
Self-explanatory.
E: Cannot use chosen neighbor list style with tersoff/mod/kk
Self-explanatory.

3
src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
View File

@ -110,6 +110,9 @@ void PairTersoffZBLKokkos<DeviceType>::init_style()
neighbor->requests[irequest]->
kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
if (neighflag == FULL)
error->all(FLERR,"Cannot (yet) use full neighbor list style with tersoff/zbl/kk");
if (neighflag == FULL || neighflag == HALF || neighflag == HALFTHREAD) {
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;

6
src/KOKKOS/pair_tersoff_zbl_kokkos.h
View File

@ -191,7 +191,7 @@ class PairTersoffZBLKokkos : public PairTersoffZBL {
Kokkos::DualView<params_ters***,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_ters***,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um paramskk;
// hardwired to space for 15 atom types
// hardwired to space for 12 atom types
//params_ters m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
int inum;
@ -239,6 +239,10 @@ E: Pair tersoff/zbl/kk requires metal or real units
This is a current restriction of this pair potential.
E: Cannot (yet) use full neighbor list style with tersoff/zbl/kk
Self-explanatory.
E: Cannot use chosen neighbor list style with tersoff/zbl/kk
Self-explanatory.

6
src/KOKKOS/region_block_kokkos.cpp
View File

@ -46,7 +46,7 @@ RegBlockKokkos<DeviceType>::~RegBlockKokkos()
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
int RegBlockKokkos<DeviceType>::inside(double x, double y, double z) const
int RegBlockKokkos<DeviceType>::k_inside(double x, double y, double z) const
{
if (x >= xlo && x <= xhi && y >= ylo && y <= yhi && z >= zlo && z <= zhi)
return 1;
@ -85,7 +85,7 @@ void RegBlockKokkos<DeviceType>::operator()(TagRegBlockMatchAll, const int &i) c
/* ----------------------------------------------------------------------
determine if point x,y,z is a match to region volume
XOR computes 0 if 2 args are the same, 1 if different
note that inside() returns 1 for points on surface of region
note that k_inside() returns 1 for points on surface of region
thus point on surface of exterior region will not match
if region has variable shape, invoke shape_update() once per timestep
if region is dynamic, apply inverse transform to x,y,z
@ -99,7 +99,7 @@ KOKKOS_INLINE_FUNCTION
int RegBlockKokkos<DeviceType>::match(double x, double y, double z) const
{
if (dynamic) inverse_transform(x,y,z);
return !(inside(x,y,z) ^ interior);
return !(k_inside(x,y,z) ^ interior);
}
/* ----------------------------------------------------------------------

2
src/KOKKOS/region_block_kokkos.h
View File

@ -52,7 +52,7 @@ class RegBlockKokkos : public RegBlock {
typename AT::t_int_1d_randomread mask;
KOKKOS_INLINE_FUNCTION
int inside(double, double, double) const;
int k_inside(double, double, double) const;
KOKKOS_INLINE_FUNCTION
int match(double, double, double) const;
KOKKOS_INLINE_FUNCTION