diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index 6d063793e01407f7fb07b8577d0f67677fcb30dc..221a5e738a18dfb57e9fa47ceb60248fa642f7fd 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -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++];
}
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index 21170730773a82c15adff3a8d5a92cf7d4066fc5..0a03cf9f6a55032fdc57abc138f8961c87840d40 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -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++];
}
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index d42ec04834ac7f3e50a9cd967dcdf708654b2eb4..f7bbb4dad590ef15bd5f37d96edb0639f9784bf0 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -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++];
}
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 4669dd8d7c8902975337c6978b98dc7565e92942..b7b5cbac7d32070e145b1778b648e787585caead 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -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++];
}
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index 7c1ebeed3a1ca6be2666a57642924c6f7f111363..731168b6eacd2760f1cb6bb46ecde7c6147fb733 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -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++];
}
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index 7217ad49cbc4559e0cb1f591590a22a5d88c3bc3..b4370e239d03e7eadc9598e6fc6e7dc82d5050a5 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -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++];
}
diff --git a/src/KOKKOS/comm_tiled_kokkos.cpp b/src/KOKKOS/comm_tiled_kokkos.cpp
index f3ea9d7abf3580fce09fbc9bd6ad79f77b9e3d38..adcc634aa1d766858c62e85a9ec6f7557d37da6c 100644
--- a/src/KOKKOS/comm_tiled_kokkos.cpp
+++ b/src/KOKKOS/comm_tiled_kokkos.cpp
@@ -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);
-}
\ No newline at end of file
+ return CommTiled::exchange_variable(n,inbuf,outbuf);
+}
diff --git a/src/KOKKOS/compute_temp_kokkos.h b/src/KOKKOS/compute_temp_kokkos.h
index 2bb0f9cbb2ce11a63fa6f154fbce30446ba12019..a01bb42f8c3472d8254cb0ecd0e10bcd68461ceb 100644
--- a/src/KOKKOS/compute_temp_kokkos.h
+++ b/src/KOKKOS/compute_temp_kokkos.h
@@ -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;
diff --git a/src/KOKKOS/fix_setforce_kokkos.h b/src/KOKKOS/fix_setforce_kokkos.h
index ccf3863900955f6b35ca8f6a7fa31c3557772296..dffa22c93a4d9f82b5bd646ab03a2adf6cc3ba8f 100644
--- a/src/KOKKOS/fix_setforce_kokkos.h
+++ b/src/KOKKOS/fix_setforce_kokkos.h
@@ -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;
diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.h b/src/KOKKOS/pair_buck_coul_cut_kokkos.h
index 89730e32e0e7158a66450f2a027119ebef496c1b..8bccabf8defc3c9f4e7da6450ddd4d33f13449f8 100644
--- a/src/KOKKOS/pair_buck_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.h b/src/KOKKOS/pair_buck_coul_long_kokkos.h
index 04586bd1a3e3e38f7af3880391c4d2dba1cd42ec..c4af7e19f33b482bddf76b7346c1b4652a133c5e 100644
--- a/src/KOKKOS/pair_buck_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_buck_coul_long_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h
index e95fa903fe31e2443f4ea5102c816146c26dc3d6..6b6e6f793e77c666ae664beb2d5c2719af2cd31f 100644
--- a/src/KOKKOS/pair_buck_kokkos.h
+++ b/src/KOKKOS/pair_buck_kokkos.h
@@ -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;
diff --git a/src/KOKKOS/pair_coul_cut_kokkos.h b/src/KOKKOS/pair_coul_cut_kokkos.h
index 754706ef4d321390449c65d337a3597c482d5f69..2049385c3f60d930d552f51e86406c105718df6e 100644
--- a/src/KOKKOS/pair_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_coul_cut_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_coul_debye_kokkos.h b/src/KOKKOS/pair_coul_debye_kokkos.h
index 4007108588c2fba27319337d310771d9d6c863cc..1f6d222e043e0daf2623fce3f5b7e838dcc32430 100644
--- a/src/KOKKOS/pair_coul_debye_kokkos.h
+++ b/src/KOKKOS/pair_coul_debye_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_coul_long_kokkos.h b/src/KOKKOS/pair_coul_long_kokkos.h
index af38686d681df0d6e757a6764dad9ce80d7c32d1..19789fbd8685d63c9e0d2f96bbc62e5a7cef2b76 100644
--- a/src/KOKKOS/pair_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_coul_long_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
index 914711a8e5bf77eb35977b9a86ddca754a21afb9..1cf2dfe054bfc47d287ed120b671fff40d8c7aac 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
@@ -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>();
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
index 431aca589f27e4c370302f5fc9788c6e54c13242..3c0b7d46aea065fb877723ed04f3e4ef9fb7e05e 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
index 4af6a896d0eeccc68eee9c70c6cf46613c0bff29..a4d0316ca75c9507a38e0caa1b359193199c4df0 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
@@ -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>();
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
index 9dc7914d3d46bb7abee024c893fd4e4beba39a2a..202cda68b31d4fc3dd90f75de2cab0dfcffbfafd 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
index 5efba2742dd0ea9a79b7348cb671f79926e9cff6..5b1176278ab1b74206d1d93c3d3f7c88707976d3 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
@@ -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>();
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
index 8f50722e01864ccd61d93698bec7a7fc410bd96e..fcdab7ddb626971587f47cafae79214ca6563cdf 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
index 96507a599e9cce306f414cc2008945f076934134..0e33958a22d1433a45087ef56834789ae59480ea 100644
--- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
@@ -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>();
diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
index a1d8a8bded613e5c0efd610b182ddb649b6fc1ca..1ea5bc69bf4c9032af67573b80d6a980891f7750 100644
--- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
index 2d1abc9cd31d2afaae8558e01588cab4f80e04d9..00becd0ec6ce265e43ebafc53d254f0a241cf5be 100644
--- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
@@ -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>();
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
index 72b0b8609eddf9e891f12921f6761ef73fbec178..0b1b2dc90b64cc18164eb1d4e4ccfab50773fb48 100644
--- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp
index b5c4c19b8eea774219b7b6dd9505d6cb8e536bdd..9f9e3c72a54507a62fbde740e514b03d3d8d4bce 100644
--- a/src/KOKKOS/pair_lj_class2_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp
@@ -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>();
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.h b/src/KOKKOS/pair_lj_class2_kokkos.h
index e8ac07da807bc5c57bef8ee3b65047e0f0089859..73865928f5bc25e69e14f355acf1a8af5df4cd4b 100644
--- a/src/KOKKOS/pair_lj_class2_kokkos.h
+++ b/src/KOKKOS/pair_lj_class2_kokkos.h
@@ -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;
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
index e68ec5579cac7fcd7363e914b8cb9a36378c8715..f1a79505219b9f922ee988de3969cf929f5ef136 100644
--- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
@@ -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>();
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
index 20b2de2b8e1b7e628f2c97e563cbcad96b8ad22e..36f31d176c0365640c0bddd31f25a180c51ac8ba 100644
--- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
index f4011b6f5c178acae7dcaa6f4366df97e9b3207f..3eb793c52a7c1eba70079cc4987e61a47e4db0c9 100644
--- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
@@ -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>();
diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
index 7d4527cb7ff3097dfbe7e4df2c7d9aead54b15fc..9e1e30abaddf6f43ad575921228c9d8e61ac9918 100644
--- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
index 13c930a15b1f5fa4b630ac03ae5821530d1cc2e1..6507bb0272bf725e83b42b98a80f73abde3d6dd3 100644
--- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
@@ -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>();
diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
index dad5fd0b988c7753224f81c69cbfc1a1607c925a..b1f578ec0bf109d1b4fc435410d574b3cdd1ebd3 100644
--- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
index 42319cfa995c6ba586af0a0109b70a3be83ae1ac..11095bf4dea49d7bfbaf7bd82b10b10642b9d211 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
@@ -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>();
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
index ed35c6d471afdee9b71bcced2612a31e75985b45..5bdaaf96ca60f625ee93e4ae1531c2e98dc61e65 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp
index 5f2805622a44bff88314080bf620be9b8a3c0034..066961cc89420e846ed84bc3228d82060c4bfae5 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp
@@ -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>();
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_kokkos.h
index b779874fe87f7882bb497d5b19c02a214d2d9d71..81c25c20d8fa0f793afd409e864cb22ab49838a4 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_kokkos.h
@@ -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;
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp
index 3ed03f0d0b97c4acb58d5653a923ea2d687390c5..d7daef2a66b4a1753867ed9c9bb223888fb88c78 100644
--- a/src/KOKKOS/pair_lj_expand_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp
@@ -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>();
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.h b/src/KOKKOS/pair_lj_expand_kokkos.h
index 339950a6b252c9952a0ce15a48e677f202ecb4d4..125c63852745bacf7c7e09b817d7eef4baffcc2f 100644
--- a/src/KOKKOS/pair_lj_expand_kokkos.h
+++ b/src/KOKKOS/pair_lj_expand_kokkos.h
@@ -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;
diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
index 943cf988c90341a52a804547d9796136e3034491..499a826676b06137ec5630c0f218d786d3d2b77f 100644
--- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
@@ -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>();
diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
index 492ef0c369f4a0c675badb1c05909e535b1b0db7..8b10eb71a36f6dee7a3dbca271bee661244db386 100644
--- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
+++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
index bb4dcb39bf0f1bc03dc85d98eb3ce251c6343c1b..a72fb7dbf9af7621499240def3e33b85ed666a57 100644
--- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
@@ -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>();
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_kokkos.h
index bfe752e93fce1138725d9b0233f801fd81c035e1..4c03bf6e9b99a7646fe52da06bef5472a5f14bd1 100644
--- a/src/KOKKOS/pair_lj_gromacs_kokkos.h
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.h
@@ -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];
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
index 46715e6fa3606bd738980618a9f371df7a446b09..1acf35f18d7a0d6813fcf532fce08866eb9f6a95 100644
--- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
@@ -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>();
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.h b/src/KOKKOS/pair_lj_sdk_kokkos.h
index 03ca361c1bfec33109e893def868dd3c2ac24b1b..0b9056a23ec026ba6acb12e8303cf312d2d83804 100644
--- a/src/KOKKOS/pair_lj_sdk_kokkos.h
+++ b/src/KOKKOS/pair_lj_sdk_kokkos.h
@@ -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;
diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h
index 4d3a9ec10686d70db3b5dd0e9e6cc8b072fe6dfb..e768c971640b6171cdd27856568e8d9592618414 100644
--- a/src/KOKKOS/pair_table_kokkos.h
+++ b/src/KOKKOS/pair_table_kokkos.h
@@ -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>
diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp
index 40e54df33b803b14c5748144cbdaa3b18af6dbe0..66faa956c69afd14f303a7325b33c053c5bb2605 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_kokkos.cpp
@@ -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;
diff --git a/src/KOKKOS/pair_tersoff_kokkos.h b/src/KOKKOS/pair_tersoff_kokkos.h
index 7490d3f45ae6b5bdc07a6ae70b035a5a1a0d69d9..9a3c1526044596d8adf0a164059463dde7ab81d4 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.h
+++ b/src/KOKKOS/pair_tersoff_kokkos.h
@@ -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.
diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
index dd6adb128c116e1d79f964cf69137ea9e00ef50a..d89b4111102ff36037814b47ede7ff3bf366ca48 100644
--- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
@@ -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");
}
}
diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.h b/src/KOKKOS/pair_tersoff_mod_kokkos.h
index 5a26fa1557309bd070856a62b9270c62f859460e..38320ca1be3b9c71ebadb245f60dafd84e305340 100644
--- a/src/KOKKOS/pair_tersoff_mod_kokkos.h
+++ b/src/KOKKOS/pair_tersoff_mod_kokkos.h
@@ -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.
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
index 40145dbec0080ed057104855c62a8ed23c575535..04195d4e45e4b6cd0eac1a9b4c16615bab2c64d2 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
@@ -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;
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.h b/src/KOKKOS/pair_tersoff_zbl_kokkos.h
index 136366d3fa3ec9ca503067e916e4dafb87120e25..31c5912ff677c69d90f22aa14248672d128e6131 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.h
+++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.h
@@ -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.
diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp
index 68cc7e49c21651b227b8419feb5ced6f1a45433c..6734d7fdd127ae87e9b0108519d81bf8ef1dfb10 100644
--- a/src/KOKKOS/region_block_kokkos.cpp
+++ b/src/KOKKOS/region_block_kokkos.cpp
@@ -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);
}
/* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h
index 19b3204973bb31ba4e9a22e4848ecbe7f903e4ef..f570e3ed33b54cdb7f0be078e94d33b7fb3a5f38 100644
--- a/src/KOKKOS/region_block_kokkos.h
+++ b/src/KOKKOS/region_block_kokkos.h
@@ -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