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

backport KOKKOS bugfixes from PR #4399

Browse Source
This commit is contained in:
Axel Kohlmeyer
2024-12-10 09:04:17 -05:00
parent e8b9611bd6
commit 74f05273e7
8 changed files with 66 additions and 61 deletions
Download Patch File Download Diff File Expand all files Collapse all files

23
src/KOKKOS/fix_langevin_kokkos.cpp
View File

@ -60,11 +60,13 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
// optional args
for (int i = 1; i <= ntypes; i++) ratio[i] = 1.0;
k_ratio.template modify<LMPHostType>();
k_ratio.modify_host();
if (gjfflag) {
grow_arrays(atomKK->nmax);
atom->add_callback(Atom::GROW);
k_franprev.sync_host();
k_lv.sync_host();
// initialize franprev to zero
for (int i = 0; i < atomKK->nlocal; i++) {
franprev[i][0] = 0.0;
@ -74,8 +76,8 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
lv[i][1] = 0.0;
lv[i][2] = 0.0;
}
k_franprev.template modify<LMPHostType>();
k_lv.template modify<LMPHostType>();
k_franprev.modify_host();
k_lv.modify_host();
}
if (zeroflag) {
k_fsumall = tdual_double_1d_3n("langevin:fsumall");
@ -118,8 +120,8 @@ void FixLangevinKokkos<DeviceType>::init()
error->warning(FLERR,"Fix langevin gjf + kokkos is not implemented with random gaussians");
// prefactors are modified in the init
k_gfactor1.template modify<LMPHostType>();
k_gfactor2.template modify<LMPHostType>();
k_gfactor1.modify_host();
k_gfactor2.modify_host();
}
/* ---------------------------------------------------------------------- */
@ -550,7 +552,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int /*vflag*/)
h_fsumall(0) = fsumall[0]/count;
h_fsumall(1) = fsumall[1]/count;
h_fsumall(2) = fsumall[2]/count;
k_fsumall.template modify<LMPHostType>();
k_fsumall.modify_host();
k_fsumall.template sync<DeviceType>();
// set total force zero in parallel on the device
FixLangevinKokkosZeroForceFunctor<DeviceType> zero_functor(this);
@ -740,7 +742,7 @@ void FixLangevinKokkos<DeviceType>::reset_dt()
force->ftm2v;
h_gfactor2[i] *= 1.0/sqrt(h_ratio[i]);
}
k_gfactor2.template modify<LMPHostType>();
k_gfactor2.modify_host();
}
}
@ -891,6 +893,9 @@ void FixLangevinKokkos<DeviceType>::end_of_step_rmass_item(int i) const
template<class DeviceType>
void FixLangevinKokkos<DeviceType>::copy_arrays(int i, int j, int /*delflag*/)
{
k_franprev.sync_host();
k_lv.sync_host();
h_franprev(j,0) = h_franprev(i,0);
h_franprev(j,1) = h_franprev(i,1);
h_franprev(j,2) = h_franprev(i,2);
@ -898,8 +903,8 @@ void FixLangevinKokkos<DeviceType>::copy_arrays(int i, int j, int /*delflag*/)
h_lv(j,1) = h_lv(i,1);
h_lv(j,2) = h_lv(i,2);
k_franprev.template modify<LMPHostType>();
k_lv.template modify<LMPHostType>();
k_franprev.modify_host();
k_lv.modify_host();
}

4
src/KOKKOS/fix_rx_kokkos.cpp
View File

@ -1859,7 +1859,7 @@ void FixRxKokkos<DeviceType>::computeLocalTemperature()
// loop over neighbors of my atoms
#if 0
Kokkos::parallel_for ( inum,
Kokkos::parallel_for ( Kokkos::RangePolicy<DeviceType>(0,inum),
LAMMPS_LAMBDA(const int ii)
{
// Create an atomic view of sumWeights and dpdThetaLocal. Only needed
@ -1939,7 +1939,7 @@ void FixRxKokkos<DeviceType>::computeLocalTemperature()
// self-interaction for local temperature
#if 0
Kokkos::parallel_for ( nlocal,
Kokkos::parallel_for ( Kokkos::RangePolicy<DeviceType>(0,nlocal),
LAMMPS_LAMBDA(const int i)
{
double wij = 0.0;

2
src/KOKKOS/fix_spring_self_kokkos.cpp
View File

@ -120,7 +120,7 @@ void FixSpringSelfKokkos<DeviceType>::post_force(int /*vflag*/)
auto l_yflag = yflag;
auto l_zflag = zflag;
Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(const int& i, double& espring_kk) {
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,nlocal), LAMMPS_LAMBDA(const int& i, double& espring_kk) {
if (l_mask[i] & l_groupbit) {
Few<double,3> x_i;
x_i[0] = l_x(i,0);

8
src/KOKKOS/mliap_data_kokkos.cpp
View File

@ -145,13 +145,13 @@ void MLIAPDataKokkos<DeviceType>::generate_neighdata(class NeighList *list_in, i
auto type = atomKK->k_type.view<DeviceType>();
auto map=k_pairmliap->k_map.template view<DeviceType>();
Kokkos::parallel_scan(natomneigh, KOKKOS_LAMBDA (int ii, int &update, const bool final) {
Kokkos::parallel_scan(Kokkos::RangePolicy<DeviceType>(0,natomneigh), KOKKOS_LAMBDA (int ii, int &update, const bool final) {
if (final)
d_ij(ii) = update;
update += d_numneighs(ii);
});
Kokkos::parallel_for(natomneigh, KOKKOS_LAMBDA (int ii) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,natomneigh), KOKKOS_LAMBDA (int ii) {
int ij = d_ij(ii);
const int i = d_ilist[ii];
const double xtmp = x(i, 0);
@ -183,7 +183,7 @@ void MLIAPDataKokkos<DeviceType>::generate_neighdata(class NeighList *list_in, i
d_ielems[ii] = ielem;
});
Kokkos::parallel_for(nmax, KOKKOS_LAMBDA (int i) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nmax), KOKKOS_LAMBDA (int i) {
const int itype = type(i);
d_elems(i) = map(itype);
});
@ -225,7 +225,7 @@ void MLIAPDataKokkos<DeviceType>::grow_neigharrays() {
auto d_cutsq=k_pairmliap->k_cutsq.template view<DeviceType>();
auto h_cutsq=k_pairmliap->k_cutsq.template view<LMPHostType>();
auto d_numneighs = k_numneighs.template view<DeviceType>();
Kokkos::parallel_reduce(natomneigh, KOKKOS_LAMBDA (int ii, int &contrib) {
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,natomneigh), KOKKOS_LAMBDA (int ii, int &contrib) {
const int i = d_ilist[ii];
int count=0;
const double xtmp = x(i, 0);

4
src/KOKKOS/mliap_descriptor_so3_kokkos.cpp
View File

@ -75,7 +75,7 @@ void MLIAPDescriptorSO3Kokkos<DeviceType>::compute_forces(class MLIAPData *data_
Kokkos::View<double[6], DeviceType> virial("virial");
data->k_pairmliap->k_vatom.template modify<LMPHostType>();
data->k_pairmliap->k_vatom.template sync<DeviceType>();
Kokkos::parallel_for(data->nlistatoms, KOKKOS_LAMBDA(int ii) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,data->nlistatoms), KOKKOS_LAMBDA(int ii) {
double fij[3];
const int i = d_iatoms(ii);
@ -187,7 +187,7 @@ void MLIAPDescriptorSO3Kokkos<DeviceType>::compute_force_gradients(class MLIAPDa
auto yoffset = data->yoffset, zoffset = data->zoffset, gamma_nnz = data->gamma_nnz;
Kokkos::parallel_for (data->nlistatoms, KOKKOS_LAMBDA (int ii) {
Kokkos::parallel_for (Kokkos::RangePolicy<DeviceType>(0,data->nlistatoms), KOKKOS_LAMBDA (int ii) {
const int i = d_iatoms(ii);
// ensure rij, inside, wj, and rcutij are of size jnum

2
src/KOKKOS/pair_meam_kokkos.cpp
View File

@ -147,7 +147,7 @@ void PairMEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
auto l_numneigh_half = d_numneigh_half;
auto l_offset = d_offset;
Kokkos::parallel_scan(inum_half, LAMMPS_LAMBDA(int ii, int &m_fill, bool final) {
Kokkos::parallel_scan(Kokkos::RangePolicy<DeviceType>(0,inum_half), LAMMPS_LAMBDA(int ii, int &m_fill, bool final) {
int i = l_ilist_half[ii];
m_fill += l_numneigh_half[i];
if (final)

2
src/KOKKOS/pair_mliap_kokkos.cpp
View File

@ -302,7 +302,7 @@ void PairMLIAPKokkos<DeviceType>::e_tally(MLIAPData* data)
auto d_iatoms = k_data->k_iatoms.template view<DeviceType>();
auto d_eatoms = k_data->k_eatoms.template view<DeviceType>();
auto d_eatom = k_eatom.template view<DeviceType>();
Kokkos::parallel_for(data->nlistatoms, KOKKOS_LAMBDA (int ii) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,data->nlistatoms), KOKKOS_LAMBDA (int ii) {
d_eatom(d_iatoms(ii)) = d_eatoms(ii);
});
k_eatom.modify<DeviceType>();

82
src/KOKKOS/pair_pod_kokkos.cpp
View File

@ -532,7 +532,7 @@ int PairPODKokkos<DeviceType>::NeighborCount(t_pod_1i l_numij, double l_rcutsq,
auto l_neighbors = d_neighbors;
// compute number of pairs for each atom i
Kokkos::parallel_for("NeighborCount", Kokkos::TeamPolicy<>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type& team) {
Kokkos::parallel_for("NeighborCount", typename Kokkos::TeamPolicy<DeviceType>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team) {
int i = team.league_rank();
int gi = l_ilist(gi1 + i);
double xi0 = l_x(gi, 0);
@ -555,7 +555,7 @@ int PairPODKokkos<DeviceType>::NeighborCount(t_pod_1i l_numij, double l_rcutsq,
});
// accumalative sum
Kokkos::parallel_scan("InclusivePrefixSum", Ni + 1, KOKKOS_LAMBDA(int i, int& update, const bool final) {
Kokkos::parallel_scan("InclusivePrefixSum", Kokkos::RangePolicy<DeviceType>(0,Ni + 1), KOKKOS_LAMBDA(int i, int& update, const bool final) {
if (i > 0) {
update += l_numij(i);
if (final) {
@ -582,7 +582,7 @@ void PairPODKokkos<DeviceType>::NeighborList(t_pod_1d l_rij, t_pod_1i l_numij,
auto l_map = d_map;
auto l_type = type;
Kokkos::parallel_for("NeighborList", Kokkos::TeamPolicy<>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type& team) {
Kokkos::parallel_for("NeighborList", typename Kokkos::TeamPolicy<DeviceType>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team) {
int i = team.league_rank();
int gi = l_ilist(gi1 + i);
double xi0 = l_x(gi, 0);
@ -622,7 +622,7 @@ void PairPODKokkos<DeviceType>::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod
t_pod_1d l_rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree,
int l_inversedegree, int l_nbesselpars, int Nij)
{
Kokkos::parallel_for("ComputeRadialBasis", Nij, KOKKOS_LAMBDA(int n) {
Kokkos::parallel_for("ComputeRadialBasis", Kokkos::RangePolicy<DeviceType>(0,Nij), KOKKOS_LAMBDA(int n) {
double xij1 = l_rij(0+3*n);
double xij2 = l_rij(1+3*n);
double xij3 = l_rij(2+3*n);
@ -722,7 +722,7 @@ void PairPODKokkos<DeviceType>::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod
template<class DeviceType>
void PairPODKokkos<DeviceType>::matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2)
{
Kokkos::parallel_for("MatrixMultiply", r1 * c2, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("MatrixMultiply", Kokkos::RangePolicy<DeviceType>(0,r1 * c2), KOKKOS_LAMBDA(int idx) {
int j = idx / r1; // Calculate column index
int i = idx % r1; // Calculate row index
double sum = 0.0;
@ -737,7 +737,7 @@ template<class DeviceType>
void PairPODKokkos<DeviceType>::angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz,
t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N)
{
Kokkos::parallel_for("AngularBasis", N, KOKKOS_LAMBDA(int j) {
Kokkos::parallel_for("AngularBasis", Kokkos::RangePolicy<DeviceType>(0,N), KOKKOS_LAMBDA(int j) {
double x = l_rij(j*3 + 0);
double y = l_rij(j*3 + 1);
double z = l_rij(j*3 + 2);
@ -817,7 +817,7 @@ void PairPODKokkos<DeviceType>::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf
{
int totalIterations = l_nrbf3 * l_K3 * Ni;
if (l_nelements==1) {
Kokkos::parallel_for("RadialAngularSum", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("RadialAngularSum", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int k = idx % l_K3;
int temp = idx / l_K3;
int m = temp % l_nrbf3;
@ -835,7 +835,7 @@ void PairPODKokkos<DeviceType>::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf
});
}
else {
Kokkos::parallel_for("RadialAngularSum", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("RadialAngularSum", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int k = idx % l_K3;
int temp = idx / l_K3;
int m = temp % l_nrbf3;
@ -863,7 +863,7 @@ void PairPODKokkos<DeviceType>::twobodydesc(t_pod_1d d2, t_pod_1d l_rbf, t_pod_
int l_nrbf2, const int Ni, const int Nij)
{
int totalIterations = l_nrbf2 * Nij;
Kokkos::parallel_for("twobodydesc", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("twobodydesc", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int n = idx / l_nrbf2; // pair index
int m = idx % l_nrbf2; // rbd index
int i2 = n + Nij * m; // Index of the radial basis function for atom n and RBF m
@ -876,7 +876,7 @@ void PairPODKokkos<DeviceType>::twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod
t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij)
{
int totalIterations = l_nrbf2 * Nij;
Kokkos::parallel_for("twobody_forces", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("twobody_forces", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int n = idx / l_nrbf2; // pair index
int m = idx % l_nrbf2; // rbd index
int i2 = n + Nij * m; // Index of the radial basis function for atom n and RBF m
@ -893,7 +893,7 @@ void PairPODKokkos<DeviceType>::threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_po
int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni)
{
int totalIterations = l_nrbf3 * Ni;
Kokkos::parallel_for("ThreeBodyDesc", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("ThreeBodyDesc", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int m = idx % l_nrbf3;
int i = idx / l_nrbf3;
int nmi = l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3*i;
@ -925,7 +925,7 @@ void PairPODKokkos<DeviceType>::threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_p
{
int totalIterations = l_nrbf3 * Nij;
if (l_nelements==1) {
Kokkos::parallel_for("threebody_forces1", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("threebody_forces1", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int j = idx / l_nrbf3; // Calculate j using integer division
int m = idx % l_nrbf3; // Calculate m using modulo operation
int idxR = j + Nij * m; // Pre-compute the index for rbf
@ -961,7 +961,7 @@ void PairPODKokkos<DeviceType>::threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_p
}
else {
int N3 = Ni * l_nabf3 * l_nrbf3;
Kokkos::parallel_for("threebody_forces2", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("threebody_forces2", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int j = idx / l_nrbf3; // Derive the original j value
int m = idx % l_nrbf3; // Derive the original m value
int i2 = l_tj(j) - 1;
@ -1007,7 +1007,7 @@ void PairPODKokkos<DeviceType>::threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3,
{
int totalIterations = l_nrbf3 * Ni;
if (l_nelements==1) {
Kokkos::parallel_for("threebody_forcecoeff1", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("threebody_forcecoeff1", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int i = idx / l_nrbf3; // Calculate j using integer division
int m = idx % l_nrbf3; // Calculate m using modulo operation
for (int p = 0; p < l_nabf3; p++) {
@ -1024,7 +1024,7 @@ void PairPODKokkos<DeviceType>::threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3,
}
else {
int N3 = Ni * l_nabf3 * l_nrbf3;
Kokkos::parallel_for("threebody_forcecoeff2", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("threebody_forcecoeff2", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int i = idx / l_nrbf3; // Derive the original j value
int m = idx % l_nrbf3; // Derive the original m value
for (int p = 0; p < l_nabf3; p++) {
@ -1054,7 +1054,7 @@ void PairPODKokkos<DeviceType>::fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_po
t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni)
{
int totalIterations = l_nrbf4 * Ni;
Kokkos::parallel_for("fourbodydesc", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("fourbodydesc", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int m = idx % l_nrbf4;
int i = idx / l_nrbf4;
int idxU = l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i;
@ -1092,7 +1092,7 @@ void PairPODKokkos<DeviceType>::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po
{
int totalIterations = l_nrbf4 * Nij;
if (l_nelements==1) {
Kokkos::parallel_for("fourbody_forces1", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("fourbody_forces1", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int j = idx / l_nrbf4; // Derive the original j value
int m = idx % l_nrbf4; // Derive the original m value
int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j);
@ -1151,7 +1151,7 @@ void PairPODKokkos<DeviceType>::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po
}
else {
int N3 = Ni * l_nabf4 * l_nrbf4;
Kokkos::parallel_for("fourbody_forces2", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("fourbody_forces2", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int j = idx / l_nrbf4; // Derive the original j value
int m = idx % l_nrbf4; // Derive the original m value
int idxM = j + Nij * m;
@ -1241,7 +1241,7 @@ void PairPODKokkos<DeviceType>::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4,
{
int totalIterations = l_nrbf4 * Ni;
if (l_nelements==1) {
Kokkos::parallel_for("fourbody_forcecoeff1", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("fourbody_forcecoeff1", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int i = idx / l_nrbf4; // Derive the original j value
int m = idx % l_nrbf4; // Derive the original m value
int idxU = l_K3 * m + l_K3*l_nrbf3*i;
@ -1268,7 +1268,7 @@ void PairPODKokkos<DeviceType>::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4,
}
else {
int N3 = Ni * l_nabf4 * l_nrbf4;
Kokkos::parallel_for("fourbody_forcecoeff2", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("fourbody_forcecoeff2", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int i = idx / l_nrbf4; // Derive the original j value
int m = idx % l_nrbf4; // Derive the original m value
for (int p = 0; p < l_nabf4; p++) {
@ -1311,7 +1311,7 @@ void PairPODKokkos<DeviceType>::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoe
t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_K3, int Nij)
{
int totalIterations = l_nrbf3 * Nij;
Kokkos::parallel_for("allbody_forces", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("allbody_forces", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int j = idx / l_nrbf3; // Calculate j using integer division
int m = idx % l_nrbf3; // Calculate m using modulo operation
int i2 = l_tj(j) - 1;
@ -1346,7 +1346,7 @@ template<class DeviceType>
void PairPODKokkos<DeviceType>::crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni)
{
int totalIterations = n12 * Ni;
Kokkos::parallel_for("crossdesc", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("crossdesc", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int n = idx % Ni;
int i = idx / Ni;
@ -1359,7 +1359,7 @@ void PairPODKokkos<DeviceType>::crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2,
t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni)
{
int totalIterations = n12 * Ni;
Kokkos::parallel_for("crossdesc_reduction", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("crossdesc_reduction", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int n = idx % Ni; // Ni
int m = idx / Ni; // n12
int k1 = ind1(m); // dd1
@ -1375,7 +1375,7 @@ void PairPODKokkos<DeviceType>::crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2,
template<class DeviceType>
void PairPODKokkos<DeviceType>::set_array_to_zero(t_pod_1d a, int N)
{
Kokkos::parallel_for("initialize_array", N, KOKKOS_LAMBDA(int i) {
Kokkos::parallel_for("initialize_array", Kokkos::RangePolicy<DeviceType>(0,N), KOKKOS_LAMBDA(int i) {
a(i) = 0.0;
});
}
@ -1480,7 +1480,7 @@ void PairPODKokkos<DeviceType>::blockatom_base_coefficients(t_pod_1d ei, t_pod_1
int nDes = Mdesc;
int nCoeff = nCoeffPerElement;
Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) {
Kokkos::parallel_for("atomic_energies", Kokkos::RangePolicy<DeviceType>(0,Ni), KOKKOS_LAMBDA(int n) {
int nc = nCoeff*(tyai[n]-1);
ei[n] = cefs[0 + nc];
for (int m=0; m<nDes; m++)
@ -1488,7 +1488,7 @@ void PairPODKokkos<DeviceType>::blockatom_base_coefficients(t_pod_1d ei, t_pod_1
});
int totalIterations = Ni*nDes;
Kokkos::parallel_for("base_coefficients", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("base_coefficients", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int n = idx % Ni;
int m = idx / Ni;
int nc = nCoeff*(tyai[n]-1);
@ -1516,7 +1516,7 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
int nCoeff = nCoeffPerElement;
int totalIterations = Ni*nCom;
Kokkos::parallel_for("pca", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("pca", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int i = idx % Ni;
int k = idx / Ni;
double sum = 0.0;
@ -1528,7 +1528,7 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
});
totalIterations = Ni*nCls;
Kokkos::parallel_for("inverse_square_distances", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("inverse_square_distances", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int i = idx % Ni;
int j = idx / Ni;
int typei = tyai[i]-1;
@ -1541,14 +1541,14 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
D[i + Ni*j] = 1.0 / sum;
});
Kokkos::parallel_for("Probabilities", Ni, KOKKOS_LAMBDA(int i) {
Kokkos::parallel_for("Probabilities", Kokkos::RangePolicy<DeviceType>(0,Ni), KOKKOS_LAMBDA(int i) {
double sum = 0;
for (int j = 0; j < nCls; j++) sum += D[i + Ni*j];
sumD[i] = sum;
for (int j = 0; j < nCls; j++) P[i + Ni*j] = D[i + Ni*j]/sum;
});
Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) {
Kokkos::parallel_for("atomic_energies", Kokkos::RangePolicy<DeviceType>(0,Ni), KOKKOS_LAMBDA(int n) {
int nc = nCoeff*(tyai[n]-1);
ei[n] = cefs[0 + nc];
for (int k = 0; k<nCls; k++)
@ -1556,7 +1556,7 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
ei[n] += cefs[1 + m + nDes*k + nc]*B[n + Ni*m]*P[n + Ni*k];
});
Kokkos::parallel_for("env_coefficients", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("env_coefficients", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int n = idx % Ni;
int k = idx / Ni;
int nc = nCoeff*(tyai[n]-1);
@ -1567,7 +1567,7 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
});
totalIterations = Ni*nDes;
Kokkos::parallel_for("base_coefficients", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("base_coefficients", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int n = idx % Ni;
int m = idx / Ni;
int nc = nCoeff*(tyai[n]-1);
@ -1577,7 +1577,7 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
cb[n + Ni*m] = sum;
});
Kokkos::parallel_for("base_env_coefficients", totalIterations, KOKKOS_LAMBDA(int idx) {
Kokkos::parallel_for("base_env_coefficients", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
int i = idx % Ni;
int m = idx / Ni;
int typei = tyai[i]-1;
@ -1670,7 +1670,7 @@ template<class DeviceType>
void PairPODKokkos<DeviceType>::tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij)
{
auto l_f = f;
Kokkos::parallel_for("TallyForce", Nij, KOKKOS_LAMBDA(int n) {
Kokkos::parallel_for("TallyForce", Kokkos::RangePolicy<DeviceType>(0,Nij), KOKKOS_LAMBDA(int n) {
int im = l_ai(n);
int jm = l_aj(n);
int n3 = 3*n;
@ -1694,7 +1694,7 @@ void PairPODKokkos<DeviceType>::tallyenergy(t_pod_1d l_ei, int istart, int Ni)
// For global energy tally
if (eflag_global) {
double local_eng_vdwl = 0.0;
Kokkos::parallel_reduce("GlobalEnergyTally", Ni, KOKKOS_LAMBDA(int k, E_FLOAT& update) {
Kokkos::parallel_reduce("GlobalEnergyTally", Kokkos::RangePolicy<DeviceType>(0,Ni), KOKKOS_LAMBDA(int k, E_FLOAT& update) {
update += l_ei(k);
}, local_eng_vdwl);
@ -1704,7 +1704,7 @@ void PairPODKokkos<DeviceType>::tallyenergy(t_pod_1d l_ei, int istart, int Ni)
// For per-atom energy tally
if (eflag_atom) {
Kokkos::parallel_for("PerAtomEnergyTally", Ni, KOKKOS_LAMBDA(int k) {
Kokkos::parallel_for("PerAtomEnergyTally", Kokkos::RangePolicy<DeviceType>(0,Ni), KOKKOS_LAMBDA(int k) {
l_eatom(istart + k) += l_ei(k);
});
}
@ -1718,7 +1718,7 @@ void PairPODKokkos<DeviceType>::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_po
if (vflag_global) {
for (int j=0; j<3; j++) {
F_FLOAT sum = 0.0;
Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) {
Kokkos::parallel_reduce("GlobalStressTally", Kokkos::RangePolicy<DeviceType>(0,Nij), KOKKOS_LAMBDA(int k, F_FLOAT& update) {
int k3 = 3*k;
update += l_rij(j + k3) * l_fij(j + k3);
}, sum);
@ -1726,21 +1726,21 @@ void PairPODKokkos<DeviceType>::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_po
}
F_FLOAT sum = 0.0;
Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) {
Kokkos::parallel_reduce("GlobalStressTally", Kokkos::RangePolicy<DeviceType>(0,Nij), KOKKOS_LAMBDA(int k, F_FLOAT& update) {
int k3 = 3*k;
update += l_rij(k3) * l_fij(1 + k3);
}, sum);
virial[3] -= sum;
sum = 0.0;
Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) {
Kokkos::parallel_reduce("GlobalStressTally", Kokkos::RangePolicy<DeviceType>(0,Nij), KOKKOS_LAMBDA(int k, F_FLOAT& update) {
int k3 = 3*k;
update += l_rij(k3) * l_fij(2 + k3);
}, sum);
virial[4] -= sum;
sum = 0.0;
Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) {
Kokkos::parallel_reduce("GlobalStressTally", Kokkos::RangePolicy<DeviceType>(0,Nij), KOKKOS_LAMBDA(int k, F_FLOAT& update) {
int k3 = 3*k;
update += l_rij(1+k3) * l_fij(2+k3);
}, sum);
@ -1748,7 +1748,7 @@ void PairPODKokkos<DeviceType>::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_po
}
if (vflag_atom) {
Kokkos::parallel_for("PerAtomStressTally", Nij, KOKKOS_LAMBDA(int k) {
Kokkos::parallel_for("PerAtomStressTally", Kokkos::RangePolicy<DeviceType>(0,Nij), KOKKOS_LAMBDA(int k) {
int i = l_ai(k);
int j = l_aj(k);
int k3 = 3*k;