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

no need for atom types in coul/wolf/kk and coul/dsf/kk pair styles

Browse Source
This commit is contained in:
Axel Kohlmeyer
2015-12-12 00:33:46 -05:00
parent 6c5580af02
commit 9b01eec436
4 changed files with 2 additions and 10 deletions
Download Patch File Download Diff File Expand all files Collapse all files

5
src/KOKKOS/pair_coul_dsf_kokkos.cpp
View File

@ -103,7 +103,6 @@ void PairCoulDSFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
q = atomKK->k_q.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;
@ -250,7 +249,6 @@ void PairCoulDSFKokkos<DeviceType>::operator()(TagPairCoulDSFKernelA<NEIGHFLAG,N
const X_FLOAT ytmp = x(i,1);
const X_FLOAT ztmp = x(i,2);
const F_FLOAT qtmp = q[i];
const int itype = type(i);
if (eflag) {
const F_FLOAT e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e;
@ -275,7 +273,6 @@ void PairCoulDSFKokkos<DeviceType>::operator()(TagPairCoulDSFKernelA<NEIGHFLAG,N
const X_FLOAT delx = xtmp - x(j,0);
const X_FLOAT dely = ytmp - x(j,1);
const X_FLOAT delz = ztmp - x(j,2);
const int jtype = type(j);
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if (rsq < cut_coulsq) {
@ -432,4 +429,4 @@ int PairCoulDSFKokkos<DeviceType>::sbmask(const int& j) const {
template class PairCoulDSFKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class PairCoulDSFKokkos<LMPHostType>;
#endif
#endif

1
src/KOKKOS/pair_coul_dsf_kokkos.h
View File

@ -66,7 +66,6 @@ class PairCoulDSFKokkos : public PairCoulDSF {
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;

5
src/KOKKOS/pair_coul_wolf_kokkos.cpp
View File

@ -104,7 +104,6 @@ void PairCoulWolfKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
q = atomKK->k_q.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;
@ -251,7 +250,6 @@ void PairCoulWolfKokkos<DeviceType>::operator()(TagPairCoulWolfKernelA<NEIGHFLAG
const X_FLOAT ytmp = x(i,1);
const X_FLOAT ztmp = x(i,2);
const F_FLOAT qtmp = q[i];
const int itype = type(i);
if (eflag) {
const F_FLOAT qisq = qtmp*qtmp;
@ -277,7 +275,6 @@ void PairCoulWolfKokkos<DeviceType>::operator()(TagPairCoulWolfKernelA<NEIGHFLAG
const X_FLOAT delx = xtmp - x(j,0);
const X_FLOAT dely = ytmp - x(j,1);
const X_FLOAT delz = ztmp - x(j,2);
const int jtype = type(j);
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if (rsq < cut_coulsq) {
@ -434,4 +431,4 @@ int PairCoulWolfKokkos<DeviceType>::sbmask(const int& j) const {
template class PairCoulWolfKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class PairCoulWolfKokkos<LMPHostType>;
#endif
#endif

1
src/KOKKOS/pair_coul_wolf_kokkos.h
View File

@ -66,7 +66,6 @@ class PairCoulWolfKokkos : public PairCoulWolf {
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;