forked from lijiext/lammps
lots of work towards compiling
This commit is contained in:
Dan Ibanez
parent
fdb6b91e29
commit
5dcbbba4ce
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@ -182,7 +182,7 @@ void PairTableRXKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
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template<class DeviceType>
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template <int NEIGHFLAG, bool STACKPARAMS, int TABSTYLE>
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PairTableRXKokkos<DeviceType>::Functor<NEIGHFLAG,STACKPARAMS,TABSTYLE>::Functor(
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PairTableRXKokkos* c_ptr, NeighListKokkos<device_type>* list_ptr)//:
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PairTableRXKokkos* c_ptr, NeighListKokkos<DeviceType>* list_ptr)//:
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//c(*c_ptr),f(c.f),uCG(c.uCG),uCGnew(c.uCGnew),list(*list_ptr)
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{}
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@ -193,7 +193,7 @@ PairTableRXKokkos<DeviceType>::Functor<NEIGHFLAG,STACKPARAMS,TABSTYLE>::~Functor
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//list.clean_copy();
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}
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KOKKOS_INLINE_FUNCTION static int sbmask(const int& j) const
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KOKKOS_INLINE_FUNCTION static int sbmask(const int& j)
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{
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return j >> SBBITS & 3;
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}
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@ -203,19 +203,19 @@ KOKKOS_INLINE_FUNCTION
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static F_FLOAT
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compute_fpair(F_FLOAT rsq,
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int itype, int jtype,
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PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const,
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typename PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const
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) {
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union_int_float_t rsq_lookup;
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Pair::union_int_float_t rsq_lookup;
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double fpair;
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const int tidx = d_table_const.tabindex(itype,jtype);
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if (TABSTYLE == LOOKUP) {
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if (TABSTYLE == PairTable::LOOKUP) {
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const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
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fpair = d_table_const.f(tidx,itable);
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} else if (TABSTYLE == LINEAR) {
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} else if (TABSTYLE == PairTable::LINEAR) {
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const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
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const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
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fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable);
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} else if (TABSTYLE == SPLINE) {
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} else if (TABSTYLE == PairTable::SPLINE) {
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const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
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const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
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const double a = 1.0 - b;
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@ -238,19 +238,19 @@ static F_FLOAT
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compute_evdwl(
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F_FLOAT rsq,
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int itype, int jtype,
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PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const,
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) const {
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typename PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const
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) {
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double evdwl;
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union_int_float_t rsq_lookup;
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Pair::union_int_float_t rsq_lookup;
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const int tidx = d_table_const.tabindex(itype,jtype);
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if (TABSTYLE == LOOKUP) {
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if (TABSTYLE == PairTable::LOOKUP) {
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const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
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evdwl = d_table_const.e(tidx,itable);
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} else if (TABSTYLE == LINEAR) {
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} else if (TABSTYLE == PairTable::LINEAR) {
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const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
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const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
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evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable);
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} else if (TABSTYLE == SPLINE) {
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} else if (TABSTYLE == PairTable::SPLINE) {
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const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
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const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
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const double a = 1.0 - b;
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@ -273,6 +273,7 @@ void
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ev_tally(
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int vflag_global,
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int nlocal,
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int i, int j,
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EV_FLOAT& ev,
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F_FLOAT epair, F_FLOAT fpair,
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F_FLOAT delx, F_FLOAT dely, F_FLOAT delz)
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@ -294,7 +295,7 @@ ev_tally(
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ev.v[4] += v4;
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ev.v[5] += v5;
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} else {
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if (i < c.nlocal) {
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if (i < nlocal) {
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ev.v[0] += 0.5*v0;
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ev.v[1] += 0.5*v1;
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ev.v[2] += 0.5*v2;
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@ -302,7 +303,7 @@ ev_tally(
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ev.v[4] += 0.5*v4;
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ev.v[5] += 0.5*v5;
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}
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if (j < c.nlocal) {
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if (j < nlocal) {
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ev.v[0] += 0.5*v0;
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ev.v[1] += 0.5*v1;
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ev.v[2] += 0.5*v2;
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@ -321,7 +322,6 @@ ev_tally(
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}
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}
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}
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}
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template <class DeviceType, int NEIGHFLAG, bool STACKPARAMS, int TABSTYLE,
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int EVFLAG, int NEWTON_PAIR>
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@ -330,9 +330,9 @@ static EV_FLOAT
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compute_item(
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int ii,
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int nlocal,
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typename ArrayTypes<DeviceType>::t_in_1d_const d_ilist,
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typename ArrayTypes<Device>::t_neighbors_2d_const d_neighbors,
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typename ArrayTypes<DeviceType>::t_in_1d_const d_numneigh,
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typename ArrayTypes<DeviceType>::t_int_1d_const d_ilist,
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typename ArrayTypes<DeviceType>::t_neighbors_2d_const d_neighbors,
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typename ArrayTypes<DeviceType>::t_int_1d_const d_numneigh,
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typename ArrayTypes<DeviceType>::t_x_array_randomread x,
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typename ArrayTypes<DeviceType>::t_int_1d_randomread type,
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Kokkos::View<double*, DeviceType> mixWtSite1old,
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@ -345,13 +345,13 @@ compute_item(
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Kokkos::View<F_FLOAT*[3],
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typename ArrayTypes<DeviceType>::t_f_array::array_layout,
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DeviceType,
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Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f;
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Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f,
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Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,
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device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCG;
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DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCG,
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Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,
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device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCGnew;
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DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCGnew,
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int isite1, int isite2,
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PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const,
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typename PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const,
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int vflag_global
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) {
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EV_FLOAT ev;
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@ -386,10 +386,10 @@ compute_item(
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auto jtype = type(j);
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if(rsq < (STACKPARAMS ? m_cutsq[itype][jtype] : d_cutsq(itype,jtype))) {
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auto mixWtSite1old_j = mixWtSite1old_(j);
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auto mixWtSite2old_j = mixWtSite2old_(j);
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auto mixWtSite1_j = mixWtSite1_(j);
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auto mixWtSite2_j = mixWtSite2_(j);
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auto mixWtSite1old_j = mixWtSite1old(j);
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auto mixWtSite2old_j = mixWtSite2old(j);
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auto mixWtSite1_j = mixWtSite1(j);
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auto mixWtSite2_j = mixWtSite2(j);
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auto fpair = factor_lj * compute_fpair<DeviceType,TABSTYLE>(
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rsq,itype,jtype,d_table_const);
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@ -437,7 +437,7 @@ compute_item(
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if (EVFLAG) {
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ev_tally<DeviceType,NEIGHFLAG,TABSTYLE,NEWTON_PAIR>(
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vflag_global,nlocal,ev,evdwl,fpair,delx,dely,delz);
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vflag_global,nlocal,i,j,ev,evdwl,fpair,delx,dely,delz);
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}
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}
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}
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@ -459,9 +459,9 @@ static void compute_all_items(
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EV_FLOAT& ev,
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int nlocal,
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int inum,
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typename ArrayTypes<DeviceType>::t_in_1d_const d_ilist,
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typename ArrayTypes<Device>::t_neighbors_2d_const d_neighbors,
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typename ArrayTypes<DeviceType>::t_in_1d_const d_numneigh,
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typename ArrayTypes<DeviceType>::t_int_1d_const d_ilist,
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typename ArrayTypes<DeviceType>::t_neighbors_2d_const d_neighbors,
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typename ArrayTypes<DeviceType>::t_int_1d_const d_numneigh,
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typename ArrayTypes<DeviceType>::t_x_array_randomread x,
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typename ArrayTypes<DeviceType>::t_int_1d_randomread type,
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Kokkos::View<double*, DeviceType> mixWtSite1old,
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@ -474,13 +474,13 @@ static void compute_all_items(
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Kokkos::View<F_FLOAT*[3],
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typename ArrayTypes<DeviceType>::t_f_array::array_layout,
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DeviceType,
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Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f;
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Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f,
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Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,
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device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCG;
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DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCG,
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Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,
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device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCGnew;
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DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCGnew,
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int isite1, int isite2,
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PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const,
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typename PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const,
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int vflag_global) {
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if (eflag || vflag) {
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Kokkos::parallel_reduce(inum,
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@ -517,7 +517,7 @@ static void compute_all_items(
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special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
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d_table_const, vflag_global);
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}
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}, ev);
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});
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}
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}
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@ -558,8 +558,8 @@ void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
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if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
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else atomKK->modified(execution_space,F_MASK);
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auto x = atomKK->k_x.view<DeviceType>();
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auto f = atomKK->k_f.view<DeviceType>();
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x = atomKK->k_x.view<DeviceType>();
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f = atomKK->k_f.view<DeviceType>();
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auto type = atomKK->k_type.view<DeviceType>();
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auto uCG = atomKK->k_uCG.view<DeviceType>();
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auto uCGnew = atomKK->k_uCGnew.view<DeviceType>();
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@ -595,14 +595,14 @@ void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
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eflag, vflag, newton_pair, ev, nlocal,
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l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
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x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
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special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
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special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
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d_table_const, vflag_global);
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} else if (neighflag == HALF) {
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compute_all_items<DeviceType,HALF,false,TABSTYLE>(
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eflag, vflag, newton_pair, ev, nlocal,
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l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
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x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
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special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
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special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
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d_table_const, vflag_global);
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}
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} else {
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@ -611,14 +611,14 @@ void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
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eflag, vflag, newton_pair, ev, nlocal,
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l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
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x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
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special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
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special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
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d_table_const, vflag_global);
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} else if (neighflag == HALF) {
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compute_all_items<DeviceType,HALFT,true,TABSTYLE>(
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compute_all_items<DeviceType,HALF,true,TABSTYLE>(
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eflag, vflag, newton_pair, ev, nlocal,
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l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
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x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
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special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
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special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
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d_table_const, vflag_global);
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}
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}
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@ -1067,7 +1067,7 @@ double PairTableRXKokkos<DeviceType>::single(int i, int j, int itype, int jtype,
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tb->deltasq6;
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fforce = factor_lj * value;
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} else {
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union_int_float_t rsq_lookup;
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Pair::union_int_float_t rsq_lookup;
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rsq_lookup.f = rsq;
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itable = rsq_lookup.i & tb->nmask;
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itable >>= tb->nshiftbits;
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@ -23,6 +23,7 @@ PairStyle(table/rx/kk/host,PairTableRXKokkos<LMPHostType>)
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#define LMP_PAIR_TABLE_RX_KOKKOS_H
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#include "pair_table_kokkos.h"
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#include "kokkos_few.h"
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namespace LAMMPS_NS {
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@ -78,17 +79,15 @@ class PairTableRXKokkos : public PairTable {
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TableDevice* d_table;
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TableHost* h_table;
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F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
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Few<Few<F_FLOAT, MAX_TYPES_STACKPARAMS+1>, MAX_TYPES_STACKPARAMS+1> m_cutsq;
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typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
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virtual void allocate();
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void compute_table(Table *);
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typename ArrayTypes<DeviceType>::t_x_array_const c_x;
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typename ArrayTypes<DeviceType>::t_x_array_randomread x;
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typename ArrayTypes<DeviceType>::t_f_array f;
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typename ArrayTypes<DeviceType>::t_efloat_1d uCG;
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typename ArrayTypes<DeviceType>::t_efloat_1d uCGnew;
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typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
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typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
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@ -211,10 +211,12 @@ class Pair : protected Pointers {
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double tabinner; // inner cutoff for Coulomb table
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double tabinner_disp; // inner cutoff for dispersion table
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public:
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// custom data type for accessing Coulomb tables
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typedef union {int i; float f;} union_int_float_t;
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protected:
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int vflag_fdotr;
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int maxeatom,maxvatom;
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@ -40,9 +40,9 @@ class PairTable : public Pair {
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virtual double single(int, int, int, int, double, double, double, double &);
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void *extract(const char *, int &);
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protected:
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enum{LOOKUP,LINEAR,SPLINE,BITMAP};
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protected:
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int tabstyle,tablength;
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struct Table {
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int ninput,rflag,fpflag,match,ntablebits;
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