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lots of work towards compiling

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This commit is contained in:
Dan Ibanez
2017-01-11 13:15:01 -07:00
parent fdb6b91e29
commit 5dcbbba4ce
4 changed files with 50 additions and 49 deletions
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88
src/KOKKOS/pair_table_rx_kokkos.cpp
View File

@ -182,7 +182,7 @@ void PairTableRXKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
template<class DeviceType>
template <int NEIGHFLAG, bool STACKPARAMS, int TABSTYLE>
PairTableRXKokkos<DeviceType>::Functor<NEIGHFLAG,STACKPARAMS,TABSTYLE>::Functor(
PairTableRXKokkos* c_ptr, NeighListKokkos<device_type>* list_ptr)//:
PairTableRXKokkos* c_ptr, NeighListKokkos<DeviceType>* list_ptr)//:
//c(*c_ptr),f(c.f),uCG(c.uCG),uCGnew(c.uCGnew),list(*list_ptr)
{}
@ -193,7 +193,7 @@ PairTableRXKokkos<DeviceType>::Functor<NEIGHFLAG,STACKPARAMS,TABSTYLE>::~Functor
//list.clean_copy();
}
KOKKOS_INLINE_FUNCTION static int sbmask(const int& j) const
KOKKOS_INLINE_FUNCTION static int sbmask(const int& j)
{
return j >> SBBITS & 3;
}
@ -203,19 +203,19 @@ KOKKOS_INLINE_FUNCTION
static F_FLOAT
compute_fpair(F_FLOAT rsq,
int itype, int jtype,
PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const,
typename PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const
) {
union_int_float_t rsq_lookup;
Pair::union_int_float_t rsq_lookup;
double fpair;
const int tidx = d_table_const.tabindex(itype,jtype);
if (TABSTYLE == LOOKUP) {
if (TABSTYLE == PairTable::LOOKUP) {
const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
fpair = d_table_const.f(tidx,itable);
} else if (TABSTYLE == LINEAR) {
} else if (TABSTYLE == PairTable::LINEAR) {
const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable);
} else if (TABSTYLE == SPLINE) {
} else if (TABSTYLE == PairTable::SPLINE) {
const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
const double a = 1.0 - b;
@ -238,19 +238,19 @@ static F_FLOAT
compute_evdwl(
F_FLOAT rsq,
int itype, int jtype,
PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const,
) const {
typename PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const
) {
double evdwl;
union_int_float_t rsq_lookup;
Pair::union_int_float_t rsq_lookup;
const int tidx = d_table_const.tabindex(itype,jtype);
if (TABSTYLE == LOOKUP) {
if (TABSTYLE == PairTable::LOOKUP) {
const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
evdwl = d_table_const.e(tidx,itable);
} else if (TABSTYLE == LINEAR) {
} else if (TABSTYLE == PairTable::LINEAR) {
const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable);
} else if (TABSTYLE == SPLINE) {
} else if (TABSTYLE == PairTable::SPLINE) {
const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
const double a = 1.0 - b;
@ -273,6 +273,7 @@ void
ev_tally(
int vflag_global,
int nlocal,
int i, int j,
EV_FLOAT& ev,
F_FLOAT epair, F_FLOAT fpair,
F_FLOAT delx, F_FLOAT dely, F_FLOAT delz)
@ -294,7 +295,7 @@ ev_tally(
ev.v[4] += v4;
ev.v[5] += v5;
} else {
if (i < c.nlocal) {
if (i < nlocal) {
ev.v[0] += 0.5*v0;
ev.v[1] += 0.5*v1;
ev.v[2] += 0.5*v2;
@ -302,7 +303,7 @@ ev_tally(
ev.v[4] += 0.5*v4;
ev.v[5] += 0.5*v5;
}
if (j < c.nlocal) {
if (j < nlocal) {
ev.v[0] += 0.5*v0;
ev.v[1] += 0.5*v1;
ev.v[2] += 0.5*v2;
@ -321,7 +322,6 @@ ev_tally(
}
}
}
}
template <class DeviceType, int NEIGHFLAG, bool STACKPARAMS, int TABSTYLE,
int EVFLAG, int NEWTON_PAIR>
@ -330,9 +330,9 @@ static EV_FLOAT
compute_item(
int ii,
int nlocal,
typename ArrayTypes<DeviceType>::t_in_1d_const d_ilist,
typename ArrayTypes<Device>::t_neighbors_2d_const d_neighbors,
typename ArrayTypes<DeviceType>::t_in_1d_const d_numneigh,
typename ArrayTypes<DeviceType>::t_int_1d_const d_ilist,
typename ArrayTypes<DeviceType>::t_neighbors_2d_const d_neighbors,
typename ArrayTypes<DeviceType>::t_int_1d_const d_numneigh,
typename ArrayTypes<DeviceType>::t_x_array_randomread x,
typename ArrayTypes<DeviceType>::t_int_1d_randomread type,
Kokkos::View<double*, DeviceType> mixWtSite1old,
@ -345,13 +345,13 @@ compute_item(
Kokkos::View<F_FLOAT*[3],
typename ArrayTypes<DeviceType>::t_f_array::array_layout,
DeviceType,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f;
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f,
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,
device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCG;
DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCG,
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,
device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCGnew;
DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCGnew,
int isite1, int isite2,
PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const,
typename PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const,
int vflag_global
) {
EV_FLOAT ev;
@ -386,10 +386,10 @@ compute_item(
auto jtype = type(j);
if(rsq < (STACKPARAMS ? m_cutsq[itype][jtype] : d_cutsq(itype,jtype))) {
auto mixWtSite1old_j = mixWtSite1old_(j);
auto mixWtSite2old_j = mixWtSite2old_(j);
auto mixWtSite1_j = mixWtSite1_(j);
auto mixWtSite2_j = mixWtSite2_(j);
auto mixWtSite1old_j = mixWtSite1old(j);
auto mixWtSite2old_j = mixWtSite2old(j);
auto mixWtSite1_j = mixWtSite1(j);
auto mixWtSite2_j = mixWtSite2(j);
auto fpair = factor_lj * compute_fpair<DeviceType,TABSTYLE>(
rsq,itype,jtype,d_table_const);
@ -437,7 +437,7 @@ compute_item(
if (EVFLAG) {
ev_tally<DeviceType,NEIGHFLAG,TABSTYLE,NEWTON_PAIR>(
vflag_global,nlocal,ev,evdwl,fpair,delx,dely,delz);
vflag_global,nlocal,i,j,ev,evdwl,fpair,delx,dely,delz);
}
}
}
@ -459,9 +459,9 @@ static void compute_all_items(
EV_FLOAT& ev,
int nlocal,
int inum,
typename ArrayTypes<DeviceType>::t_in_1d_const d_ilist,
typename ArrayTypes<Device>::t_neighbors_2d_const d_neighbors,
typename ArrayTypes<DeviceType>::t_in_1d_const d_numneigh,
typename ArrayTypes<DeviceType>::t_int_1d_const d_ilist,
typename ArrayTypes<DeviceType>::t_neighbors_2d_const d_neighbors,
typename ArrayTypes<DeviceType>::t_int_1d_const d_numneigh,
typename ArrayTypes<DeviceType>::t_x_array_randomread x,
typename ArrayTypes<DeviceType>::t_int_1d_randomread type,
Kokkos::View<double*, DeviceType> mixWtSite1old,
@ -474,13 +474,13 @@ static void compute_all_items(
Kokkos::View<F_FLOAT*[3],
typename ArrayTypes<DeviceType>::t_f_array::array_layout,
DeviceType,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f;
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f,
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,
device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCG;
DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCG,
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,
device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCGnew;
DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCGnew,
int isite1, int isite2,
PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const,
typename PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const,
int vflag_global) {
if (eflag || vflag) {
Kokkos::parallel_reduce(inum,
@ -517,7 +517,7 @@ static void compute_all_items(
special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, vflag_global);
}
}, ev);
});
}
}
@ -558,8 +558,8 @@ void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
else atomKK->modified(execution_space,F_MASK);
auto x = atomKK->k_x.view<DeviceType>();
auto f = atomKK->k_f.view<DeviceType>();
x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
auto type = atomKK->k_type.view<DeviceType>();
auto uCG = atomKK->k_uCG.view<DeviceType>();
auto uCGnew = atomKK->k_uCGnew.view<DeviceType>();
@ -595,14 +595,14 @@ void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
eflag, vflag, newton_pair, ev, nlocal,
l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, vflag_global);
} else if (neighflag == HALF) {
compute_all_items<DeviceType,HALF,false,TABSTYLE>(
eflag, vflag, newton_pair, ev, nlocal,
l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, vflag_global);
}
} else {
@ -611,14 +611,14 @@ void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
eflag, vflag, newton_pair, ev, nlocal,
l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, vflag_global);
} else if (neighflag == HALF) {
compute_all_items<DeviceType,HALFT,true,TABSTYLE>(
compute_all_items<DeviceType,HALF,true,TABSTYLE>(
eflag, vflag, newton_pair, ev, nlocal,
l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, vflag_global);
}
}
@ -1067,7 +1067,7 @@ double PairTableRXKokkos<DeviceType>::single(int i, int j, int itype, int jtype,
tb->deltasq6;
fforce = factor_lj * value;
} else {
union_int_float_t rsq_lookup;
Pair::union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
itable = rsq_lookup.i & tb->nmask;
itable >>= tb->nshiftbits;

7
src/KOKKOS/pair_table_rx_kokkos.h
View File

@ -23,6 +23,7 @@ PairStyle(table/rx/kk/host,PairTableRXKokkos<LMPHostType>)
#define LMP_PAIR_TABLE_RX_KOKKOS_H
#include "pair_table_kokkos.h"
#include "kokkos_few.h"
namespace LAMMPS_NS {
@ -78,17 +79,15 @@ class PairTableRXKokkos : public PairTable {
TableDevice* d_table;
TableHost* h_table;
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
Few<Few<F_FLOAT, MAX_TYPES_STACKPARAMS+1>, MAX_TYPES_STACKPARAMS+1> m_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
virtual void allocate();
void compute_table(Table *);
typename ArrayTypes<DeviceType>::t_x_array_const c_x;
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_efloat_1d uCG;
typename ArrayTypes<DeviceType>::t_efloat_1d uCGnew;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;

2
src/pair.h
View File

@ -211,10 +211,12 @@ class Pair : protected Pointers {
double tabinner; // inner cutoff for Coulomb table
double tabinner_disp; // inner cutoff for dispersion table
public:
// custom data type for accessing Coulomb tables
typedef union {int i; float f;} union_int_float_t;
protected:
int vflag_fdotr;
int maxeatom,maxvatom;

2
src/pair_table.h
View File

@ -40,9 +40,9 @@ class PairTable : public Pair {
virtual double single(int, int, int, int, double, double, double, double &);
void *extract(const char *, int &);
protected:
enum{LOOKUP,LINEAR,SPLINE,BITMAP};
protected:
int tabstyle,tablength;
struct Table {
int ninput,rflag,fpflag,match,ntablebits;