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Reorder LAMMPS neighbors #44

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49 changes: 48 additions & 1 deletion src/KOKKOS/pair_gran_hooke_thickness_kokkos.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -24,6 +24,7 @@
#include "modify.h"
#include "fix_neigh_history_kokkos.h"
#include "update.h"
#include <algorithm>

using namespace LAMMPS_NS;

Expand Down Expand Up @@ -104,6 +105,12 @@ void PairGranHookeThicknessKokkos<DeviceType>::init_style()

/* ---------------------------------------------------------------------- */

#ifdef SORT_CONTACT_FORCE_ORDER
bool compareiReorder(const iReorderStruct &a, const iReorderStruct &b) {
return a.tag < b.tag;
}
#endif

template<class DeviceType>
void PairGranHookeThicknessKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
{
Expand Down Expand Up @@ -155,6 +162,14 @@ void PairGranHookeThicknessKokkos<DeviceType>::compute(int eflag_in, int vflag_i
d_neighbors = k_list->d_neighbors;
d_ilist = k_list->d_ilist;

#ifdef SORT_CONTACT_FORCE_ORDER
for (int ii = 0 ; ii < inum ; ii++) {
const int i = d_ilist[ii];
iReorder.push_back({ii, (int) tag(i)});
} // ii
std::sort(iReorder.begin(), iReorder.end(), compareiReorder);
#endif

EV_FLOAT ev;

if (lmp->kokkos->neighflag == HALF) {
Expand Down Expand Up @@ -214,6 +229,17 @@ void PairGranHookeThicknessKokkos<DeviceType>::compute(int eflag_in, int vflag_i
copymode = 0;
}

#ifdef SORT_CONTACT_FORCE_ORDER
struct jReorderStruct {
int index;
int tag;
};

bool comparejReorder(const jReorderStruct &a, const jReorderStruct &b) {
return a.tag < b.tag;
};
#endif

template<class DeviceType>
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
KOKKOS_INLINE_FUNCTION
Expand All @@ -223,15 +249,30 @@ void PairGranHookeThicknessKokkos<DeviceType>::operator()(TagPairGranHookeThickn
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_torque = torque;

#ifdef SORT_CONTACT_FORCE_ORDER
const int iii = iReorder[ii].index;
const int i = d_ilist[iii];
#else
const int i = d_ilist[ii];
#endif
const X_FLOAT xtmp = x(i,0);
const X_FLOAT ytmp = x(i,1);
const X_FLOAT ztmp = x(i,2);
const LMP_FLOAT irad = radius(i);
const LMP_FLOAT imass = rmass(i);
const int jnum = d_numneigh(i);
//printf("gran hooke thickness %d, %f %f %f %f \n", i, imass, irad, mean_thickness(i));


#ifdef SORT_CONTACT_FORCE_ORDER
std::vector<jReorderStruct> jReorder;
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors(i,jj);
j &= NEIGHMASK;
jReorder.push_back({jj, (int) tag(j)});
}
std::sort(jReorder.begin(), jReorder.end(), comparejReorder);
#endif

F_FLOAT fx_i = 0.0;
F_FLOAT fy_i = 0.0;
F_FLOAT fz_i = 0.0;
Expand All @@ -241,7 +282,12 @@ void PairGranHookeThicknessKokkos<DeviceType>::operator()(TagPairGranHookeThickn
F_FLOAT torquez_i = 0.0;

for (int jj = 0; jj < jnum; jj++) {
#ifdef SORT_CONTACT_FORCE_ORDER
int jjj = jReorder[jj].index;
int j = d_neighbors(i,jjj);
#else
int j = d_neighbors(i,jj);
#endif
j &= NEIGHMASK;

const X_FLOAT delx = xtmp - x(j,0);
Expand Down Expand Up @@ -340,6 +386,7 @@ void PairGranHookeThicknessKokkos<DeviceType>::operator()(TagPairGranHookeThickn
ev_tally_xyz_atom<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, fx_i, fy_i, fz_i, delx, dely, delz);
if (EVFLAG == 1)
ev_tally_xyz<NEWTON_PAIR>(ev, i, j, fx_i, fy_i, fz_i, delx, dely, delz);

}
}

Expand Down
15 changes: 14 additions & 1 deletion src/KOKKOS/pair_gran_hooke_thickness_kokkos.h
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Original file line number Diff line number Diff line change
Expand Up @@ -22,12 +22,21 @@ PairStyle(gran/hooke/thickness/kk/host,PairGranHookeThicknessKokkos<LMPHostType>
#ifndef LMP_PAIR_GRAN_HOOKE_THICKNESS_KOKKOS_H
#define LMP_PAIR_GRAN_HOOKE_THICKNESS_KOKKOS_H

#define SORT_CONTACT_FORCE_ORDER

#include "pair_gran_hooke_thickness.h"
#include "pair_kokkos.h"
#include "kokkos_type.h"

namespace LAMMPS_NS {

#ifdef SORT_CONTACT_FORCE_ORDER
struct iReorderStruct {
int index;
int tag;
};
#endif

template <class DeviceType>
class FixNeighHistoryKokkos;

Expand Down Expand Up @@ -63,7 +72,11 @@ class PairGranHookeThicknessKokkos : public PairGranHookeThickness {
void ev_tally_xyz_atom(EV_FLOAT &ev, int i, int j,
F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const;


#ifdef SORT_CONTACT_FORCE_ORDER
std::vector<iReorderStruct> iReorder;
#endif

protected:
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
Expand Down