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fix instantiation of compute; now correct pressure on step zero and support for FULL

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This commit is contained in:
cjknight
2023-11-02 15:11:44 -05:00
parent a4b3eea189
commit 8ddceeb7af
2 changed files with 124 additions and 172 deletions
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278
src/USER-SUMAN/pair_brownian_kokkos.cpp
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@ -103,9 +103,7 @@ void PairBrownianKokkos<DeviceType>::init_style()
request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> && request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
!std::is_same_v<DeviceType,LMPDeviceType>); !std::is_same_v<DeviceType,LMPDeviceType>);
request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>); request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
//if (neighflag == FULL) request->enable_full(); if (neighflag == FULL) request->enable_full();
if (neighflag == FULL)
error->all(FLERR,"Must use half neighbor list with brownian/kk");
printf("PairBrownianKokkos::init_style() flagdeform= %i flagwall= %i flaglog= %i R0= %f RT0= %f\n",flagdeform,flagwall,flaglog,R0,RT0); printf("PairBrownianKokkos::init_style() flagdeform= %i flagwall= %i flaglog= %i R0= %f RT0= %f\n",flagdeform,flagwall,flaglog,R0,RT0);
} }
@ -224,92 +222,54 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
EV_FLOAT ev; EV_FLOAT ev;
printf(" -- starting parallel_for() neighflag= %i HALF= %i newton_pair= %i vflag_atom= %i flagfld= %i vflag_global= %i\n", printf(" -- starting parallel_for() neighflag= %i HALF= %i newton_pair= %i vflag_either= %i vflag_atom= %i flagfld= %i vflag_global= %i\n",
neighflag, HALF, force->newton_pair, vflag_atom, flagfld, vflag_global); neighflag, HALF, newton_pair, vflag_either, vflag_atom, flagfld, vflag_global);
if (neighflag == HALF) { if (flagfld) { // FLAGFLD == 1
if (force->newton_pair) { if (vflag_either) { // VFLAG == 1
if (vflag_atom) { if (neighflag == HALF) {
if (flagfld) { if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,1,1> >(0,inum),*this,ev);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,2,1>>(0,inum),*this); else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,1,1> >(0,inum),*this,ev);
} else { } else if (neighflag == HALFTHREAD) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,2,0>>(0,inum),*this); if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,1,1> >(0,inum),*this,ev);
} else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,1,1> >(0,inum),*this,ev);
} else if (vflag_global) { } else if (neighflag == FULL) {
if (flagfld) { if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,1,1,1> >(0,inum),*this,ev);
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,1,1>>(0,inum),*this, ev); else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,0,1,1> >(0,inum),*this,ev);
} else {
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,1,0>>(0,inum),*this, ev);
}
} else {
if (flagfld) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,0,1>>(0,inum),*this);
} else {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,0,0>>(0,inum),*this);
}
} }
} else { } else { // VFLAG==0
if (vflag_atom) { if (neighflag == HALF) {
if (flagfld) { if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,0,1> >(0,inum),*this);
printf("Step 0\n"); else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,0,1> >(0,inum),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,2,1>>(0,inum),*this); } else if (neighflag == HALFTHREAD) {
} else { if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,0,1> >(0,inum),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,2,0>>(0,inum),*this); else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,0,1> >(0,inum),*this);
} } else if (neighflag == FULL) {
} else if (vflag_global) { if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,1,0,1> >(0,inum),*this);
if (flagfld) { else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,0,0,1> >(0,inum),*this);
printf(" -- Step N\n");
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,1,1>>(0,inum),*this, ev);
} else {
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,1,0>>(0,inum),*this, ev);
}
} else {
if (flagfld) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,0,1>>(0,inum),*this);
} else {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,0,0>>(0,inum),*this);
}
} }
} }
} else { // HALFTHREAD } else { // FLAGFLD == 0
if (force->newton_pair) { if (evflag) { // VFLAG== 1
if (vflag_atom) { if (neighflag == HALF) {
if (flagfld) { if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,1,0> >(0,inum),*this,ev);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,2,1>>(0,inum),*this); else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,1,0> >(0,inum),*this,ev);
} else { } else if (neighflag == HALFTHREAD) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,2,0>>(0,inum),*this); if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,1,0> >(0,inum),*this,ev);
} else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,1,0> >(0,inum),*this,ev);
} else if (vflag_global) { } else if (neighflag == FULL) {
if (flagfld) { if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,1,1,0> >(0,inum),*this,ev);
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,1,1>>(0,inum),*this, ev); else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,0,1,0> >(0,inum),*this,ev);
} else {
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,1,0>>(0,inum),*this, ev);
}
} else {
if (flagfld) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,0,1>>(0,inum),*this);
} else {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,0,0>>(0,inum),*this);
}
} }
} else { } else { // VFLAG == 0
if (vflag_atom) { if (neighflag == HALF) {
if (flagfld) { if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,0,0> >(0,inum),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,2,1>>(0,inum),*this); else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,0,0> >(0,inum),*this);
} else { } else if (neighflag == HALFTHREAD) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,2,0>>(0,inum),*this); if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,0,0> >(0,inum),*this);
} else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,0,0> >(0,inum),*this);
} else if (vflag_global) { } else if (neighflag == FULL) {
if (flagfld) { if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,1,0,0> >(0,inum),*this);
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,1,1>>(0,inum),*this, ev); else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,0,0,0> >(0,inum),*this);
} else {
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,1,0>>(0,inum),*this, ev);
}
} else {
if (flagfld) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,0,1>>(0,inum),*this);
} else {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,0,0>>(0,inum),*this);
}
} }
} }
} }
@ -344,9 +304,9 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
} }
template<class DeviceType> template<class DeviceType>
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int FLAGFLD> template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION
void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>, const int ii, EV_FLOAT &ev) const { void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int ii, EV_FLOAT &ev) const {
// printf("Inside TagPairBrownianCompute<>() ii= %i\n",ii); // printf("Inside TagPairBrownianCompute<>() ii= %i\n",ii);
@ -570,10 +530,8 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
} }
} }
if (EVFLAG == 2) if (VFLAG)
ev_tally_xyz_atom<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, -fx, -fy, -fz, delx, dely, delz); ev_tally_xyz<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, -fx, -fy, -fz, delx, dely, delz);
if (EVFLAG == 1)
ev_tally_xyz<NEWTON_PAIR>(ev, i, j, -fx, -fy, -fz, delx, dely, delz);
} }
} }
@ -597,89 +555,87 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
} }
template<class DeviceType> template<class DeviceType>
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int FLAGFLD> template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION
void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>, const int ii) const { void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int ii) const {
EV_FLOAT ev; EV_FLOAT ev;
this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>(), ii, ev); this->template operator()<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>(), ii, ev);
} }
template<class DeviceType>
template<int NEWTON_PAIR>
KOKKOS_INLINE_FUNCTION
void PairBrownianKokkos<DeviceType>::ev_tally_xyz(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
{
F_FLOAT v[6];
v[0] = delx*fx; /* ---------------------------------------------------------------------- */
v[1] = dely*fy;
v[2] = delz*fz;
v[3] = delx*fy;
v[4] = delx*fz;
v[5] = dely*fz;
if (NEWTON_PAIR) {
ev.v[0] += v[0];
ev.v[1] += v[1];
ev.v[2] += v[2];
ev.v[3] += v[3];
ev.v[4] += v[4];
ev.v[5] += v[5];
} else {
if (i < nlocal) {
ev.v[0] += 0.5*v[0];
ev.v[1] += 0.5*v[1];
ev.v[2] += 0.5*v[2];
ev.v[3] += 0.5*v[3];
ev.v[4] += 0.5*v[4];
ev.v[5] += 0.5*v[5];
}
if (j < nlocal) {
ev.v[0] += 0.5*v[0];
ev.v[1] += 0.5*v[1];
ev.v[2] += 0.5*v[2];
ev.v[3] += 0.5*v[3];
ev.v[4] += 0.5*v[4];
ev.v[5] += 0.5*v[5];
}
}
}
template<class DeviceType> template<class DeviceType>
template<int NEIGHFLAG, int NEWTON_PAIR> template<int NEIGHFLAG, int NEWTON_PAIR>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION
void PairBrownianKokkos<DeviceType>::ev_tally_xyz_atom(EV_FLOAT & /*ev*/, int i, int j, void PairBrownianKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT & ev, int i, int j,
F_FLOAT fx, F_FLOAT fy, F_FLOAT fz, F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
{ {
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>(); Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
F_FLOAT v[6]; const F_FLOAT v0 = delx*fx;
const F_FLOAT v1 = dely*fy;
v[0] = delx*fx; const F_FLOAT v2 = delz*fz;
v[1] = dely*fy; const F_FLOAT v3 = delx*fy;
v[2] = delz*fz; const F_FLOAT v4 = delx*fz;
v[3] = delx*fy; const F_FLOAT v5 = dely*fz;
v[4] = delx*fz;
v[5] = dely*fz; if (vflag_global) {
if (NEIGHFLAG != FULL) {
if (NEWTON_PAIR || i < nlocal) { if (NEWTON_PAIR) { // neigh half, newton on
v_vatom(i,0) += 0.5*v[0]; ev.v[0] += v0;
v_vatom(i,1) += 0.5*v[1]; ev.v[1] += v1;
v_vatom(i,2) += 0.5*v[2]; ev.v[2] += v2;
v_vatom(i,3) += 0.5*v[3]; ev.v[3] += v3;
v_vatom(i,4) += 0.5*v[4]; ev.v[4] += v4;
v_vatom(i,5) += 0.5*v[5]; ev.v[5] += v5;
} else { // neigh half, newton off
if (i < nlocal) {
ev.v[0] += 0.5*v0;
ev.v[1] += 0.5*v1;
ev.v[2] += 0.5*v2;
ev.v[3] += 0.5*v3;
ev.v[4] += 0.5*v4;
ev.v[5] += 0.5*v5;
}
if (j < nlocal) {
ev.v[0] += 0.5*v0;
ev.v[1] += 0.5*v1;
ev.v[2] += 0.5*v2;
ev.v[3] += 0.5*v3;
ev.v[4] += 0.5*v4;
ev.v[5] += 0.5*v5;
}
}
} else { //neigh full
ev.v[0] += 0.5*v0;
ev.v[1] += 0.5*v1;
ev.v[2] += 0.5*v2;
ev.v[3] += 0.5*v3;
ev.v[4] += 0.5*v4;
ev.v[5] += 0.5*v5;
}
} }
if (NEWTON_PAIR || j < nlocal) {
v_vatom(j,0) += 0.5*v[0]; if (vflag_atom) {
v_vatom(j,1) += 0.5*v[1];
v_vatom(j,2) += 0.5*v[2]; if (NEIGHFLAG == FULL || NEWTON_PAIR || i < nlocal) {
v_vatom(j,3) += 0.5*v[3]; v_vatom(i,0) += 0.5*v0;
v_vatom(j,4) += 0.5*v[4]; v_vatom(i,1) += 0.5*v1;
v_vatom(j,5) += 0.5*v[5]; v_vatom(i,2) += 0.5*v2;
v_vatom(i,3) += 0.5*v3;
v_vatom(i,4) += 0.5*v4;
v_vatom(i,5) += 0.5*v5;
}
if (NEIGHFLAG != FULL && (NEWTON_PAIR || j < nlocal)) {
v_vatom(j,0) += 0.5*v0;
v_vatom(j,1) += 0.5*v1;
v_vatom(j,2) += 0.5*v2;
v_vatom(j,3) += 0.5*v3;
v_vatom(j,4) += 0.5*v4;
v_vatom(j,5) += 0.5*v5;
}
} }
} }

18
src/USER-SUMAN/pair_brownian_kokkos.h
View File

@ -32,12 +32,13 @@ PairStyle(brownian/kk/host,PairBrownianKokkos<LMPHostType>);
namespace LAMMPS_NS { namespace LAMMPS_NS {
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int FLAGFLD> template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
struct TagPairBrownianCompute {}; struct TagPairBrownianCompute {};
template<class DeviceType> template<class DeviceType>
class PairBrownianKokkos : public PairBrownian, public KokkosBase { class PairBrownianKokkos : public PairBrownian, public KokkosBase {
public: public:
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
typedef DeviceType device_type; typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT; typedef ArrayTypes<DeviceType> AT;
typedef EV_FLOAT value_type; typedef EV_FLOAT value_type;
@ -49,23 +50,18 @@ class PairBrownianKokkos : public PairBrownian, public KokkosBase {
void settings(int, char **) override; void settings(int, char **) override;
void init_style() override; void init_style() override;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int FLAGFLD> template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION
void operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>, const int, EV_FLOAT &ev) const; void operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int, EV_FLOAT &ev) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int FLAGFLD> template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION
void operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>, const int) const; void operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int) const;
template<int NEWTON_PAIR> template<int NEIGHFLAG, int NEWTON_PAIR>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION
void ev_tally_xyz(EV_FLOAT &ev, int i, int j, void ev_tally_xyz(EV_FLOAT &ev, int i, int j,
F_FLOAT fx, F_FLOAT fy, F_FLOAT fz, F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const; X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const;
template<int NEIGHFLAG, int NEWTON_PAIR>
KOKKOS_INLINE_FUNCTION
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;
protected: protected:
typename AT::t_x_array_randomread x; typename AT::t_x_array_randomread x;