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made MixingWeights code non-member

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CUDA was simply giving too many
errors dealing with captures of
member variables.
This commit is contained in:
Dan Ibanez
2017-01-11 11:10:33 -07:00
parent 6a9a0e8c33
commit b5ff41f5ef
1 changed files with 114 additions and 85 deletions
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199
src/KOKKOS/pair_table_rx_kokkos.cpp
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@ -31,6 +31,7 @@
#include "error.h"
#include "atom_masks.h"
#include "fix.h"
#include <cassert>
using namespace LAMMPS_NS;
@ -45,6 +46,92 @@ enum{NONE,RLINEAR,RSQ,BMP};
#define OneFluidValue (-1)
#define isOneFluid(_site_) ( (_site_) == OneFluidValue )
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void getMixingWeights(
typename ArrayTypes<DeviceType>::t_float_2d_randomread dvector,
int nspecies,
int isite1, int isite2,
bool fractionalWeighting,
int id,
double &mixWtSite1old, double &mixWtSite2old,
double &mixWtSite1, double &mixWtSite2) {
double fractionOFAold, fractionOFA;
double fractionOld1, fraction1;
double fractionOld2, fraction2;
double nMoleculesOFAold, nMoleculesOFA;
double nMoleculesOld1, nMolecules1;
double nMoleculesOld2, nMolecules2;
double nTotal, nTotalOld;
nTotal = 0.0;
nTotalOld = 0.0;
assert(id >= 0);
assert(id < dvector.dimension_1());
for (int ispecies = 0; ispecies < nspecies; ++ispecies){
assert(ispecies < dvector.dimension_0());
nTotal += dvector(ispecies,id);
assert(ispecies+nspecies < dvector.dimension_0());
nTotalOld += dvector(ispecies+nspecies,id);
}
assert(isite1 >= 0);
assert(isite1 < nspecies);
assert(isite2 >= 0);
assert(isite2 < nspecies);
if (isOneFluid(isite1) == false){
nMoleculesOld1 = dvector(isite1+nspecies,id);
nMolecules1 = dvector(isite1,id);
fractionOld1 = nMoleculesOld1/nTotalOld;
fraction1 = nMolecules1/nTotal;
}
if (isOneFluid(isite2) == false){
nMoleculesOld2 = dvector(isite2+nspecies,id);
nMolecules2 = dvector(isite2,id);
fractionOld2 = nMoleculesOld2/nTotalOld;
fraction2 = nMolecules2/nTotal;
}
if (isOneFluid(isite1) || isOneFluid(isite2)){
nMoleculesOFAold = 0.0;
nMoleculesOFA = 0.0;
fractionOFAold = 0.0;
fractionOFA = 0.0;
for (int ispecies = 0; ispecies < nspecies; ispecies++){
if (isite1 == ispecies || isite2 == ispecies) continue;
nMoleculesOFAold += dvector(ispecies+nspecies,id);
nMoleculesOFA += dvector(ispecies,id);
fractionOFAold += dvector(ispecies+nspecies,id)/nTotalOld;
fractionOFA += dvector(ispecies,id)/nTotal;
}
if(isOneFluid(isite1)){
nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold);
nMolecules1 = 1.0-(nTotal-nMoleculesOFA);
fractionOld1 = fractionOFAold;
fraction1 = fractionOFA;
}
if(isOneFluid(isite2)){
nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold);
nMolecules2 = 1.0-(nTotal-nMoleculesOFA);
fractionOld2 = fractionOFAold;
fraction2 = fractionOFA;
}
}
if(fractionalWeighting){
mixWtSite1old = fractionOld1;
mixWtSite1 = fraction1;
mixWtSite2old = fractionOld2;
mixWtSite2 = fraction2;
} else {
mixWtSite1old = nMoleculesOld1;
mixWtSite1 = nMolecules1;
mixWtSite2old = nMoleculesOld2;
mixWtSite2 = nMolecules2;
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
@ -280,6 +367,24 @@ operator()(const int i, value_type &energy_virial) const {
//else energy_virial += compute_item<1,0>(i);
}
template<class DeviceType>
static void getAllMixingWeights(
int ntotal,
typename ArrayTypes<DeviceType>::t_float_2d_randomread dvector,
int nspecies,
int isite1, int isite2,
bool fractionalWeighting,
Kokkos::View<double*, DeviceType> mixWtSite1old,
Kokkos::View<double*, DeviceType> mixWtSite2old,
Kokkos::View<double*, DeviceType> mixWtSite1,
Kokkos::View<double*, DeviceType> mixWtSite2) {
Kokkos::parallel_for(ntotal,
LAMMPS_LAMBDA(int i) {
getMixingWeights<DeviceType>(dvector,nspecies,isite1,isite2,fractionalWeighting,
i, mixWtSite1old(i), mixWtSite2old(i), mixWtSite1(i), mixWtSite2(i));
});
}
template<class DeviceType>
template<int TABSTYLE>
void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
@ -320,12 +425,9 @@ void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
mixWtSite1_ = Kokkos::View<double*, DeviceType>("PairTableRXKokkos::mixWtSite1", ntotal);
mixWtSite2_ = Kokkos::View<double*, DeviceType>("PairTableRXKokkos::mixWtSite2", ntotal);
typename DAT::t_float_2d_randomread d_dvector = atomKK->k_dvector.view<DeviceType>();
//Kokkos::parallel_for(ntotal, LAMMPS_LAMBDA(int i) {
// getMixingWeights<DeviceType>(d_dvector, i, mixWtSite1old_(i), mixWtSite2old_(i),
// mixWtSite1_(i), mixWtSite2_(i));
//});
getAllMixingWeights(ntotal, atomKK->k_dvector.template view<DeviceType>(),
nspecies, isite1, isite2, fractionalWeighting,
mixWtSite1old_, mixWtSite2old_, mixWtSite1_, mixWtSite2_);
if (neighflag == N2) error->all(FLERR,"pair table/rx/kk can't handle N2 yet\n");
@ -848,9 +950,13 @@ double PairTableRXKokkos<DeviceType>::single(int i, int j, int itype, int jtype,
atomKK->k_dvector.template sync<LMPHostType>();
typename ArrayTypes<LMPHostType>::t_float_2d_randomread h_dvector =
atomKK->k_dvector.view<LMPHostType>();
getMixingWeights<LMPHostType>(h_dvector,i,mixWtSite1old_i,mixWtSite2old_i,
getMixingWeights<LMPHostType>(h_dvector,
nspecies, isite1, isite2, fractionalWeighting,
i,mixWtSite1old_i,mixWtSite2old_i,
mixWtSite1_i,mixWtSite2_i);
getMixingWeights<LMPHostType>(h_dvector,j,mixWtSite1old_j,mixWtSite2old_j,
getMixingWeights<LMPHostType>(h_dvector,
nspecies, isite1, isite2, fractionalWeighting,
j,mixWtSite1old_j,mixWtSite2old_j,
mixWtSite1_j,mixWtSite2_j);
if (rsq < tb->innersq) error->one(FLERR,"Pair distance < table inner cutoff");
@ -948,83 +1054,6 @@ void PairTableRXKokkos<DeviceType>::cleanup_copy() {
vatom = NULL;
h_table=NULL; d_table=NULL;
}
template<class DeviceType>
template<class ExecDevice>
KOKKOS_INLINE_FUNCTION
void PairTableRXKokkos<DeviceType>::getMixingWeights(
typename ArrayTypes<ExecDevice>::t_float_2d_randomread dvector,
int id,
double &mixWtSite1old, double &mixWtSite2old,
double &mixWtSite1, double &mixWtSite2) {
double fractionOFAold, fractionOFA;
double fractionOld1, fraction1;
double fractionOld2, fraction2;
double nMoleculesOFAold, nMoleculesOFA;
double nMoleculesOld1, nMolecules1;
double nMoleculesOld2, nMolecules2;
double nTotal, nTotalOld;
nTotal = 0.0;
nTotalOld = 0.0;
for (int ispecies = 0; ispecies < nspecies; ++ispecies){
nTotal += dvector(ispecies,id);
nTotalOld += dvector(ispecies+nspecies,id);
}
if (isOneFluid(isite1) == false){
nMoleculesOld1 = dvector(isite1+nspecies,id);
nMolecules1 = dvector(isite1,id);
fractionOld1 = nMoleculesOld1/nTotalOld;
fraction1 = nMolecules1/nTotal;
}
if (isOneFluid(isite2) == false){
nMoleculesOld2 = dvector(isite2+nspecies,id);
nMolecules2 = dvector(isite2,id);
fractionOld2 = nMoleculesOld2/nTotalOld;
fraction2 = nMolecules2/nTotal;
}
if (isOneFluid(isite1) || isOneFluid(isite2)){
nMoleculesOFAold = 0.0;
nMoleculesOFA = 0.0;
fractionOFAold = 0.0;
fractionOFA = 0.0;
for (int ispecies = 0; ispecies < nspecies; ispecies++){
if (isite1 == ispecies || isite2 == ispecies) continue;
nMoleculesOFAold += dvector(ispecies+nspecies,id);
nMoleculesOFA += dvector(ispecies,id);
fractionOFAold += dvector(ispecies+nspecies,id)/nTotalOld;
fractionOFA += dvector(ispecies,id)/nTotal;
}
if(isOneFluid(isite1)){
nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold);
nMolecules1 = 1.0-(nTotal-nMoleculesOFA);
fractionOld1 = fractionOFAold;
fraction1 = fractionOFA;
}
if(isOneFluid(isite2)){
nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold);
nMolecules2 = 1.0-(nTotal-nMoleculesOFA);
fractionOld2 = fractionOFAold;
fraction2 = fractionOFA;
}
}
if(fractionalWeighting){
mixWtSite1old = fractionOld1;
mixWtSite1 = fraction1;
mixWtSite2old = fractionOld2;
mixWtSite2 = fraction2;
} else {
mixWtSite1old = nMoleculesOld1;
mixWtSite1 = nMolecules1;
mixWtSite2old = nMoleculesOld2;
mixWtSite2 = nMolecules2;
}
}
namespace LAMMPS_NS {
template class PairTableRXKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA