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lammps/src/KOKKOS/pair_table_rx_kokkos.cpp
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pair_table_rx_kokkos.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Dan Ibanez (SNL)
------------------------------------------------------------------------- */
#include <mpi.h>
#include <math.h>
#include <stdlib.h>
#include <string.h>
#include "pair_table_rx_kokkos.h"
#include "kokkos.h"
#include "atom.h"
#include "force.h"
#include "comm.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "memory.h"
#include "error.h"
#include "atom_masks.h"
#include "fix.h"
#include "kokkos_few.h"
#include <cassert>
using namespace LAMMPS_NS;
enum{NONE,RLINEAR,RSQ,BMP};
#ifdef DBL_EPSILON
#define MY_EPSILON (10.0*DBL_EPSILON)
#else
#define MY_EPSILON (10.0*2.220446049250313e-16)
#endif
#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>
PairTableRXKokkos<DeviceType>::PairTableRXKokkos(LAMMPS *lmp) : PairTable(lmp)
{
update_table = 0;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK |
DVECTOR_MASK | UCG_MASK | UCGNEW_MASK;
datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK;
h_table = new TableHost();
d_table = new TableDevice();
fractionalWeighting = true;
site1 = nullptr;
site2 = nullptr;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
PairTableRXKokkos<DeviceType>::~PairTableRXKokkos()
{
if (copymode) return;
delete [] site1;
delete [] site2;
memory->destroy_kokkos(k_eatom,eatom);
memory->destroy_kokkos(k_vatom,vatom);
if (allocated) {
memory->destroy_kokkos(d_table->cutsq, cutsq);
memory->destroy_kokkos(d_table->tabindex, tabindex);
}
delete h_table;
h_table = nullptr;
delete d_table;
d_table = nullptr;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void PairTableRXKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
{
if(update_table)
create_kokkos_tables();
if(tabstyle == LOOKUP)
compute_style<LOOKUP>(eflag_in,vflag_in);
if(tabstyle == LINEAR)
compute_style<LINEAR>(eflag_in,vflag_in);
if(tabstyle == SPLINE)
compute_style<SPLINE>(eflag_in,vflag_in);
if(tabstyle == BITMAP)
compute_style<BITMAP>(eflag_in,vflag_in);
}
KOKKOS_INLINE_FUNCTION static int sbmask(const int& j)
{
return j >> SBBITS & 3;
}
template <class DeviceType, int TABSTYLE>
KOKKOS_INLINE_FUNCTION
static F_FLOAT
compute_fpair(F_FLOAT rsq,
int itype, int jtype,
typename PairTableRXKokkos<DeviceType>::TableDeviceConst const& d_table_const
) {
Pair::union_int_float_t rsq_lookup;
double fpair;
const int tidx = d_table_const.tabindex(itype,jtype);
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 == 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 == 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;
fpair = a * d_table_const.f(tidx,itable) + b * d_table_const.f(tidx,itable+1) +
((a*a*a-a)*d_table_const.f2(tidx,itable) + (b*b*b-b)*d_table_const.f2(tidx,itable+1)) *
d_table_const.deltasq6(tidx);
} else {
rsq_lookup.f = rsq;
int itable = rsq_lookup.i & d_table_const.nmask(tidx);
itable >>= d_table_const.nshiftbits(tidx);
const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable);
fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable);
}
return fpair;
}
template<class DeviceType, int TABSTYLE>
KOKKOS_INLINE_FUNCTION
static F_FLOAT
compute_evdwl(
F_FLOAT rsq,
int itype, int jtype,
typename PairTableRXKokkos<DeviceType>::TableDeviceConst const& d_table_const
) {
double evdwl;
Pair::union_int_float_t rsq_lookup;
const int tidx = d_table_const.tabindex(itype,jtype);
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 == 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 == 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;
evdwl = a * d_table_const.e(tidx,itable) + b * d_table_const.e(tidx,itable+1) +
((a*a*a-a)*d_table_const.e2(tidx,itable) + (b*b*b-b)*d_table_const.e2(tidx,itable+1)) *
d_table_const.deltasq6(tidx);
} else {
rsq_lookup.f = rsq;
int itable = rsq_lookup.i & d_table_const.nmask(tidx);
itable >>= d_table_const.nshiftbits(tidx);
const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable);
evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable);
}
return evdwl;
}
template<class DeviceType, int NEIGHFLAG, int TABSTYLE, int NEWTON_PAIR>
KOKKOS_INLINE_FUNCTION
void
ev_tally(
int eflag,
int eflag_atom,
int vflag,
int vflag_global,
int vflag_atom,
int nlocal,
int i, int j,
EV_FLOAT& ev,
F_FLOAT epair, F_FLOAT fpair,
F_FLOAT delx, F_FLOAT dely, F_FLOAT delz,
Kokkos::View<F_FLOAT*[6],
typename ArrayTypes<DeviceType>::t_virial_array::array_layout,
DeviceType,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& v_vatom,
Kokkos::View<E_FLOAT*,
typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
DeviceType,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& v_eatom)
{
if (eflag) {
if (eflag_atom) {
auto epairhalf = 0.5 * epair;
if (NEIGHFLAG!=FULL) {
if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf;
if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf;
} else {
v_eatom[i] += epairhalf;
}
}
}
if (vflag) {
auto v0 = delx*delx*fpair;
auto v1 = dely*dely*fpair;
auto v2 = delz*delz*fpair;
auto v3 = delx*dely*fpair;
auto v4 = delx*delz*fpair;
auto v5 = dely*delz*fpair;
if (vflag_global) {
if (NEIGHFLAG!=FULL) {
if (NEWTON_PAIR) {
ev.v[0] += v0;
ev.v[1] += v1;
ev.v[2] += v2;
ev.v[3] += v3;
ev.v[4] += v4;
ev.v[5] += v5;
} else {
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 {
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 (vflag_atom) {
if (NEIGHFLAG!=FULL) {
if (NEWTON_PAIR || i < nlocal) {
v_vatom(i,0) += 0.5*v0;
v_vatom(i,1) += 0.5*v1;
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 (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;
}
} else {
v_vatom(i,0) += 0.5*v0;
v_vatom(i,1) += 0.5*v1;
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;
}
}
}
}
template <class DeviceType, int NEIGHFLAG, bool STACKPARAMS, int TABSTYLE,
int EVFLAG, int NEWTON_PAIR>
KOKKOS_INLINE_FUNCTION
static EV_FLOAT
compute_item(
int ii,
int nlocal,
typename ArrayTypes<DeviceType>::t_int_1d_const const& d_ilist,
typename ArrayTypes<DeviceType>::t_neighbors_2d_const const& d_neighbors,
typename ArrayTypes<DeviceType>::t_int_1d_const const& d_numneigh,
typename ArrayTypes<DeviceType>::t_x_array_randomread const& x,
typename ArrayTypes<DeviceType>::t_int_1d_randomread const& type,
Kokkos::View<double*, DeviceType> const& mixWtSite1old,
Kokkos::View<double*, DeviceType> const& mixWtSite2old,
Kokkos::View<double*, DeviceType> const& mixWtSite1,
Kokkos::View<double*, DeviceType> const& mixWtSite2,
Few<int, 4> const& special_lj,
Few<Few<F_FLOAT, MAX_TYPES_STACKPARAMS+1>, MAX_TYPES_STACKPARAMS+1> const& m_cutsq,
typename ArrayTypes<DeviceType>::t_ffloat_2d const& d_cutsq,
Kokkos::View<F_FLOAT*[3],
typename ArrayTypes<DeviceType>::t_f_array::array_layout,
DeviceType,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& f,
Kokkos::View<E_FLOAT*,
typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
DeviceType,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& uCG,
Kokkos::View<E_FLOAT*,
typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
DeviceType,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& uCGnew,
int isite1, int isite2,
typename PairTableRXKokkos<DeviceType>::TableDeviceConst const& d_table_const,
int eflag,
int eflag_atom,
int vflag,
int vflag_global,
int vflag_atom,
Kokkos::View<F_FLOAT*[6],
typename ArrayTypes<DeviceType>::t_virial_array::array_layout,
DeviceType,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& v_vatom,
Kokkos::View<E_FLOAT*,
typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
DeviceType,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& v_eatom) {
EV_FLOAT ev;
auto i = d_ilist(ii);
auto xtmp = x(i,0);
auto ytmp = x(i,1);
auto ztmp = x(i,2);
auto itype = type(i);
auto jlist = NeighListKokkos<DeviceType>::static_neighbors_const(i,
d_neighbors, d_numneigh);
auto jnum = d_numneigh(i);
double uCG_i = 0.0;
double uCGnew_i = 0.0;
double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0;
auto mixWtSite1old_i = mixWtSite1old(i);
auto mixWtSite2old_i = mixWtSite2old(i);
auto mixWtSite1_i = mixWtSite1(i);
auto mixWtSite2_i = mixWtSite2(i);
for (int jj = 0; jj < jnum; jj++) {
auto j = jlist(jj);
const F_FLOAT factor_lj = special_lj[sbmask(j)];
j &= NEIGHMASK;
auto delx = xtmp - x(j,0);
auto dely = ytmp - x(j,1);
auto delz = ztmp - x(j,2);
auto rsq = delx*delx + dely*dely + delz*delz;
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 fpair = factor_lj * compute_fpair<DeviceType,TABSTYLE>(
rsq,itype,jtype,d_table_const);
if (isite1 == isite2) fpair *= sqrt(mixWtSite1old_i * mixWtSite2old_j);
else fpair *= (sqrt(mixWtSite1old_i * mixWtSite2old_j) +
sqrt(mixWtSite2old_i * mixWtSite1old_j));
fx_i += delx*fpair;
fy_i += dely*fpair;
fz_i += delz*fpair;
auto do_half = (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) &&
(NEWTON_PAIR || j < nlocal);
if (do_half) {
f(j,0) -= delx*fpair;
f(j,1) -= dely*fpair;
f(j,2) -= delz*fpair;
}
auto evdwl = compute_evdwl<DeviceType,TABSTYLE>(
rsq,itype,jtype,d_table_const);
double evdwlOld;
if (isite1 == isite2) {
evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl;
evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl;
} else {
evdwlOld = (sqrt(mixWtSite1old_i*mixWtSite2old_j) +
sqrt(mixWtSite2old_i*mixWtSite1old_j))*evdwl;
evdwl = (sqrt(mixWtSite1_i*mixWtSite2_j) +
sqrt(mixWtSite2_i*mixWtSite1_j))*evdwl;
}
evdwlOld *= factor_lj;
evdwl *= factor_lj;
uCG_i += 0.5*evdwlOld;
if (do_half) uCG(j) += 0.5*evdwlOld;
uCGnew_i += 0.5*evdwl;
if (do_half) uCGnew(j) += 0.5*evdwl;
evdwl = evdwlOld;
ev.evdwl += (do_half ? 1.0 : 0.5)*evdwl;
if (EVFLAG) {
ev_tally<DeviceType,NEIGHFLAG,TABSTYLE,NEWTON_PAIR>(
eflag,eflag_atom,
vflag,vflag_global,vflag_atom,
nlocal,i,j,ev,evdwl,fpair,delx,dely,delz,
v_vatom, v_eatom);
}
}
}
uCG(i) += uCG_i;
uCGnew(i) += uCGnew_i;
f(i,0) += fx_i;
f(i,1) += fy_i;
f(i,2) += fz_i;
return ev;
}
template<class DeviceType, int NEIGHFLAG, bool STACKPARAMS, int TABSTYLE, int NEWTON_PAIR>
static void compute_all_items(
EV_FLOAT& ev,
int nlocal,
int inum,
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,
Kokkos::View<double*, DeviceType> mixWtSite2old,
Kokkos::View<double*, DeviceType> mixWtSite1,
Kokkos::View<double*, DeviceType> mixWtSite2,
Few<int, 4> special_lj,
Few<Few<F_FLOAT, MAX_TYPES_STACKPARAMS+1>, MAX_TYPES_STACKPARAMS+1> m_cutsq,
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq,
Kokkos::View<F_FLOAT*[3],
typename ArrayTypes<DeviceType>::t_f_array::array_layout,
DeviceType,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f,
Kokkos::View<E_FLOAT*,
typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCG,
Kokkos::View<E_FLOAT*,
typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCGnew,
int isite1, int isite2,
typename PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const,
int eflag,
int eflag_atom,
int vflag,
int vflag_global,
int vflag_atom,
Kokkos::View<F_FLOAT*[6],
typename ArrayTypes<DeviceType>::t_virial_array::array_layout,
DeviceType,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom,
Kokkos::View<E_FLOAT*,
typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
DeviceType,
Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom) {
if (eflag || vflag) {
Kokkos::parallel_reduce(inum,
LAMMPS_LAMBDA(int i, EV_FLOAT& energy_virial) {
energy_virial +=
compute_item<DeviceType,NEIGHFLAG,STACKPARAMS,TABSTYLE,1,NEWTON_PAIR>(
i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type,
mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, eflag, eflag_atom,
vflag, vflag_global, vflag_atom, v_vatom, v_eatom);
}, ev);
} else {
Kokkos::parallel_for(inum,
LAMMPS_LAMBDA(int i) {
compute_item<DeviceType,NEIGHFLAG,STACKPARAMS,TABSTYLE,0,NEWTON_PAIR>(
i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type,
mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, eflag, eflag_atom,
vflag, vflag_global, vflag_atom, v_vatom, v_eatom);
});
}
}
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)
{
auto eflag = eflag_in;
auto vflag = vflag_in;
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag,0);
else evflag = vflag_fdotr = 0;
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.template view<DeviceType>();
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.template view<DeviceType>();
}
atomKK->sync(execution_space,datamask_read);
if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
else atomKK->modified(execution_space,F_MASK);
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>();
auto nlocal = atom->nlocal;
Few<int, 4> special_lj_local;
special_lj_local[0] = force->special_lj[0];
special_lj_local[1] = force->special_lj[1];
special_lj_local[2] = force->special_lj[2];
special_lj_local[3] = force->special_lj[3];
auto newton_pair = force->newton_pair;
d_cutsq = d_table->cutsq;
// loop over neighbors of my atoms
const int ntotal = atom->nlocal + atom->nghost;
auto mixWtSite1old = Kokkos::View<double*, DeviceType>("PairTableRXKokkos::mixWtSite1old", ntotal);
auto mixWtSite2old = Kokkos::View<double*, DeviceType>("PairTableRXKokkos::mixWtSite2old", ntotal);
auto mixWtSite1 = Kokkos::View<double*, DeviceType>("PairTableRXKokkos::mixWtSite1", ntotal);
auto mixWtSite2 = Kokkos::View<double*, DeviceType>("PairTableRXKokkos::mixWtSite2", ntotal);
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");
NeighListKokkos<DeviceType>* l =
dynamic_cast<NeighListKokkos<DeviceType>*>(list);
EV_FLOAT ev;
if(atom->ntypes > MAX_TYPES_STACKPARAMS) {
if (neighflag == HALFTHREAD) {
if (newton_pair) {
compute_all_items<DeviceType,HALFTHREAD,false,TABSTYLE,1>(
ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, eflag, eflag_atom,
vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
} else {
compute_all_items<DeviceType,HALFTHREAD,false,TABSTYLE,0>(
ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, eflag, eflag_atom,
vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
}
} else if (neighflag == HALF) {
if (newton_pair) {
compute_all_items<DeviceType,HALF,false,TABSTYLE,1>(
ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, eflag, eflag_atom,
vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
} else {
compute_all_items<DeviceType,HALF,false,TABSTYLE,0>(
ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, eflag, eflag_atom,
vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
}
} else if (neighflag == FULL) {
if (newton_pair) {
compute_all_items<DeviceType,FULL,false,TABSTYLE,1>(
ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, eflag, eflag_atom,
vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
} else {
compute_all_items<DeviceType,FULL,false,TABSTYLE,0>(
ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, eflag, eflag_atom,
vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
}
}
} else {
if (neighflag == HALFTHREAD) {
if (newton_pair) {
compute_all_items<DeviceType,HALFTHREAD,true,TABSTYLE,1>(
ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, eflag, eflag_atom,
vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
} else {
compute_all_items<DeviceType,HALFTHREAD,true,TABSTYLE,0>(
ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, eflag, eflag_atom,
vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
}
} else if (neighflag == HALF) {
if (newton_pair) {
compute_all_items<DeviceType,HALF,true,TABSTYLE,1>(
ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, eflag, eflag_atom,
vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
} else {
compute_all_items<DeviceType,HALF,true,TABSTYLE,0>(
ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, eflag, eflag_atom,
vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
}
} else if (neighflag == FULL) {
if (newton_pair) {
compute_all_items<DeviceType,FULL,true,TABSTYLE,1>(
ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, eflag, eflag_atom,
vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
} else {
compute_all_items<DeviceType,FULL,true,TABSTYLE,0>(
ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh,
x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2,
special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2,
d_table_const, eflag, eflag_atom,
vflag, vflag_global, vflag_atom, d_vatom, d_eatom);
}
}
}
if (eflag) eng_vdwl += ev.evdwl;
if (vflag_global) {
virial[0] += ev.v[0];
virial[1] += ev.v[1];
virial[2] += ev.v[2];
virial[3] += ev.v[3];
virial[4] += ev.v[4];
virial[5] += ev.v[5];
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
if (eflag_atom) {
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
if (vflag_atom) {
k_vatom.template modify<DeviceType>();
k_vatom.template sync<LMPHostType>();
}
}
template<class DeviceType>
void PairTableRXKokkos<DeviceType>::create_kokkos_tables()
{
const int tlm1 = tablength-1;
memory->create_kokkos(d_table->nshiftbits,h_table->nshiftbits,ntables,"Table::nshiftbits");
memory->create_kokkos(d_table->nmask,h_table->nmask,ntables,"Table::nmask");
memory->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq");
memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
memory->create_kokkos(d_table->deltasq6,h_table->deltasq6,ntables,"Table::deltasq6");
if(tabstyle == LOOKUP) {
memory->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e");
memory->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f");
}
if(tabstyle == LINEAR) {
memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
memory->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
memory->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df");
}
if(tabstyle == SPLINE) {
memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
memory->create_kokkos(d_table->e2,h_table->e2,ntables,tablength,"Table::e2");
memory->create_kokkos(d_table->f2,h_table->f2,ntables,tablength,"Table::f2");
}
if(tabstyle == BITMAP) {
int ntable = 1 << tablength;
memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,ntable,"Table::rsq");
memory->create_kokkos(d_table->e,h_table->e,ntables,ntable,"Table::e");
memory->create_kokkos(d_table->f,h_table->f,ntables,ntable,"Table::f");
memory->create_kokkos(d_table->de,h_table->de,ntables,ntable,"Table::de");
memory->create_kokkos(d_table->df,h_table->df,ntables,ntable,"Table::df");
memory->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq");
}
for(int i=0; i < ntables; i++) {
Table* tb = &tables[i];
h_table->nshiftbits[i] = tb->nshiftbits;
h_table->nmask[i] = tb->nmask;
h_table->innersq[i] = tb->innersq;
h_table->invdelta[i] = tb->invdelta;
h_table->deltasq6[i] = tb->deltasq6;
for(int j = 0; j<h_table->rsq.dimension_1(); j++)
h_table->rsq(i,j) = tb->rsq[j];
for(int j = 0; j<h_table->drsq.dimension_1(); j++)
h_table->drsq(i,j) = tb->drsq[j];
for(int j = 0; j<h_table->e.dimension_1(); j++)
h_table->e(i,j) = tb->e[j];
for(int j = 0; j<h_table->de.dimension_1(); j++)
h_table->de(i,j) = tb->de[j];
for(int j = 0; j<h_table->f.dimension_1(); j++)
h_table->f(i,j) = tb->f[j];
for(int j = 0; j<h_table->df.dimension_1(); j++)
h_table->df(i,j) = tb->df[j];
for(int j = 0; j<h_table->e2.dimension_1(); j++)
h_table->e2(i,j) = tb->e2[j];
for(int j = 0; j<h_table->f2.dimension_1(); j++)
h_table->f2(i,j) = tb->f2[j];
}
Kokkos::deep_copy(d_table->nshiftbits,h_table->nshiftbits);
d_table_const.nshiftbits = d_table->nshiftbits;
Kokkos::deep_copy(d_table->nmask,h_table->nmask);
d_table_const.nmask = d_table->nmask;
Kokkos::deep_copy(d_table->innersq,h_table->innersq);
d_table_const.innersq = d_table->innersq;
Kokkos::deep_copy(d_table->invdelta,h_table->invdelta);
d_table_const.invdelta = d_table->invdelta;
Kokkos::deep_copy(d_table->deltasq6,h_table->deltasq6);
d_table_const.deltasq6 = d_table->deltasq6;
if(tabstyle == LOOKUP) {
Kokkos::deep_copy(d_table->e,h_table->e);
d_table_const.e = d_table->e;
Kokkos::deep_copy(d_table->f,h_table->f);
d_table_const.f = d_table->f;
}
if(tabstyle == LINEAR) {
Kokkos::deep_copy(d_table->rsq,h_table->rsq);
d_table_const.rsq = d_table->rsq;
Kokkos::deep_copy(d_table->e,h_table->e);
d_table_const.e = d_table->e;
Kokkos::deep_copy(d_table->f,h_table->f);
d_table_const.f = d_table->f;
Kokkos::deep_copy(d_table->de,h_table->de);
d_table_const.de = d_table->de;
Kokkos::deep_copy(d_table->df,h_table->df);
d_table_const.df = d_table->df;
}
if(tabstyle == SPLINE) {
Kokkos::deep_copy(d_table->rsq,h_table->rsq);
d_table_const.rsq = d_table->rsq;
Kokkos::deep_copy(d_table->e,h_table->e);
d_table_const.e = d_table->e;
Kokkos::deep_copy(d_table->f,h_table->f);
d_table_const.f = d_table->f;
Kokkos::deep_copy(d_table->e2,h_table->e2);
d_table_const.e2 = d_table->e2;
Kokkos::deep_copy(d_table->f2,h_table->f2);
d_table_const.f2 = d_table->f2;
}
if(tabstyle == BITMAP) {
Kokkos::deep_copy(d_table->rsq,h_table->rsq);
d_table_const.rsq = d_table->rsq;
Kokkos::deep_copy(d_table->e,h_table->e);
d_table_const.e = d_table->e;
Kokkos::deep_copy(d_table->f,h_table->f);
d_table_const.f = d_table->f;
Kokkos::deep_copy(d_table->de,h_table->de);
d_table_const.de = d_table->de;
Kokkos::deep_copy(d_table->df,h_table->df);
d_table_const.df = d_table->df;
Kokkos::deep_copy(d_table->drsq,h_table->drsq);
d_table_const.drsq = d_table->drsq;
}
Kokkos::deep_copy(d_table->cutsq,h_table->cutsq);
d_table_const.cutsq = d_table->cutsq;
Kokkos::deep_copy(d_table->tabindex,h_table->tabindex);
d_table_const.tabindex = d_table->tabindex;
update_table = 0;
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
template<class DeviceType>
void PairTableRXKokkos<DeviceType>::allocate()
{
allocated = 1;
const int nt = atom->ntypes + 1;
memory->create(setflag,nt,nt,"pair:setflag");
memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq");
memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex");
d_table_const.cutsq = d_table->cutsq;
d_table_const.tabindex = d_table->tabindex;
memset(&setflag[0][0],0,nt*nt*sizeof(int));
memset(&cutsq[0][0],0,nt*nt*sizeof(double));
memset(&tabindex[0][0],0,nt*nt*sizeof(int));
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
template<class DeviceType>
void PairTableRXKokkos<DeviceType>::settings(int narg, char **arg)
{
if (narg < 2) error->all(FLERR,"Illegal pair_style command");
// new settings
if (strcmp(arg[0],"lookup") == 0) tabstyle = LOOKUP;
else if (strcmp(arg[0],"linear") == 0) tabstyle = LINEAR;
else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE;
else if (strcmp(arg[0],"bitmap") == 0) tabstyle = BITMAP;
else error->all(FLERR,"Unknown table style in pair_style command");
tablength = force->inumeric(FLERR,arg[1]);
if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries");
// optional keywords
// assert the tabulation is compatible with a specific long-range solver
int iarg = 2;
while (iarg < narg) {
if (strcmp(arg[iarg],"ewald") == 0) ewaldflag = 1;
else if (strcmp(arg[iarg],"pppm") == 0) pppmflag = 1;
else if (strcmp(arg[iarg],"msm") == 0) msmflag = 1;
else if (strcmp(arg[iarg],"dispersion") == 0) dispersionflag = 1;
else if (strcmp(arg[iarg],"tip4p") == 0) tip4pflag = 1;
else if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true;
else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false;
else error->all(FLERR,"Illegal pair_style command");
iarg++;
}
// delete old tables, since cannot just change settings
for (int m = 0; m < ntables; m++) free_table(&tables[m]);
memory->sfree(tables);
ntables = 0;
tables = NULL;
if (allocated) {
memory->destroy(setflag);
d_table_const.tabindex = d_table->tabindex = typename ArrayTypes<DeviceType>::t_int_2d();
h_table->tabindex = typename ArrayTypes<LMPHostType>::t_int_2d();
d_table_const.cutsq = d_table->cutsq = typename ArrayTypes<DeviceType>::t_ffloat_2d();
h_table->cutsq = typename ArrayTypes<LMPHostType>::t_ffloat_2d();
allocated = 0;
}
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
template<class DeviceType>
void PairTableRXKokkos<DeviceType>::coeff(int narg, char **arg)
{
if (narg != 6 && narg != 7) error->all(FLERR,"Illegal pair_coeff command");
if (!allocated) allocate();
bool rx_flag = false;
for (int i = 0; i < modify->nfix; i++)
if (strncmp(modify->fix[i]->style,"rx",2) == 0) rx_flag = true;
if (!rx_flag) error->all(FLERR,"PairTableRX requires a fix rx command.");
int ilo,ihi,jlo,jhi;
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
int me;
MPI_Comm_rank(world,&me);
tables = (Table *)
memory->srealloc(tables,(ntables+1)*sizeof(Table),"pair:tables");
Table *tb = &tables[ntables];
null_table(tb);
if (me == 0) read_table(tb,arg[2],arg[3]);
bcast_table(tb);
nspecies = atom->nspecies_dpd;
if(nspecies==0) error->all(FLERR,"There are no rx species specified.");
int n;
n = strlen(arg[4]) + 1;
site1 = new char[n];
strcpy(site1,arg[4]);
int ispecies;
for (ispecies = 0; ispecies < nspecies; ispecies++){
if (strcmp(site1,&atom->dname[ispecies][0]) == 0) break;
}
if (ispecies == nspecies && strcmp(site1,"1fluid") != 0)
error->all(FLERR,"Site1 name not recognized in pair coefficients");
n = strlen(arg[5]) + 1;
site2 = new char[n];
strcpy(site2,arg[5]);
for (ispecies = 0; ispecies < nspecies; ispecies++){
if (strcmp(site2,&atom->dname[ispecies][0]) == 0) break;
}
if (ispecies == nspecies && strcmp(site2,"1fluid") != 0)
error->all(FLERR,"Site2 name not recognized in pair coefficients");
// set table cutoff
if (narg == 7) tb->cut = force->numeric(FLERR,arg[6]);
else if (tb->rflag) tb->cut = tb->rhi;
else tb->cut = tb->rfile[tb->ninput-1];
// error check on table parameters
// insure cutoff is within table
// for BITMAP tables, file values can be in non-ascending order
if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length");
double rlo,rhi;
if (tb->rflag == 0) {
rlo = tb->rfile[0];
rhi = tb->rfile[tb->ninput-1];
} else {
rlo = tb->rlo;
rhi = tb->rhi;
}
if (tb->cut <= rlo || tb->cut > rhi)
error->all(FLERR,"Invalid pair table cutoff");
if (rlo <= 0.0) error->all(FLERR,"Invalid pair table cutoff");
// match = 1 if don't need to spline read-in tables
// this is only the case if r values needed by final tables
// exactly match r values read from file
// for tabstyle SPLINE, always need to build spline tables
tb->match = 0;
if (tabstyle == LINEAR && tb->ninput == tablength &&
tb->rflag == RSQ && tb->rhi == tb->cut) tb->match = 1;
if (tabstyle == BITMAP && tb->ninput == 1 << tablength &&
tb->rflag == BMP && tb->rhi == tb->cut) tb->match = 1;
if (tb->rflag == BMP && tb->match == 0)
error->all(FLERR,"Bitmapped table in file does not match requested table");
// spline read-in values and compute r,e,f vectors within table
if (tb->match == 0) spline_table(tb);
compute_table(tb);
// store ptr to table in tabindex
int count = 0;
for (int i = ilo; i <= ihi; i++) {
for (int j = MAX(jlo,i); j <= jhi; j++) {
tabindex[i][j] = ntables;
setflag[i][j] = 1;
count++;
}
}
if (count == 0) error->all(FLERR,"Illegal pair_coeff command");
ntables++;
{
if ( strcmp(site1,"1fluid") == 0 )
isite1 = OneFluidValue;
else {
isite1 = nspecies;
for (int k = 0; k < nspecies; k++){
if (strcmp(site1, atom->dname[k]) == 0){
isite1 = k;
break;
}
}
if (isite1 == nspecies) error->all(FLERR,"isite1 == nspecies");
}
if ( strcmp(site2,"1fluid") == 0 )
isite2 = OneFluidValue;
else {
isite2 = nspecies;
for (int k = 0; k < nspecies; k++){
if (strcmp(site2, atom->dname[k]) == 0){
isite2 = ispecies;
break;
}
}
if (isite2 == nspecies)
error->all(FLERR,"isite2 == nspecies");
}
}
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
template<class DeviceType>
double PairTableRXKokkos<DeviceType>::init_one(int i, int j)
{
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
tabindex[j][i] = tabindex[i][j];
if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
m_cutsq[j][i] = m_cutsq[i][j] = tables[tabindex[i][j]].cut*tables[tabindex[i][j]].cut;
}
return tables[tabindex[i][j]].cut;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
double PairTableRXKokkos<DeviceType>::single(int i, int j, int itype, int jtype, double rsq,
double factor_coul, double factor_lj,
double &fforce)
{
int itable;
double fraction,value,a,b,phi;
int tlm1 = tablength - 1;
Table *tb = &tables[tabindex[itype][jtype]];
double mixWtSite1_i, mixWtSite1_j;
double mixWtSite2_i, mixWtSite2_j;
double mixWtSite1old_i, mixWtSite1old_j;
double mixWtSite2old_i, mixWtSite2old_j;
fraction = 0.0;
a = 0.0;
b = 0.0;
atomKK->k_dvector.template sync<LMPHostType>();
typename ArrayTypes<LMPHostType>::t_float_2d_randomread h_dvector =
atomKK->k_dvector.view<LMPHostType>();
getMixingWeights<LMPHostType>(h_dvector,
nspecies, isite1, isite2, fractionalWeighting,
i,mixWtSite1old_i,mixWtSite2old_i,
mixWtSite1_i,mixWtSite2_i);
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");
if (tabstyle == LOOKUP) {
itable = static_cast<int> ((rsq-tb->innersq) * tb->invdelta);
if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff");
fforce = factor_lj * tb->f[itable];
} else if (tabstyle == LINEAR) {
itable = static_cast<int> ((rsq-tb->innersq) * tb->invdelta);
if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff");
fraction = (rsq - tb->rsq[itable]) * tb->invdelta;
value = tb->f[itable] + fraction*tb->df[itable];
fforce = factor_lj * value;
} else if (tabstyle == SPLINE) {
itable = static_cast<int> ((rsq-tb->innersq) * tb->invdelta);
if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff");
b = (rsq - tb->rsq[itable]) * tb->invdelta;
a = 1.0 - b;
value = a * tb->f[itable] + b * tb->f[itable+1] +
((a*a*a-a)*tb->f2[itable] + (b*b*b-b)*tb->f2[itable+1]) *
tb->deltasq6;
fforce = factor_lj * value;
} else {
Pair::union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
itable = rsq_lookup.i & tb->nmask;
itable >>= tb->nshiftbits;
fraction = (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
value = tb->f[itable] + fraction*tb->df[itable];
fforce = factor_lj * value;
}
if (isite1 == isite2) fforce = sqrt(mixWtSite1_i*mixWtSite2_j)*fforce;
else fforce = (sqrt(mixWtSite1_i*mixWtSite2_j) + sqrt(mixWtSite2_i*mixWtSite1_j))*fforce;
if (tabstyle == LOOKUP)
phi = tb->e[itable];
else if (tabstyle == LINEAR || tabstyle == BITMAP)
phi = tb->e[itable] + fraction*tb->de[itable];
else
phi = a * tb->e[itable] + b * tb->e[itable+1] +
((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6;
if (isite1 == isite2) phi = sqrt(mixWtSite1_i*mixWtSite2_j)*phi;
else phi = (sqrt(mixWtSite1_i*mixWtSite2_j) + sqrt(mixWtSite2_i*mixWtSite1_j))*phi;
return factor_lj*phi;
}
/* ----------------------------------------------------------------------
compute r,e,f vectors from splined values
------------------------------------------------------------------------- */
template<class DeviceType>
void PairTableRXKokkos<DeviceType>::compute_table(Table *tb)
{
update_table = 1;
PairTable::compute_table(tb);
}
template<class DeviceType>
void PairTableRXKokkos<DeviceType>::init_style()
{
neighbor->request(this,instance_me);
neighflag = lmp->kokkos->neighflag;
int irequest = neighbor->nrequest - 1;
neighbor->requests[irequest]->
kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
!Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
neighbor->requests[irequest]->
kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
if (neighflag == FULL) {
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
} else if (neighflag == HALF || neighflag == HALFTHREAD) {
neighbor->requests[irequest]->full = 0;
neighbor->requests[irequest]->half = 1;
} else if (neighflag == N2) {
neighbor->requests[irequest]->full = 0;
neighbor->requests[irequest]->half = 0;
} else {
error->all(FLERR,"Cannot use chosen neighbor list style with lj/cut/kk");
}
}
template<class DeviceType>
void PairTableRXKokkos<DeviceType>::cleanup_copy() {
// WHY needed: this prevents parent copy from deallocating any arrays
allocated = 0;
cutsq = NULL;
eatom = NULL;
vatom = NULL;
h_table=NULL; d_table=NULL;
}
namespace LAMMPS_NS {
template class PairTableRXKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class PairTableRXKokkos<LMPHostType>;
#endif
}
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