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lammps/src/KOKKOS/pair_sw_kokkos.cpp
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pair_sw_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: Stan Moore (SNL)
------------------------------------------------------------------------- */
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_sw_kokkos.h"
#include "kokkos.h"
#include "pair_kokkos.h"
#include "atom_kokkos.h"
#include "neighbor.h"
#include "neigh_request.h"
#include "force.h"
#include "comm.h"
#include "memory.h"
#include "neighbor.h"
#include "neigh_list_kokkos.h"
#include "memory.h"
#include "error.h"
#include "atom_masks.h"
#include "math_const.h"
using namespace LAMMPS_NS;
using namespace MathConst;
#define MAXLINE 1024
#define DELTA 4
/* ---------------------------------------------------------------------- */
template<class DeviceType>
PairSWKokkos<DeviceType>::PairSWKokkos(LAMMPS *lmp) : PairSW(lmp)
{
respa_enable = 0;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
}
/* ----------------------------------------------------------------------
check if allocated, since class can be destructed when incomplete
------------------------------------------------------------------------- */
template<class DeviceType>
PairSWKokkos<DeviceType>::~PairSWKokkos()
{
if (!copymode) {
memory->destroy_kokkos(k_eatom,eatom);
memory->destroy_kokkos(k_vatom,vatom);
eatom = NULL;
vatom = NULL;
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void PairSWKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
{
eflag = eflag_in;
vflag = vflag_in;
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// reallocate per-atom arrays if necessary
if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.d_view;
}
if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.d_view;
}
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>();
tag = atomKK->k_tag.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
nlocal = atom->nlocal;
newton_pair = force->newton_pair;
nall = atom->nlocal + atom->nghost;
const int inum = list->inum;
const int ignum = inum + list->gnum;
NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
d_ilist = k_list->d_ilist;
d_numneigh = k_list->d_numneigh;
d_neighbors = k_list->d_neighbors;
k_list->clean_copy();
copymode = 1;
EV_FLOAT ev;
EV_FLOAT ev_all;
// loop over neighbor list of my atoms
if (neighflag == HALF) {
if (evflag)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairSWComputeHalf<HALF,1> >(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairSWComputeHalf<HALF,0> >(0,inum),*this);
ev_all += ev;
} else if (neighflag == HALFTHREAD) {
if (evflag)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairSWComputeHalf<HALFTHREAD,1> >(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairSWComputeHalf<HALFTHREAD,0> >(0,inum),*this);
ev_all += ev;
} else if (neighflag == FULL) {
if (evflag)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairSWComputeFullA<FULL,1> >(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairSWComputeFullA<FULL,0> >(0,inum),*this);
ev_all += ev;
if (evflag)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairSWComputeFullB<FULL,1> >(0,ignum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairSWComputeFullB<FULL,0> >(0,ignum),*this);
ev_all += ev;
}
if (eflag_global) eng_vdwl += ev_all.evdwl;
if (vflag_global) {
virial[0] += ev_all.v[0];
virial[1] += ev_all.v[1];
virial[2] += ev_all.v[2];
virial[3] += ev_all.v[3];
virial[4] += ev_all.v[4];
virial[5] += ev_all.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>();
}
copymode = 0;
}
template<class DeviceType>
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeHalf<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
// The f array is atomic
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
F_FLOAT delr1[3],delr2[3],fj[3],fk[3];
F_FLOAT evdwl = 0.0;
F_FLOAT fpair = 0.0;
const int i = d_ilist[ii];
const tagint itag = tag[i];
const int itype = d_map[type[i]];
const X_FLOAT xtmp = x(i,0);
const X_FLOAT ytmp = x(i,1);
const X_FLOAT ztmp = x(i,2);
// two-body interactions, skip half of them
const int jnum = d_numneigh[i];
F_FLOAT fxtmpi = 0.0;
F_FLOAT fytmpi = 0.0;
F_FLOAT fztmpi = 0.0;
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors(i,jj);
j &= NEIGHMASK;
const tagint jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (x(j,2) < ztmp) continue;
if (x(j,2) == ztmp && x(j,1) < ytmp) continue;
if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) continue;
}
const int jtype = d_map[type[j]];
const X_FLOAT delx = xtmp - x(j,0);
const X_FLOAT dely = ytmp - x(j,1);
const X_FLOAT delz = ztmp - x(j,2);
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
const int ijparam = d_elem2param(itype,jtype,jtype);
if (rsq >= d_params[ijparam].cutsq) continue;
twobody(d_params[ijparam],rsq,fpair,eflag,evdwl);
fxtmpi += delx*fpair;
fytmpi += dely*fpair;
fztmpi += delz*fpair;
a_f(j,0) -= delx*fpair;
a_f(j,1) -= dely*fpair;
a_f(j,2) -= delz*fpair;
if (EVFLAG) {
if (eflag) ev.evdwl += evdwl;
if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,evdwl,fpair,delx,dely,delz);
}
}
const int jnumm1 = jnum - 1;
for (int jj = 0; jj < jnumm1; jj++) {
int j = d_neighbors(i,jj);
j &= NEIGHMASK;
const int jtype = d_map[type[j]];
const int ijparam = d_elem2param(itype,jtype,jtype);
delr1[0] = x(j,0) - xtmp;
delr1[1] = x(j,1) - ytmp;
delr1[2] = x(j,2) - ztmp;
const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
if (rsq1 >= d_params[ijparam].cutsq) continue;
F_FLOAT fxtmpj = 0.0;
F_FLOAT fytmpj = 0.0;
F_FLOAT fztmpj = 0.0;
for (int kk = jj+1; kk < jnum; kk++) {
int k = d_neighbors(i,kk);
k &= NEIGHMASK;
const int ktype = d_map[type[k]];
const int ikparam = d_elem2param(itype,ktype,ktype);
const int ijkparam = d_elem2param(itype,jtype,ktype);
delr2[0] = x(k,0) - xtmp;
delr2[1] = x(k,1) - ytmp;
delr2[2] = x(k,2) - ztmp;
const F_FLOAT rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
if (rsq2 >= d_params[ikparam].cutsq) continue;
threebody(d_params[ijparam],d_params[ikparam],d_params[ijkparam],
rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
fxtmpi -= fj[0] + fk[0];
fytmpi -= fj[1] + fk[1];
fztmpi -= fj[2] + fk[2];
fxtmpj += fj[0];
fytmpj += fj[1];
fztmpj += fj[2];
a_f(k,0) += fk[0];
a_f(k,1) += fk[1];
a_f(k,2) += fk[2];
if (EVFLAG) {
if (eflag) ev.evdwl += evdwl;
if (vflag_either || eflag_atom) this->template ev_tally3<NEIGHFLAG>(ev,i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
}
}
a_f(j,0) += fxtmpj;
a_f(j,1) += fytmpj;
a_f(j,2) += fztmpj;
}
a_f(i,0) += fxtmpi;
a_f(i,1) += fytmpi;
a_f(i,2) += fztmpi;
}
template<class DeviceType>
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeHalf<NEIGHFLAG,EVFLAG>, const int &ii) const {
EV_FLOAT ev;
this->template operator()<NEIGHFLAG,EVFLAG>(TagPairSWComputeHalf<NEIGHFLAG,EVFLAG>(), ii, ev);
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeFullA<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
F_FLOAT delr1[3],delr2[3],fj[3],fk[3];
F_FLOAT evdwl = 0.0;
F_FLOAT fpair = 0.0;
const int i = d_ilist[ii];
const tagint itag = tag[i];
const int itype = d_map[type[i]];
const X_FLOAT xtmp = x(i,0);
const X_FLOAT ytmp = x(i,1);
const X_FLOAT ztmp = x(i,2);
// two-body interactions
const int jnum = d_numneigh[i];
F_FLOAT fxtmpi = 0.0;
F_FLOAT fytmpi = 0.0;
F_FLOAT fztmpi = 0.0;
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors(i,jj);
j &= NEIGHMASK;
const tagint jtag = tag[j];
const int jtype = d_map[type[j]];
const X_FLOAT delx = xtmp - x(j,0);
const X_FLOAT dely = ytmp - x(j,1);
const X_FLOAT delz = ztmp - x(j,2);
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
const int ijparam = d_elem2param(itype,jtype,jtype);
if (rsq >= d_params[ijparam].cutsq) continue;
twobody(d_params[ijparam],rsq,fpair,eflag,evdwl);
fxtmpi += delx*fpair;
fytmpi += dely*fpair;
fztmpi += delz*fpair;
if (EVFLAG) {
if (eflag) ev.evdwl += 0.5*evdwl;
if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,evdwl,fpair,delx,dely,delz);
}
}
const int jnumm1 = jnum - 1;
for (int jj = 0; jj < jnumm1; jj++) {
int j = d_neighbors(i,jj);
j &= NEIGHMASK;
const int jtype = d_map[type[j]];
const int ijparam = d_elem2param(itype,jtype,jtype);
delr1[0] = x(j,0) - xtmp;
delr1[1] = x(j,1) - ytmp;
delr1[2] = x(j,2) - ztmp;
const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
if (rsq1 >= d_params[ijparam].cutsq) continue;
for (int kk = jj+1; kk < jnum; kk++) {
int k = d_neighbors(i,kk);
k &= NEIGHMASK;
const int ktype = d_map[type[k]];
const int ikparam = d_elem2param(itype,ktype,ktype);
const int ijkparam = d_elem2param(itype,jtype,ktype);
delr2[0] = x(k,0) - xtmp;
delr2[1] = x(k,1) - ytmp;
delr2[2] = x(k,2) - ztmp;
const F_FLOAT rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
if (rsq2 >= d_params[ikparam].cutsq) continue;
threebody(d_params[ijparam],d_params[ikparam],d_params[ijkparam],
rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
fxtmpi -= fj[0] + fk[0];
fytmpi -= fj[1] + fk[1];
fztmpi -= fj[2] + fk[2];
if (EVFLAG) {
if (eflag) ev.evdwl += evdwl;
if (vflag_either || eflag_atom) this->template ev_tally3<NEIGHFLAG>(ev,i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
}
}
}
f(i,0) += fxtmpi;
f(i,1) += fytmpi;
f(i,2) += fztmpi;
}
template<class DeviceType>
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeFullA<NEIGHFLAG,EVFLAG>, const int &ii) const {
EV_FLOAT ev;
this->template operator()<NEIGHFLAG,EVFLAG>(TagPairSWComputeFullA<NEIGHFLAG,EVFLAG>(), ii, ev);
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeFullB<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
F_FLOAT delr1[3],delr2[3],fj[3],fk[3];
F_FLOAT evdwl = 0.0;
F_FLOAT fpair = 0.0;
const int i = d_ilist[ii];
const int itype = d_map[type[i]];
const X_FLOAT xtmpi = x(i,0);
const X_FLOAT ytmpi = x(i,1);
const X_FLOAT ztmpi = x(i,2);
const int jnum = d_numneigh[i];
F_FLOAT fxtmpi = 0.0;
F_FLOAT fytmpi = 0.0;
F_FLOAT fztmpi = 0.0;
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors(i,jj);
j &= NEIGHMASK;
if (j >= nlocal) continue;
const int jtype = d_map[type[j]];
const int jiparam = d_elem2param(jtype,itype,itype);
const X_FLOAT xtmpj = x(j,0);
const X_FLOAT ytmpj = x(j,1);
const X_FLOAT ztmpj = x(j,2);
delr1[0] = xtmpi - xtmpj;
delr1[1] = ytmpi - ytmpj;
delr1[2] = ztmpi - ztmpj;
const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
if (rsq1 >= d_params[jiparam].cutsq) continue;
const int j_jnum = d_numneigh[j];
for (int kk = 0; kk < j_jnum; kk++) {
int k = d_neighbors(j,kk);
k &= NEIGHMASK;
if (k == i) continue;
const int ktype = d_map[type[k]];
const int jkparam = d_elem2param(jtype,ktype,ktype);
const int jikparam = d_elem2param(jtype,itype,ktype);
delr2[0] = x(k,0) - xtmpj;
delr2[1] = x(k,1) - ytmpj;
delr2[2] = x(k,2) - ztmpj;
const F_FLOAT rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
if (rsq2 >= d_params[jkparam].cutsq) continue;
if (vflag_atom)
threebody(d_params[jiparam],d_params[jkparam],d_params[jikparam],
rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
else
threebodyj(d_params[jiparam],d_params[jkparam],d_params[jikparam],
rsq1,rsq2,delr1,delr2,fj);
fxtmpi += fj[0];
fytmpi += fj[1];
fztmpi += fj[2];
if (EVFLAG)
if (vflag_atom || eflag_atom) ev_tally3_atom(ev,i,evdwl,0.0,fj,fk,delr1,delr2);
}
}
f(i,0) += fxtmpi;
f(i,1) += fytmpi;
f(i,2) += fztmpi;
}
template<class DeviceType>
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeFullB<NEIGHFLAG,EVFLAG>, const int &ii) const {
EV_FLOAT ev;
this->template operator()<NEIGHFLAG,EVFLAG>(TagPairSWComputeFullB<NEIGHFLAG,EVFLAG>(), ii, ev);
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
template<class DeviceType>
void PairSWKokkos<DeviceType>::coeff(int narg, char **arg)
{
PairSW::coeff(narg,arg);
// sync map
int n = atom->ntypes;
DAT::tdual_int_1d k_map = DAT::tdual_int_1d("pair:map",n+1);
HAT::t_int_1d h_map = k_map.h_view;
for (int i = 1; i <= n; i++)
h_map[i] = map[i];
k_map.template modify<LMPHostType>();
k_map.template sync<DeviceType>();
d_map = k_map.d_view;
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
template<class DeviceType>
void PairSWKokkos<DeviceType>::init_style()
{
PairSW::init_style();
// irequest = neigh request made by parent class
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;
// always request a full neighbor list
if (neighflag == FULL || neighflag == HALF || neighflag == HALFTHREAD) {
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full_cluster = 0;
if (neighflag == FULL)
neighbor->requests[irequest]->ghost = 1;
else
neighbor->requests[irequest]->ghost = 0;
} else {
error->all(FLERR,"Cannot use chosen neighbor list style with pair sw/kk");
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void PairSWKokkos<DeviceType>::setup_params()
{
PairSW::setup_params();
// sync elem2param and params
tdual_int_3d k_elem2param = tdual_int_3d("pair:elem2param",nelements,nelements,nelements);
t_host_int_3d h_elem2param = k_elem2param.h_view;
tdual_param_1d k_params = tdual_param_1d("pair:params",nparams);
t_host_param_1d h_params = k_params.h_view;
for (int i = 0; i < nelements; i++)
for (int j = 0; j < nelements; j++)
for (int k = 0; k < nelements; k++)
h_elem2param(i,j,k) = elem2param[i][j][k];
for (int m = 0; m < nparams; m++)
h_params[m] = params[m];
k_elem2param.template modify<LMPHostType>();
k_elem2param.template sync<DeviceType>();
k_params.template modify<LMPHostType>();
k_params.template sync<DeviceType>();
d_elem2param = k_elem2param.d_view;
d_params = k_params.d_view;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void PairSWKokkos<DeviceType>::twobody(const Param& param, const F_FLOAT& rsq, F_FLOAT& fforce,
const int& eflag, F_FLOAT& eng) const
{
F_FLOAT r,rinvsq,rp,rq,rainv,rainvsq,expsrainv;
r = sqrt(rsq);
rinvsq = 1.0/rsq;
rp = pow(r,-param.powerp);
rq = pow(r,-param.powerq);
rainv = 1.0 / (r - param.cut);
rainvsq = rainv*rainv*r;
expsrainv = exp(param.sigma * rainv);
fforce = (param.c1*rp - param.c2*rq +
(param.c3*rp -param.c4*rq) * rainvsq) * expsrainv * rinvsq;
if (eflag) eng = (param.c5*rp - param.c6*rq) * expsrainv;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void PairSWKokkos<DeviceType>::threebody(const Param& paramij, const Param& paramik, const Param& paramijk,
const F_FLOAT& rsq1, const F_FLOAT& rsq2,
F_FLOAT *delr1, F_FLOAT *delr2,
F_FLOAT *fj, F_FLOAT *fk, const int& eflag, F_FLOAT& eng) const
{
F_FLOAT r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1;
F_FLOAT r2,rinvsq2,rainv2,gsrainv2,gsrainvsq2,expgsrainv2;
F_FLOAT rinv12,cs,delcs,delcssq,facexp,facrad,frad1,frad2;
F_FLOAT facang,facang12,csfacang,csfac1,csfac2;
r1 = sqrt(rsq1);
rinvsq1 = 1.0/rsq1;
rainv1 = 1.0/(r1 - paramij.cut);
gsrainv1 = paramij.sigma_gamma * rainv1;
gsrainvsq1 = gsrainv1*rainv1/r1;
expgsrainv1 = exp(gsrainv1);
r2 = sqrt(rsq2);
rinvsq2 = 1.0/rsq2;
rainv2 = 1.0/(r2 - paramik.cut);
gsrainv2 = paramik.sigma_gamma * rainv2;
gsrainvsq2 = gsrainv2*rainv2/r2;
expgsrainv2 = exp(gsrainv2);
rinv12 = 1.0/(r1*r2);
cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv12;
delcs = cs - paramijk.costheta;
delcssq = delcs*delcs;
facexp = expgsrainv1*expgsrainv2;
// facrad = sqrt(paramij.lambda_epsilon*paramik.lambda_epsilon) *
// facexp*delcssq;
facrad = paramijk.lambda_epsilon * facexp*delcssq;
frad1 = facrad*gsrainvsq1;
frad2 = facrad*gsrainvsq2;
facang = paramijk.lambda_epsilon2 * facexp*delcs;
facang12 = rinv12*facang;
csfacang = cs*facang;
csfac1 = rinvsq1*csfacang;
fj[0] = delr1[0]*(frad1+csfac1)-delr2[0]*facang12;
fj[1] = delr1[1]*(frad1+csfac1)-delr2[1]*facang12;
fj[2] = delr1[2]*(frad1+csfac1)-delr2[2]*facang12;
csfac2 = rinvsq2*csfacang;
fk[0] = delr2[0]*(frad2+csfac2)-delr1[0]*facang12;
fk[1] = delr2[1]*(frad2+csfac2)-delr1[1]*facang12;
fk[2] = delr2[2]*(frad2+csfac2)-delr1[2]*facang12;
if (eflag) eng = facrad;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void PairSWKokkos<DeviceType>::threebodyj(const Param& paramij, const Param& paramik, const Param& paramijk,
const F_FLOAT& rsq1, const F_FLOAT& rsq2, F_FLOAT *delr1, F_FLOAT *delr2, F_FLOAT *fj) const
{
F_FLOAT r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1;
F_FLOAT r2, rainv2, gsrainv2, expgsrainv2;
F_FLOAT rinv12,cs,delcs,delcssq,facexp,facrad,frad1;
F_FLOAT facang,facang12,csfacang,csfac1;
r1 = sqrt(rsq1);
rinvsq1 = 1.0/rsq1;
rainv1 = 1.0/(r1 - paramij.cut);
gsrainv1 = paramij.sigma_gamma * rainv1;
gsrainvsq1 = gsrainv1*rainv1/r1;
expgsrainv1 = exp(gsrainv1);
r2 = sqrt(rsq2);
rainv2 = 1.0/(r2 - paramik.cut);
gsrainv2 = paramik.sigma_gamma * rainv2;
expgsrainv2 = exp(gsrainv2);
rinv12 = 1.0/(r1*r2);
cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv12;
delcs = cs - paramijk.costheta;
delcssq = delcs*delcs;
facexp = expgsrainv1*expgsrainv2;
// facrad = sqrt(paramij.lambda_epsilon*paramik.lambda_epsilon) *
// facexp*delcssq;
facrad = paramijk.lambda_epsilon * facexp*delcssq;
frad1 = facrad*gsrainvsq1;
facang = paramijk.lambda_epsilon2 * facexp*delcs;
facang12 = rinv12*facang;
csfacang = cs*facang;
csfac1 = rinvsq1*csfacang;
fj[0] = delr1[0]*(frad1+csfac1)-delr2[0]*facang12;
fj[1] = delr1[1]*(frad1+csfac1)-delr2[1]*facang12;
fj[2] = delr1[2]*(frad1+csfac1)-delr2[2]*facang12;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void PairSWKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
const F_FLOAT &dely, const F_FLOAT &delz) const
{
const int VFLAG = vflag_either;
// The eatom and vatom arrays are atomic for half/thread neighbor list
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
if (eflag_atom) {
const E_FLOAT epairhalf = 0.5 * epair;
v_eatom[i] += epairhalf;
if (NEIGHFLAG != FULL)
v_eatom[j] += epairhalf;
}
if (VFLAG) {
const E_FLOAT v0 = delx*delx*fpair;
const E_FLOAT v1 = dely*dely*fpair;
const E_FLOAT v2 = delz*delz*fpair;
const E_FLOAT v3 = delx*dely*fpair;
const E_FLOAT v4 = delx*delz*fpair;
const E_FLOAT v5 = dely*delz*fpair;
if (vflag_global) {
if (NEIGHFLAG != FULL) {
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 {
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) {
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 (NEIGHFLAG != FULL) {
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;
}
}
}
}
/* ----------------------------------------------------------------------
tally eng_vdwl and virial into global and per-atom accumulators
called by SW and hbond potentials, newton_pair is always on
virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk
------------------------------------------------------------------------- */
template<class DeviceType>
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void PairSWKokkos<DeviceType>::ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k,
const F_FLOAT &evdwl, const F_FLOAT &ecoul,
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const
{
F_FLOAT epairthird,v[6];
const int VFLAG = vflag_either;
// The eatom and vatom arrays are atomic for half/thread neighbor list
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
if (eflag_atom) {
epairthird = THIRD * (evdwl + ecoul);
v_eatom[i] += epairthird;
if (NEIGHFLAG != FULL) {
v_eatom[j] += epairthird;
v_eatom[k] += epairthird;
}
}
if (VFLAG) {
v[0] = drji[0]*fj[0] + drki[0]*fk[0];
v[1] = drji[1]*fj[1] + drki[1]*fk[1];
v[2] = drji[2]*fj[2] + drki[2]*fk[2];
v[3] = drji[0]*fj[1] + drki[0]*fk[1];
v[4] = drji[0]*fj[2] + drki[0]*fk[2];
v[5] = drji[1]*fj[2] + drki[1]*fk[2];
if (vflag_global) {
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];
}
if (vflag_atom) {
v_vatom(i,0) += THIRD*v[0]; v_vatom(i,1) += THIRD*v[1];
v_vatom(i,2) += THIRD*v[2]; v_vatom(i,3) += THIRD*v[3];
v_vatom(i,4) += THIRD*v[4]; v_vatom(i,5) += THIRD*v[5];
if (NEIGHFLAG != FULL) {
v_vatom(j,0) += THIRD*v[0]; v_vatom(j,1) += THIRD*v[1];
v_vatom(j,2) += THIRD*v[2]; v_vatom(j,3) += THIRD*v[3];
v_vatom(j,4) += THIRD*v[4]; v_vatom(j,5) += THIRD*v[5];
v_vatom(k,0) += THIRD*v[0]; v_vatom(k,1) += THIRD*v[1];
v_vatom(k,2) += THIRD*v[2]; v_vatom(k,3) += THIRD*v[3];
v_vatom(k,4) += THIRD*v[4]; v_vatom(k,5) += THIRD*v[5];
}
}
}
}
/* ----------------------------------------------------------------------
tally eng_vdwl and virial into global and per-atom accumulators
called by SW and hbond potentials, newton_pair is always on
virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk
------------------------------------------------------------------------- */
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void PairSWKokkos<DeviceType>::ev_tally3_atom(EV_FLOAT &ev, const int &i,
const F_FLOAT &evdwl, const F_FLOAT &ecoul,
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const
{
F_FLOAT epairthird,v[6];
const int VFLAG = vflag_either;
if (eflag_atom) {
epairthird = THIRD * (evdwl + ecoul);
d_eatom[i] += epairthird;
}
if (VFLAG) {
v[0] = drji[0]*fj[0] + drki[0]*fk[0];
v[1] = drji[1]*fj[1] + drki[1]*fk[1];
v[2] = drji[2]*fj[2] + drki[2]*fk[2];
v[3] = drji[0]*fj[1] + drki[0]*fk[1];
v[4] = drji[0]*fj[2] + drki[0]*fk[2];
v[5] = drji[1]*fj[2] + drki[1]*fk[2];
if (vflag_atom) {
d_vatom(i,0) += THIRD*v[0]; d_vatom(i,1) += THIRD*v[1];
d_vatom(i,2) += THIRD*v[2]; d_vatom(i,3) += THIRD*v[3];
d_vatom(i,4) += THIRD*v[4]; d_vatom(i,5) += THIRD*v[5];
}
}
}
namespace LAMMPS_NS {
template class PairSWKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class PairSWKokkos<LMPHostType>;
#endif
}
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