Homec4science
Diffusion lammps (master) Browse

lammps/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp
7dfc6b7eab71master

Last Change
Raw File

pair_lj_long_tip4p_long_omp.cpp
View Options

/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
This software is distributed under the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include <math.h>
#include "pair_lj_long_tip4p_long_omp.h"
#include "atom.h"
#include "domain.h"
#include "comm.h"
#include "math_vector.h"
#include "force.h"
#include "neighbor.h"
#include "error.h"
#include "memory.h"
#include "neigh_list.h"
#include "suffix.h"
using namespace LAMMPS_NS;
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
/* ---------------------------------------------------------------------- */
PairLJLongTIP4PLongOMP::PairLJLongTIP4PLongOMP(LAMMPS *lmp) :
PairLJLongTIP4PLong(lmp), ThrOMP(lmp, THR_PAIR)
{
suffix_flag |= Suffix::OMP;
respa_enable = 1;
cut_respa = NULL;
newsite_thr = NULL;
hneigh_thr = NULL;
tip4pflag = dispersionflag = 1;
no_virial_fdotr_compute = 1;
single_enable = 0;
nmax = 0;
}
/* ---------------------------------------------------------------------- */
PairLJLongTIP4PLongOMP::~PairLJLongTIP4PLongOMP()
{
memory->destroy(hneigh_thr);
memory->destroy(newsite_thr);
}
/* ---------------------------------------------------------------------- */
void PairLJLongTIP4PLongOMP::compute(int eflag, int vflag)
{
if (eflag || vflag) {
ev_setup(eflag,vflag);
} else evflag = vflag_fdotr = 0;
// reallocate hneigh_thr & newsite_thr if necessary
// initialize hneigh_thr[0] to -1 on steps when reneighboring occured
// initialize hneigh_thr[2] to 0 every step
const int nlocal = atom->nlocal;
const int nall = nlocal + atom->nghost;
if (atom->nmax > nmax) {
nmax = atom->nmax;
memory->destroy(hneigh_thr);
memory->create(hneigh_thr,nmax,"pair:hneigh_thr");
memory->destroy(newsite_thr);
memory->create(newsite_thr,nmax,"pair:newsite_thr");
}
int i;
// tag entire list as completely invalid after a neighbor
// list update, since that can change the order of atoms.
if (neighbor->ago == 0)
for (i = 0; i < nall; i++) hneigh_thr[i].a = -1;
// indicate that the coordinates for the M point need to
// be updated. this needs to be done in every step.
for (i = 0; i < nall; i++) hneigh_thr[i].t = 0;
const int order1 = ewald_order&(1<<1);
const int order6 = ewald_order&(1<<6);
const int nthreads = comm->nthreads;
const int inum = list->inum;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
{
int ifrom, ito, tid;
loop_setup_thr(ifrom, ito, tid, inum, nthreads);
ThrData *thr = fix->get_thr(tid);
thr->timer(Timer::START);
ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
if (order6) {
if (order1) {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,0,0,1,1>(ifrom, ito, thr);
else eval<1,1,0,0,0,1,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,0,0,1,1>(ifrom, ito, thr);
else eval<1,0,0,0,0,1,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,0,0,1,1>(ifrom, ito, thr);
else eval<0,0,0,0,0,1,1>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,1,0,1,1>(ifrom, ito, thr);
else eval<1,1,0,1,0,1,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,1,0,1,1>(ifrom, ito, thr);
else eval<1,0,0,1,0,1,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,1,0,1,1>(ifrom, ito, thr);
else eval<0,0,0,1,0,1,1>(ifrom, ito, thr);
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,0,1,1,1>(ifrom, ito, thr);
else eval<1,1,0,0,1,1,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,0,1,1,1>(ifrom, ito, thr);
else eval<1,0,0,0,1,1,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,0,1,1,1>(ifrom, ito, thr);
else eval<0,0,0,0,1,1,1>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,1,1,1,1>(ifrom, ito, thr);
else eval<1,1,0,1,1,1,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,1,1,1,1>(ifrom, ito, thr);
else eval<1,0,0,1,1,1,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,1,1,1,1>(ifrom, ito, thr);
else eval<0,0,0,1,1,1,1>(ifrom, ito, thr);
}
}
}
} else {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,0,0,0,1>(ifrom, ito, thr);
else eval<1,1,0,0,0,0,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,0,0,0,1>(ifrom, ito, thr);
else eval<1,0,0,0,0,0,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,0,0,0,1>(ifrom, ito, thr);
else eval<0,0,0,0,0,0,1>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,1,0,0,1>(ifrom, ito, thr);
else eval<1,1,0,1,0,0,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,1,0,0,1>(ifrom, ito, thr);
else eval<1,0,0,1,0,0,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,1,0,0,1>(ifrom, ito, thr);
else eval<0,0,0,1,0,0,1>(ifrom, ito, thr);
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,0,1,0,1>(ifrom, ito, thr);
else eval<1,1,0,0,1,0,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,0,1,0,1>(ifrom, ito, thr);
else eval<1,0,0,0,1,0,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,0,1,0,1>(ifrom, ito, thr);
else eval<0,0,0,0,1,0,1>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,1,1,0,1>(ifrom, ito, thr);
else eval<1,1,0,1,1,0,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,1,1,0,1>(ifrom, ito, thr);
else eval<1,0,0,1,1,0,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,1,1,0,1>(ifrom, ito, thr);
else eval<0,0,0,1,1,0,1>(ifrom, ito, thr);
}
}
}
}
} else {
if (order1) {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,0,0,1,0>(ifrom, ito, thr);
else eval<1,1,0,0,0,1,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,0,0,1,0>(ifrom, ito, thr);
else eval<1,0,0,0,0,1,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,0,0,1,0>(ifrom, ito, thr);
else eval<0,0,0,0,0,1,0>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,1,0,1,0>(ifrom, ito, thr);
else eval<1,1,0,1,0,1,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,1,0,1,0>(ifrom, ito, thr);
else eval<1,0,0,1,0,1,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,1,0,1,0>(ifrom, ito, thr);
else eval<0,0,0,1,0,1,0>(ifrom, ito, thr);
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,0,1,1,0>(ifrom, ito, thr);
else eval<1,1,0,0,1,1,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,0,1,1,0>(ifrom, ito, thr);
else eval<1,0,0,0,1,1,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,0,1,1,0>(ifrom, ito, thr);
else eval<0,0,0,0,1,1,0>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,1,1,1,0>(ifrom, ito, thr);
else eval<1,1,0,1,1,1,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,1,1,1,0>(ifrom, ito, thr);
else eval<1,0,0,1,1,1,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,1,1,1,0>(ifrom, ito, thr);
else eval<0,0,0,1,1,1,0>(ifrom, ito, thr);
}
}
}
} else {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,0,0,0,0>(ifrom, ito, thr);
else eval<1,1,0,0,0,0,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,0,0,0,0>(ifrom, ito, thr);
else eval<1,0,0,0,0,0,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,0,0,0,0>(ifrom, ito, thr);
else eval<0,0,0,0,0,0,0>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,1,0,0,0>(ifrom, ito, thr);
else eval<1,1,0,1,0,0,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,1,0,0,0>(ifrom, ito, thr);
else eval<1,0,0,1,0,0,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,1,0,0,0>(ifrom, ito, thr);
else eval<0,0,0,1,0,0,0>(ifrom, ito, thr);
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,0,1,0,0>(ifrom, ito, thr);
else eval<1,1,0,0,1,0,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,0,1,0,0>(ifrom, ito, thr);
else eval<1,0,0,0,1,0,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,0,1,0,0>(ifrom, ito, thr);
else eval<0,0,0,0,1,0,0>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,1,1,0,0>(ifrom, ito, thr);
else eval<1,1,0,1,1,0,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,1,1,0,0>(ifrom, ito, thr);
else eval<1,0,0,1,1,0,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,1,1,0,0>(ifrom, ito, thr);
else eval<0,0,0,1,1,0,0>(ifrom, ito, thr);
}
}
}
}
}
thr->timer(Timer::PAIR);
reduce_thr(this, eflag, vflag, thr);
} // end of omp parallel region
}
/* ---------------------------------------------------------------------- */
void PairLJLongTIP4PLongOMP::compute_inner()
{
// reallocate hneigh_thr & newsite_thr if necessary
// initialize hneigh_thr[0] to -1 on steps when reneighboring occured
// initialize hneigh_thr[2] to 0 every step
const int nall = atom->nlocal + atom->nghost;
if (atom->nmax > nmax) {
nmax = atom->nmax;
memory->destroy(hneigh_thr);
memory->create(hneigh_thr,nmax,"pair:hneigh_thr");
memory->destroy(newsite_thr);
memory->create(newsite_thr,nmax,"pair:newsite_thr");
}
int i;
// tag entire list as completely invalid after a neighbor
// list update, since that can change the order of atoms.
if (neighbor->ago == 0)
for (i = 0; i < nall; i++) hneigh_thr[i].a = -1;
// indicate that the coordinates for the M point need to
// be updated. this needs to be done in every step.
for (i = 0; i < nall; i++) hneigh_thr[i].t = 0;
const int nthreads = comm->nthreads;
const int inum = list->inum_inner;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
int ifrom, ito, tid;
loop_setup_thr(ifrom, ito, tid, inum, nthreads);
ThrData *thr = fix->get_thr(tid);
thr->timer(Timer::START);
ev_setup_thr(0, 0, nall, 0, 0, thr);
eval_inner(ifrom, ito, thr);
thr->timer(Timer::PAIR);
} // end of omp parallel region
}
/* ---------------------------------------------------------------------- */
void PairLJLongTIP4PLongOMP::compute_middle()
{
const int nall = atom->nlocal + atom->nghost;
const int nthreads = comm->nthreads;
const int inum = list->inum_middle;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
int ifrom, ito, tid;
loop_setup_thr(ifrom, ito, tid, inum, nthreads);
ThrData *thr = fix->get_thr(tid);
thr->timer(Timer::START);
ev_setup_thr(0, 0, nall, 0, 0, thr);
eval_middle(ifrom, ito, thr);
thr->timer(Timer::PAIR);
} // end of omp parallel region
}
/* ---------------------------------------------------------------------- */
void PairLJLongTIP4PLongOMP::compute_outer(int eflag, int vflag)
{
if (eflag || vflag) {
ev_setup(eflag,vflag);
} else evflag = vflag_fdotr = 0;
const int order1 = ewald_order&(1<<1);
const int order6 = ewald_order&(1<<6);
const int nall = atom->nlocal + atom->nghost;
// reallocate hneigh_thr & newsite_thr if necessary
// initialize hneigh_thr[0] to -1 on steps when reneighboring occured
// initialize hneigh_thr[2] to 0 every step
if (atom->nmax > nmax) {
nmax = atom->nmax;
memory->destroy(hneigh_thr);
memory->create(hneigh_thr,nmax,"pair:hneigh_thr");
memory->destroy(newsite_thr);
memory->create(newsite_thr,nmax,"pair:newsite_thr");
}
int i;
// tag entire list as completely invalid after a neighbor
// list update, since that can change the order of atoms.
if (neighbor->ago == 0) {
for (i = 0; i < nall; i++) hneigh_thr[i].a = -1;
// indicate that the coordinates for the M point need to
// be updated. this needs to be done only if neighbor list
// has been updated in compute_outer
for (i = 0; i < nall; i++) hneigh_thr[i].t = 0;
}
const int nthreads = comm->nthreads;
const int inum = list->inum;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
{
int ifrom, ito, tid;
loop_setup_thr(ifrom, ito, tid, inum, nthreads);
ThrData *thr = fix->get_thr(tid);
thr->timer(Timer::START);
ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
if (order6) {
if (order1) {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,0,0,1,1>(ifrom, ito, thr);
else eval_outer<1,1,0,0,0,1,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,0,0,1,1>(ifrom, ito, thr);
else eval_outer<1,0,0,0,0,1,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,0,0,1,1>(ifrom, ito, thr);
else eval_outer<0,0,0,0,0,1,1>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,1,0,1,1>(ifrom, ito, thr);
else eval_outer<1,1,0,1,0,1,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,1,0,1,1>(ifrom, ito, thr);
else eval_outer<1,0,0,1,0,1,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,1,0,1,1>(ifrom, ito, thr);
else eval_outer<0,0,0,1,0,1,1>(ifrom, ito, thr);
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,0,1,1,1>(ifrom, ito, thr);
else eval_outer<1,1,0,0,1,1,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,0,1,1,1>(ifrom, ito, thr);
else eval_outer<1,0,0,0,1,1,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,0,1,1,1>(ifrom, ito, thr);
else eval_outer<0,0,0,0,1,1,1>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,1,1,1,1>(ifrom, ito, thr);
else eval_outer<1,1,0,1,1,1,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,1,1,1,1>(ifrom, ito, thr);
else eval_outer<1,0,0,1,1,1,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,1,1,1,1>(ifrom, ito, thr);
else eval_outer<0,0,0,1,1,1,1>(ifrom, ito, thr);
}
}
}
} else {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,0,0,0,1>(ifrom, ito, thr);
else eval_outer<1,1,0,0,0,0,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,0,0,0,1>(ifrom, ito, thr);
else eval_outer<1,0,0,0,0,0,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,0,0,0,1>(ifrom, ito, thr);
else eval_outer<0,0,0,0,0,0,1>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,1,0,0,1>(ifrom, ito, thr);
else eval_outer<1,1,0,1,0,0,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,1,0,0,1>(ifrom, ito, thr);
else eval_outer<1,0,0,1,0,0,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,1,0,0,1>(ifrom, ito, thr);
else eval_outer<0,0,0,1,0,0,1>(ifrom, ito, thr);
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,0,1,0,1>(ifrom, ito, thr);
else eval_outer<1,1,0,0,1,0,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,0,1,0,1>(ifrom, ito, thr);
else eval_outer<1,0,0,0,1,0,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,0,1,0,1>(ifrom, ito, thr);
else eval_outer<0,0,0,0,1,0,1>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,1,1,0,1>(ifrom, ito, thr);
else eval_outer<1,1,0,1,1,0,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,1,1,0,1>(ifrom, ito, thr);
else eval_outer<1,0,0,1,1,0,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,1,1,0,1>(ifrom, ito, thr);
else eval_outer<0,0,0,1,1,0,1>(ifrom, ito, thr);
}
}
}
}
} else {
if (order1) {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,0,0,1,0>(ifrom, ito, thr);
else eval_outer<1,1,0,0,0,1,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,0,0,1,0>(ifrom, ito, thr);
else eval_outer<1,0,0,0,0,1,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,0,0,1,0>(ifrom, ito, thr);
else eval_outer<0,0,0,0,0,1,0>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,1,0,1,0>(ifrom, ito, thr);
else eval_outer<1,1,0,1,0,1,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,1,0,1,0>(ifrom, ito, thr);
else eval_outer<1,0,0,1,0,1,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,1,0,1,0>(ifrom, ito, thr);
else eval_outer<0,0,0,1,0,1,0>(ifrom, ito, thr);
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,0,1,1,0>(ifrom, ito, thr);
else eval_outer<1,1,0,0,1,1,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,0,1,1,0>(ifrom, ito, thr);
else eval_outer<1,0,0,0,1,1,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,0,1,1,0>(ifrom, ito, thr);
else eval_outer<0,0,0,0,1,1,0>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,1,1,1,0>(ifrom, ito, thr);
else eval_outer<1,1,0,1,1,1,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,1,1,1,0>(ifrom, ito, thr);
else eval_outer<1,0,0,1,1,1,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,1,1,1,0>(ifrom, ito, thr);
else eval_outer<0,0,0,1,1,1,0>(ifrom, ito, thr);
}
}
}
} else {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,0,0,0,0>(ifrom, ito, thr);
else eval_outer<1,1,0,0,0,0,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,0,0,0,0>(ifrom, ito, thr);
else eval_outer<1,0,0,0,0,0,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,0,0,0,0>(ifrom, ito, thr);
else eval_outer<0,0,0,0,0,0,0>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,1,0,0,0>(ifrom, ito, thr);
else eval_outer<1,1,0,1,0,0,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,1,0,0,0>(ifrom, ito, thr);
else eval_outer<1,0,0,1,0,0,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,1,0,0,0>(ifrom, ito, thr);
else eval_outer<0,0,0,1,0,0,0>(ifrom, ito, thr);
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,0,1,0,0>(ifrom, ito, thr);
else eval_outer<1,1,0,0,1,0,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,0,1,0,0>(ifrom, ito, thr);
else eval_outer<1,0,0,0,1,0,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,0,1,0,0>(ifrom, ito, thr);
else eval_outer<0,0,0,0,1,0,0>(ifrom, ito, thr);
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) eval_outer<1,1,1,1,1,0,0>(ifrom, ito, thr);
else eval_outer<1,1,0,1,1,0,0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval_outer<1,0,1,1,1,0,0>(ifrom, ito, thr);
else eval_outer<1,0,0,1,1,0,0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval_outer<0,0,1,1,1,0,0>(ifrom, ito, thr);
else eval_outer<0,0,0,1,1,0,0>(ifrom, ito, thr);
}
}
}
}
}
thr->timer(Timer::PAIR);
reduce_thr(this, eflag, vflag, thr);
} // end of omp parallel region
}
/* ---------------------------------------------------------------------- */
template < const int EVFLAG, const int EFLAG,
const int NEWTON_PAIR, const int CTABLE, const int LJTABLE, const int ORDER1, const int ORDER6 >
void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
{
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
const double * _noalias const q = atom->q;
const int * _noalias const type = atom->type;
const tagint * _noalias const tag = atom->tag;
const int nlocal = atom->nlocal;
const double * _noalias const special_coul = force->special_coul;
const double * _noalias const special_lj = force->special_lj;
const double qqrd2e = force->qqrd2e;
const double cut_coulsqplus = (cut_coul+2.0*qdist)*(cut_coul+2.0*qdist);
const int vflag = vflag_global || vflag_atom;
int i,j,ii,jj,jnum,itype,jtype,itable;
int n,vlist[6];
int key;
int iH1,iH2,jH1,jH2;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fxtmp,fytmp,fztmp,evdwl,ecoul;
double fraction,table;
double r,r2inv,forcecoul,forcelj,cforce;
double factor_coul;
double grij,expm2,prefactor,t,erfc;
double fOx,fOy,fOz,fHx,fHy,fHz,fdx,fdy,fdz,v[6];
dbl3_t x1,x2,xH1,xH2;
int *ilist,*jlist,*numneigh,**firstneigh;
double rsq;
evdwl = ecoul = 0.0;
int ni;
double *lj1i, *lj2i, *lj3i, *lj4i, *offseti;
double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// loop over neighbors of my atoms
for (ii = iifrom; ii < iito; ++ii) {
i = ilist[ii];
qtmp = q[i];
xtmp = x[i].x;
ytmp = x[i].y;
ztmp = x[i].z;
itype = type[i];
if (itype == typeO) {
if (hneigh_thr[i].a < 0) {
iH1 = atom->map(tag[i] + 1);
iH2 = atom->map(tag[i] + 2);
if (iH1 == -1 || iH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (type[iH1] != typeH || type[iH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
// set iH1,iH2 to closest image to O
iH1 = domain->closest_image(i,iH1);
iH2 = domain->closest_image(i,iH2);
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
hneigh_thr[i].t = 1;
hneigh_thr[i].b = iH2;
hneigh_thr[i].a = iH1;
} else {
iH1 = hneigh_thr[i].a;
iH2 = hneigh_thr[i].b;
if (hneigh_thr[i].t == 0) {
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
hneigh_thr[i].t = 1;
}
}
x1 = newsite_thr[i];
} else x1 = x[i];
jlist = firstneigh[i];
jnum = numneigh[i];
fxtmp=fytmp=fztmp=0.0;
offseti = offset[itype];
lj1i = lj1[itype]; lj2i = lj2[itype]; lj3i = lj3[itype]; lj4i = lj4[itype];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
ni = sbmask(j);
factor_coul = special_coul[ni];
j &= NEIGHMASK;
delx = xtmp - x[j].x;
dely = ytmp - x[j].y;
delz = ztmp - x[j].z;
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
if (rsq < cut_ljsq[itype][jtype]) { // lj
r2inv = 1.0/rsq;
if (ORDER6) { // long-range lj
if (!LJTABLE || rsq <= tabinnerdispsq) {
register double rn = r2inv*r2inv*r2inv;
register double x2 = g2*rsq, a2 = 1.0/x2;
x2 = a2*exp(-x2)*lj4i[jtype];
if (ni == 0) {
forcelj =
(rn*=rn)*lj1i[jtype]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
if (EFLAG)
evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2;
}
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype];
if (EFLAG)
evdwl = f*rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[jtype];
}
}
else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k];
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) {
forcelj = (rn*=rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype];
if (EFLAG) evdwl = rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype];
}
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]+t*lj2i[jtype];
if (EFLAG) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype];
}
}
}
else { // cut lj
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) {
forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
if (EFLAG) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype];
}
else { // special case
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
if (EFLAG)
evdwl = f * (rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]);
}
}
forcelj *= r2inv;
fxtmp += delx*forcelj;
fytmp += dely*forcelj;
fztmp += delz*forcelj;
f[j].x -= delx*forcelj;
f[j].y -= dely*forcelj;
f[j].z -= delz*forcelj;
if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1,
evdwl,0.0,forcelj,delx,dely,delz,thr);
}
// adjust rsq and delxyz for off-site O charge(s)
// ADDITIONAL REQEUST REQUIRED HERE!!!!!
if (rsq < cut_coulsqplus) {
if (itype == typeO || jtype == typeO) {
if (jtype == typeO) {
if (hneigh_thr[j].a < 0) {
jH1 = atom->map(tag[j] + 1);
jH2 = atom->map(tag[j] + 2);
if (jH1 == -1 || jH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (type[jH1] != typeH || type[jH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
// set jH1,jH2 to closest image to O
jH1 = domain->closest_image(j,jH1);
jH2 = domain->closest_image(j,jH2);
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
hneigh_thr[j].t = 1;
hneigh_thr[j].b = jH2;
hneigh_thr[j].a = jH1;
} else {
jH1 = hneigh_thr[j].a;
jH2 = hneigh_thr[j].b;
if (hneigh_thr[j].t == 0) {
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
hneigh_thr[j].t = 1;
}
}
x2 = newsite_thr[j];
} else x2 = x[j];
delx = x1.x - x2.x;
dely = x1.y - x2.y;
delz = x1.z - x2.z;
rsq = delx*delx + dely*dely + delz*delz;
}
// test current rsq against cutoff and compute Coulombic force
if (rsq < cut_coulsq && ORDER1) {
r2inv = 1.0 / rsq;
if (!CTABLE || rsq <= tabinnersq) {
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
t = 1.0 / (1.0 + EWALD_P*grij);
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
prefactor = qqrd2e * qtmp*q[j]/r;
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
if (factor_coul < 1.0) {
forcecoul -= (1.0-factor_coul)*prefactor;
}
} else {
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
table = ctable[itable] + fraction*dctable[itable];
prefactor = qtmp*q[j] * table;
forcecoul -= (1.0-factor_coul)*prefactor;
}
}
cforce = forcecoul * r2inv;
//if (evflag) ev_tally(i,j,nlocal,newton_pair,
// evdwl,0.0,cforce,delx,dely,delz);
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
// force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
// f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
// preserves total force and torque on water molecule
// virial = sum(r x F) where each water's atoms are near xi and xj
// vlist stores 2,4,6 atoms whose forces contribute to virial
if (EVFLAG && vflag) {
n = 0;
key = 0;
}
if (itype != typeO) {
fxtmp += delx * cforce;
fytmp += dely * cforce;
fztmp += delz * cforce;
if (EVFLAG && vflag) {
v[0] = x[i].x * delx * cforce;
v[1] = x[i].y * dely * cforce;
v[2] = x[i].z * delz * cforce;
v[3] = x[i].x * dely * cforce;
v[4] = x[i].x * delz * cforce;
v[5] = x[i].y * delz * cforce;
vlist[n++] = i;
}
} else {
if (EVFLAG && vflag) key++;
fdx = delx*cforce;
fdy = dely*cforce;
fdz = delz*cforce;
fOx = fdx*(1 - alpha);
fOy = fdy*(1 - alpha);
fOz = fdz*(1 - alpha);
fHx = 0.5 * alpha * fdx;
fHy = 0.5 * alpha * fdy;
fHz = 0.5 * alpha * fdz;
fxtmp += fOx;
fytmp += fOy;
fztmp += fOz;
f[iH1].x += fHx;
f[iH1].y += fHy;
f[iH1].z += fHz;
f[iH2].x += fHx;
f[iH2].y += fHy;
f[iH2].z += fHz;
if (EVFLAG && vflag) {
xH1 = x[iH1];
xH2 = x[iH2];
v[0] = x[i].x*fOx + xH1.x*fHx + xH2.x*fHx;
v[1] = x[i].y*fOy + xH1.y*fHy + xH2.y*fHy;
v[2] = x[i].z*fOz + xH1.z*fHz + xH2.z*fHz;
v[3] = x[i].x*fOy + xH1.x*fHy + xH2.x*fHy;
v[4] = x[i].x*fOz + xH1.x*fHz + xH2.x*fHz;
v[5] = x[i].y*fOz + xH1.y*fHz + xH2.y*fHz;
vlist[n++] = i;
vlist[n++] = iH1;
vlist[n++] = iH2;
}
}
if (jtype != typeO) {
f[j].x -= delx * cforce;
f[j].y -= dely * cforce;
f[j].z -= delz * cforce;
if (EVFLAG && vflag) {
v[0] -= x[j].x * delx * cforce;
v[1] -= x[j].y * dely * cforce;
v[2] -= x[j].z * delz * cforce;
v[3] -= x[j].x * dely * cforce;
v[4] -= x[j].x * delz * cforce;
v[5] -= x[j].y * delz * cforce;
vlist[n++] = j;
}
} else {
if (EVFLAG && vflag) key += 2;
fdx = -delx*cforce;
fdy = -dely*cforce;
fdz = -delz*cforce;
fOx = fdx*(1 - alpha);
fOy = fdy*(1 - alpha);
fOz = fdz*(1 - alpha);
fHx = 0.5 * alpha * fdx;
fHy = 0.5 * alpha * fdy;
fHz = 0.5 * alpha * fdz;
f[j].x += fOx;
f[j].y += fOy;
f[j].z += fOz;
f[jH1].x += fHx;
f[jH1].y += fHy;
f[jH1].z += fHz;
f[jH2].x += fHx;
f[jH2].y += fHy;
f[jH2].z += fHz;
if (EVFLAG && vflag) {
xH1 = x[jH1];
xH2 = x[jH2];
v[0] += x[j].x*fOx + xH1.x*fHx + xH2.x*fHx;
v[1] += x[j].y*fOy + xH1.y*fHy + xH2.y*fHy;
v[2] += x[j].z*fOz + xH1.z*fHz + xH2.z*fHz;
v[3] += x[j].x*fOy + xH1.x*fHy + xH2.x*fHy;
v[4] += x[j].x*fOz + xH1.x*fHz + xH2.x*fHz;
v[5] += x[j].y*fOz + xH1.y*fHz + xH2.y*fHz;
vlist[n++] = j;
vlist[n++] = jH1;
vlist[n++] = jH2;
}
}
if (EFLAG) {
if (!CTABLE || rsq <= tabinnersq)
ecoul = prefactor*erfc;
else {
table = etable[itable] + fraction*detable[itable];
ecoul = qtmp*q[j] * table;
}
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
} else ecoul = 0.0;
if (EVFLAG) ev_tally_list_thr(this,key,vlist,v,ecoul,alpha,thr);
}
}
}
f[i].x += fxtmp;
f[i].y += fytmp;
f[i].z += fztmp;
}
}
/* ---------------------------------------------------------------------- */
void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const thr)
{
double rsq, r2inv, forcecoul = 0.0, forcelj, cforce;
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
const double * _noalias const q = atom->q;
const int * _noalias const type = atom->type;
const tagint * _noalias const tag = atom->tag;
const double * _noalias const special_coul = force->special_coul;
const double * _noalias const special_lj = force->special_lj;
const double qqrd2e = force->qqrd2e;
const double cut_coulsqplus = (cut_coul+2.0*qdist)*(cut_coul+2.0*qdist);
const double cut_out_on = cut_respa[0];
const double cut_out_off = cut_respa[1];
const double cut_out_diff = cut_out_off - cut_out_on;
const double cut_out_on_sq = cut_out_on*cut_out_on;
const double cut_out_off_sq = cut_out_off*cut_out_off;
int ni;
const int order1 = (ewald_order|(ewald_off^-1))&(1<<1);
double qri;
int i,j,ii,jj,jnum,itype,jtype;
int iH1,iH2,jH1,jH2;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fxtmp,fytmp,fztmp;
double fOx,fOy,fOz,fHx,fHy,fHz,fdx,fdy,fdz;
dbl3_t x1,x2;
int *ilist,*jlist,*numneigh,**firstneigh;
double *lj1i, *lj2i;
ilist = list->ilist_inner;
numneigh = list->numneigh_inner;
firstneigh = list->firstneigh_inner;
// loop over neighbors of my atoms
for (ii = iifrom; ii < iito; ++ii) {
i = ilist[ii];
qtmp = q[i];
xtmp = x[i].x;
ytmp = x[i].y;
ztmp = x[i].z;
itype = type[i];
// if atom I = water O, set x1 = offset charge site
// else x1 = x of atom I
// NOTE: to make this part thread safe, we need to
// make sure that the hneigh_thr[][] entries only get
// updated, when all data is in place. worst case,
// some calculation is repeated, but since the results
// will be the same, there is no race condition.
if (itype == typeO) {
if (hneigh_thr[i].a < 0) {
iH1 = atom->map(tag[i] + 1);
iH2 = atom->map(tag[i] + 2);
if (iH1 == -1 || iH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (type[iH1] != typeH || type[iH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
// set iH1,iH2 to index of closest image to O
iH1 = domain->closest_image(i,iH1);
iH2 = domain->closest_image(i,iH2);
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
hneigh_thr[i].t = 1;
hneigh_thr[i].b = iH2;
hneigh_thr[i].a = iH1;
} else {
iH1 = hneigh_thr[i].a;
iH2 = hneigh_thr[i].b;
if (hneigh_thr[i].t == 0) {
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
hneigh_thr[i].t = 1;
}
}
x1 = newsite_thr[i];
} else x1 = x[i];
jlist = firstneigh[i];
jnum = numneigh[i];
lj1i = lj1[itype]; lj2i = lj2[itype];
fxtmp=fytmp=fztmp=0.0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
ni = sbmask(j);
j &= NEIGHMASK;
delx = xtmp - x[j].x;
dely = ytmp - x[j].y;
delz = ztmp - x[j].z;
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
if (rsq < cut_ljsq[itype][jtype] && rsq < cut_out_off_sq ) { // lj
r2inv = 1.0/rsq;
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
else { // special case
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
}
if (rsq > cut_out_on_sq) { // switching
register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
forcelj *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
}
forcelj *= r2inv;
fxtmp += delx*forcelj;
fytmp += dely*forcelj;
fztmp += delz*forcelj;
f[j].x -= delx*forcelj;
f[j].y -= dely*forcelj;
f[j].z -= delz*forcelj;
}
// adjust rsq and delxyz for off-site O charge(s)
// ADDITIONAL REQEUST REQUIRED HERE!!!!!
if (rsq < cut_coulsqplus && order1) {
if (itype == typeO || jtype == typeO) {
if (jtype == typeO) {
if (hneigh_thr[j].a < 0) {
jH1 = atom->map(tag[j] + 1);
jH2 = atom->map(tag[j] + 2);
if (jH1 == -1 || jH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (type[jH1] != typeH || type[jH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
// set jH1,jH2 to closest image to O
jH1 = domain->closest_image(j,jH1);
jH2 = domain->closest_image(j,jH2);
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
hneigh_thr[j].t = 1;
hneigh_thr[j].b = jH2;
hneigh_thr[j].a = jH1;
} else {
jH1 = hneigh_thr[j].a;
jH2 = hneigh_thr[j].b;
if (hneigh_thr[j].t == 0) {
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
hneigh_thr[j].t = 1;
}
}
x2 = newsite_thr[j];
} else x2 = x[j];
delx = x1.x - x2.x;
dely = x1.y - x2.y;
delz = x1.z - x2.z;
rsq = delx*delx + dely*dely + delz*delz;
}
// test current rsq against cutoff and compute Coulombic force
if (rsq < cut_coulsq && rsq < cut_out_off_sq) {
r2inv = 1.0 / rsq;
qri = qqrd2e*qtmp;
if (ni == 0) forcecoul = qri*q[j]*sqrt(r2inv);
else {
forcecoul = qri*q[j]*sqrt(r2inv)*special_coul[ni];
}
if (rsq > cut_out_on_sq) { // switching
register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
forcecoul *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
}
cforce = forcecoul * r2inv;
//if (evflag) ev_tally(i,j,nlocal,newton_pair,
// evdwl,0.0,cforce,delx,dely,delz);
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
// force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
// f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
// preserves total force and torque on water molecule
// virial = sum(r x F) where each water's atoms are near xi and xj
// vlist stores 2,4,6 atoms whose forces contribute to virial
if (itype != typeO) {
fxtmp += delx * cforce;
fytmp += dely * cforce;
fztmp += delz * cforce;
} else {
fdx = delx*cforce;
fdy = dely*cforce;
fdz = delz*cforce;
fOx = fdx*(1 - alpha);
fOy = fdy*(1 - alpha);
fOz = fdz*(1 - alpha);
fHx = 0.5 * alpha * fdx;
fHy = 0.5 * alpha * fdy;
fHz = 0.5 * alpha * fdz;
fxtmp += fOx;
fytmp += fOy;
fztmp += fOz;
f[iH1].x += fHx;
f[iH1].y += fHy;
f[iH1].z += fHz;
f[iH2].x += fHx;
f[iH2].y += fHy;
f[iH2].z += fHz;
}
if (jtype != typeO) {
f[j].x -= delx * cforce;
f[j].y -= dely * cforce;
f[j].z -= delz * cforce;
} else {
fdx = -delx*cforce;
fdy = -dely*cforce;
fdz = -delz*cforce;
fOx = fdx*(1 - alpha);
fOy = fdy*(1 - alpha);
fOz = fdz*(1 - alpha);
fHx = 0.5 * alpha * fdx;
fHy = 0.5 * alpha * fdy;
fHz = 0.5 * alpha * fdz;
f[j].x += fOx;
f[j].y += fOy;
f[j].z += fOz;
f[jH1].x += fHx;
f[jH1].y += fHy;
f[jH1].z += fHz;
f[jH2].x += fHx;
f[jH2].y += fHy;
f[jH2].z += fHz;
}
}
}
}
f[i].x += fxtmp;
f[i].y += fytmp;
f[i].z += fztmp;
}
}
/* ---------------------------------------------------------------------- */
void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const thr)
{
double rsq, r2inv, forcecoul,forcelj, cforce;
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
const double * _noalias const q = atom->q;
const int * _noalias const type = atom->type;
const tagint * _noalias const tag = atom->tag;
const double * _noalias const special_coul = force->special_coul;
const double * _noalias const special_lj = force->special_lj;
const double qqrd2e = force->qqrd2e;
const double cut_coulsqplus = (cut_coul+2.0*qdist)*(cut_coul+2.0*qdist);
const int order1 = (ewald_order|(ewald_off^-1))&(1<<1);
const double cut_in_off = cut_respa[0];
const double cut_in_on = cut_respa[1];
const double cut_out_on = cut_respa[2];
const double cut_out_off = cut_respa[3];
const double cut_in_diff = cut_in_on - cut_in_off;
const double cut_out_diff = cut_out_off - cut_out_on;
const double cut_in_off_sq = cut_in_off*cut_in_off;
const double cut_in_on_sq = cut_in_on*cut_in_on;
const double cut_out_on_sq = cut_out_on*cut_out_on;
const double cut_out_off_sq = cut_out_off*cut_out_off;
int i,j,ii,jj,jnum,itype,jtype;
int iH1,iH2,jH1,jH2;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fxtmp,fytmp,fztmp;
double fOx,fOy,fOz,fHx,fHy,fHz,fdx,fdy,fdz;
dbl3_t x1,x2;
int *ilist,*jlist,*numneigh,**firstneigh;
double qri;
int ni;
double *lj1i, *lj2i;
ilist = list->ilist_middle;
numneigh = list->numneigh_middle;
firstneigh = list->firstneigh_middle;
// loop over neighbors of my atoms
for (ii = iifrom; ii < iito; ++ii) {
i = ilist[ii];
qtmp = q[i];
xtmp = x[i].x;
ytmp = x[i].y;
ztmp = x[i].z;
itype = type[i];
if (itype == typeO) {
if (hneigh_thr[i].a < 0) {
iH1 = atom->map(tag[i] + 1);
iH2 = atom->map(tag[i] + 2);
if (iH1 == -1 || iH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (type[iH1] != typeH || type[iH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
// set iH1,iH2 to index of closest image to O
iH1 = domain->closest_image(i,iH1);
iH2 = domain->closest_image(i,iH2);
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
hneigh_thr[i].t = 1;
hneigh_thr[i].b = iH2;
hneigh_thr[i].a = iH1;
} else {
iH1 = hneigh_thr[i].a;
iH2 = hneigh_thr[i].b;
if (hneigh_thr[i].t == 0) {
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
hneigh_thr[i].t = 1;
}
}
x1 = newsite_thr[i];
} else x1 = x[i];
jlist = firstneigh[i];
jnum = numneigh[i];
lj1i = lj1[itype]; lj2i = lj2[itype];
fxtmp = fytmp = fztmp = 0.0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
ni = sbmask(j);
j &= NEIGHMASK;
delx = xtmp - x[j].x;
dely = ytmp - x[j].y;
delz = ztmp - x[j].z;
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
if (rsq < cut_ljsq[itype][jtype] && rsq >= cut_in_off_sq && rsq <= cut_out_off_sq ) { // lj
r2inv = 1.0/rsq;
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
else { // special case
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
}
if (rsq < cut_in_on_sq) { // switching
register double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
forcelj *= rsw*rsw*(3.0 - 2.0*rsw);
}
if (rsq > cut_out_on_sq) {
register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
forcelj *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
}
forcelj *= r2inv;
fxtmp += delx*forcelj;
fytmp += dely*forcelj;
fztmp += delz*forcelj;
f[j].x -= delx*forcelj;
f[j].y -= dely*forcelj;
f[j].z -= delz*forcelj;
}
// adjust rsq and delxyz for off-site O charge(s)
// ADDITIONAL REQEUST REQUIRED HERE!!!!!
if (rsq < cut_coulsqplus && order1) {
if (itype == typeO || jtype == typeO) {
if (jtype == typeO) {
if (hneigh_thr[j].a < 0) {
jH1 = atom->map(tag[j] + 1);
jH2 = atom->map(tag[j] + 2);
if (jH1 == -1 || jH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (type[jH1] != typeH || type[jH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
// set jH1,jH2 to closest image to O
jH1 = domain->closest_image(j,jH1);
jH2 = domain->closest_image(j,jH2);
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
hneigh_thr[j].t = 1;
hneigh_thr[j].b = jH2;
hneigh_thr[j].a = jH1;
} else {
jH1 = hneigh_thr[j].a;
jH2 = hneigh_thr[j].b;
if (hneigh_thr[j].t == 0) {
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
hneigh_thr[j].t = 1;
}
}
x2 = newsite_thr[j];
} else x2 = x[j];
delx = x1.x - x2.x;
dely = x1.y - x2.y;
delz = x1.z - x2.z;
rsq = delx*delx + dely*dely + delz*delz;
}
// test current rsq against cutoff and compute Coulombic force
if (rsq < cut_coulsq && rsq >= cut_in_off_sq && rsq <= cut_out_off_sq) {
r2inv = 1.0 / rsq;
qri = qqrd2e*qtmp;
if (ni == 0) forcecoul = qri*q[j]*sqrt(r2inv);
else {
forcecoul = qri*q[j]*sqrt(r2inv)*special_coul[ni];
}
if (rsq < cut_in_on_sq) { // switching
register double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
forcecoul *= rsw*rsw*(3.0 - 2.0*rsw);
}
if (rsq > cut_out_on_sq) {
register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
forcecoul *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
}
cforce = forcecoul * r2inv;
//if (evflag) ev_tally(i,j,nlocal,newton_pair,
// evdwl,0.0,cforce,delx,dely,delz);
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
// force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
// f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
// preserves total force and torque on water molecule
// virial = sum(r x F) where each water's atoms are near xi and xj
// vlist stores 2,4,6 atoms whose forces contribute to virial
if (itype != typeO) {
fxtmp += delx * cforce;
fytmp += dely * cforce;
fztmp += delz * cforce;
} else {
fdx = delx*cforce;
fdy = dely*cforce;
fdz = delz*cforce;
fOx = fdx*(1 - alpha);
fOy = fdy*(1 - alpha);
fOz = fdz*(1 - alpha);
fHx = 0.5 * alpha * fdx;
fHy = 0.5 * alpha * fdy;
fHz = 0.5 * alpha * fdz;
fxtmp += fOx;
fytmp += fOy;
fztmp += fOz;
f[iH1].x += fHx;
f[iH1].y += fHy;
f[iH1].z += fHz;
f[iH2].x += fHx;
f[iH2].y += fHy;
f[iH2].z += fHz;
}
if (jtype != typeO) {
f[j].x -= delx * cforce;
f[j].y -= dely * cforce;
f[j].z -= delz * cforce;
} else {
fdx = -delx*cforce;
fdy = -dely*cforce;
fdz = -delz*cforce;
fOx = fdx*(1 - alpha);
fOy = fdy*(1 - alpha);
fOz = fdz*(1 - alpha);
fHx = 0.5 * alpha * fdx;
fHy = 0.5 * alpha * fdy;
fHz = 0.5 * alpha * fdz;
f[j].x += fOx;
f[j].y += fOy;
f[j].z += fOz;
f[jH1].x += fHx;
f[jH1].y += fHy;
f[jH1].z += fHz;
f[jH2].x += fHx;
f[jH2].y += fHy;
f[jH2].z += fHz;
}
}
}
}
f[i].x += fxtmp;
f[i].y += fytmp;
f[i].z += fztmp;
}
}
/* ---------------------------------------------------------------------- */
template < const int EVFLAG, const int EFLAG,
const int NEWTON_PAIR, const int CTABLE, const int LJTABLE, const int ORDER1, const int ORDER6 >
void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const thr)
{
double evdwl,ecoul,fvirial;
evdwl = ecoul = 0.0;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
double r2inv,forcecoul,forcelj,cforce, respa_coul, respa_lj, frespa;
double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz;
double v[6];
dbl3_t x1,x2,xH1,xH2;
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
const double * _noalias const q = atom->q;
const int * _noalias const type = atom->type;
const tagint * _noalias const tag = atom->tag;
const int nlocal = atom->nlocal;
const double * _noalias const special_coul = force->special_coul;
const double * _noalias const special_lj = force->special_lj;
const double qqrd2e = force->qqrd2e;
const double cut_coulsqplus = (cut_coul+2.0*qdist)*(cut_coul+2.0*qdist);
const int vflag = vflag_atom || vflag_global;
int i,j,ii,jj,jnum,itype,jtype;
int n,vlist[6];
int key;
int iH1,iH2,jH1,jH2;
int *ilist,*jlist,*numneigh,**firstneigh;
double rsq,qri;
int respa_flag;
int ni;
double *lj1i, *lj2i, *lj3i, *lj4i, *offseti;
double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2;
const double cut_in_off = cut_respa[2];
const double cut_in_on = cut_respa[3];
const double cut_in_diff = cut_in_on - cut_in_off;
const double cut_in_off_sq = cut_in_off*cut_in_off;
const double cut_in_on_sq = cut_in_on*cut_in_on;
double fxtmp,fytmp,fztmp;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// loop over neighbors of my atoms
for (ii = iifrom; ii < iito; ++ii) {
i = ilist[ii];
qtmp = q[i];
qri = qtmp*qqrd2e;
xtmp = x[i].x;
ytmp = x[i].y;
ztmp = x[i].z;
itype = type[i];
if (itype == typeO) {
if (hneigh_thr[i].a < 0) {
iH1 = atom->map(tag[i] + 1);
iH2 = atom->map(tag[i] + 2);
if (iH1 == -1 || iH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (type[iH1] != typeH || type[iH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
// set iH1,iH2 to closest image to O
iH1 = domain->closest_image(i,iH1);
iH2 = domain->closest_image(i,iH2);
hneigh_thr[i].t = 1;
hneigh_thr[i].b = iH2;
hneigh_thr[i].a = iH1;
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
} else {
iH1 = hneigh_thr[i].a;
iH2 = hneigh_thr[i].b;
if (hneigh_thr[i].t == 0) {
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
hneigh_thr[i].t = 1;
}
}
x1 = newsite_thr[i];
} else x1 = x[i];
jlist = firstneigh[i];
jnum = numneigh[i];
offseti = offset[itype];
lj1i = lj1[itype]; lj2i = lj2[itype]; lj3i = lj3[itype]; lj4i = lj4[itype];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
ni = sbmask(j);
j &= NEIGHMASK;
delx = xtmp - x[j].x;
dely = ytmp - x[j].y;
delz = ztmp - x[j].z;
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
respa_coul = 0;
respa_lj = 0;
if (rsq < cut_ljsq[itype][jtype]) { // lj
frespa = 1.0; // check whether and how to compute respa corrections
respa_flag = rsq < cut_in_on_sq ? 1 : 0;
if (respa_flag && (rsq > cut_in_off_sq)) {
register double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff;
frespa = 1-rsw*rsw*(3.0-2.0*rsw);
}
r2inv = 1.0/rsq;
register double rn = r2inv*r2inv*r2inv;
if (respa_flag) respa_lj = ni == 0 ? // correct for respa
frespa*rn*(rn*lj1i[jtype]-lj2i[jtype]) :
frespa*rn*(rn*lj1i[jtype]-lj2i[jtype])*special_lj[ni];
if (ORDER6) { // long-range form
if (!ndisptablebits || rsq <= tabinnerdispsq) {
register double x2 = g2*rsq, a2 = 1.0/x2;
x2 = a2*exp(-x2)*lj4i[jtype];
if (ni == 0) {
forcelj =
(rn*=rn)*lj1i[jtype]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq-respa_lj;
if (EFLAG) evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2;
}
else { // correct for special
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype]-respa_lj;
if (EFLAG)
evdwl = f*rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[jtype];
}
}
else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k];
if (ni == 0) {
forcelj = (rn*=rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]-respa_lj;
if (EFLAG) evdwl = rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype];
}
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]+t*lj2i[jtype]-respa_lj;
if (EFLAG) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype];
}
}
}
else { // cut form
if (ni == 0) {
forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype])-respa_lj;
if (EFLAG) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype];
}
else { // correct for special
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype])-respa_lj;
if (EFLAG)
evdwl = f*(rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]);
}
}
forcelj *= r2inv;
fxtmp += delx*forcelj;
fytmp += dely*forcelj;
fztmp += delz*forcelj;
f[j].x -= delx*forcelj;
f[j].y -= dely*forcelj;
f[j].z -= delz*forcelj;
if (EVFLAG) {
fvirial = forcelj + respa_lj*r2inv;
ev_tally_thr(this,i,j,nlocal,/*newton_pair = */ 1,
evdwl,0.0,fvirial,delx,dely,delz, thr);
}
}
// adjust rsq and delxyz for off-site O charge(s)
// ADDITIONAL REQEUST REQUIRED HERE!!!!!
if (rsq < cut_coulsqplus) {
if (itype == typeO || jtype == typeO) {
if (jtype == typeO) {
if (hneigh_thr[j].a < 0) {
jH1 = atom->map(tag[j] + 1);
jH2 = atom->map(tag[j] + 2);
if (jH1 == -1 || jH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (type[jH1] != typeH || type[jH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
// set jH1,jH2 to closest image to O
jH1 = domain->closest_image(j,jH1);
jH2 = domain->closest_image(j,jH2);
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
hneigh_thr[j].t = 1;
hneigh_thr[j].b = jH2;
hneigh_thr[j].a = jH1;
} else {
jH1 = hneigh_thr[j].a;
jH2 = hneigh_thr[j].b;
if (hneigh_thr[j].t == 0) {
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
hneigh_thr[j].t = 1;
}
}
x2 = newsite_thr[j];
} else x2 = x[j];
delx = x1.x - x2.x;
dely = x1.y - x2.y;
delz = x1.z - x2.z;
rsq = delx*delx + dely*dely + delz*delz;
}
// test current rsq against cutoff and compute Coulombic force
if ((rsq < cut_coulsq) && ORDER1) {
frespa = 1.0; // check whether and how to compute respa corrections
respa_flag = rsq < cut_in_on_sq ? 1 : 0;
if (respa_flag && (rsq > cut_in_off_sq)) {
register double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff;
frespa = 1-rsw*rsw*(3.0-2.0*rsw);
}
r2inv = 1.0 / rsq;
if (!CTABLE || rsq <= tabinnersq) { // series real space
register double r = sqrt(rsq), s = qri*q[j];
if (respa_flag) // correct for respa
respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni];
register double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x);
if (ni == 0) {
s *= g_ewald*exp(-x*x);
forcecoul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-respa_coul;
if (EFLAG) ecoul = t;
}
else { // correct for special
r = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x);
forcecoul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r-respa_coul;
if (EFLAG) ecoul = t-r;
}
} // table real space
else {
if (respa_flag) {
register double r = sqrt(rsq), s = qri*q[j];
respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni];
}
register union_int_float_t t;
t.f = rsq;
register const int k = (t.i & ncoulmask) >> ncoulshiftbits;
register double f = (t.f-rtable[k])*drtable[k], qiqj = qtmp*q[j];
if (ni == 0) {
forcecoul = qiqj*(ftable[k]+f*dftable[k]);
if (EFLAG) ecoul = qiqj*(etable[k]+f*detable[k]);
}
else { // correct for special
t.f = (1.0-special_coul[ni])*(ctable[k]+f*dctable[k]);
forcecoul = qiqj*(ftable[k]+f*dftable[k]-t.f);
if (EFLAG) {
t.f = (1.0-special_coul[ni])*(ptable[k]+f*dptable[k]);
ecoul = qiqj*(etable[k]+f*detable[k]-t.f);
}
}
}
cforce = forcecoul * r2inv;
fvirial = (forcecoul + respa_coul) * r2inv;
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
// force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
// f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
// preserves total force and torque on water molecule
// virial = sum(r x F) where each water's atoms are near xi and xj
// vlist stores 2,4,6 atoms whose forces contribute to virial
if (EVFLAG && vflag) {
n = 0;
key = 0;
}
if (itype != typeO) {
fxtmp += delx * cforce;
fytmp += dely * cforce;
fztmp += delz * cforce;
if (EVFLAG && vflag) {
v[0] = x[i].x * delx * fvirial;
v[1] = x[i].y * dely * fvirial;
v[2] = x[i].z * delz * fvirial;
v[3] = x[i].x * dely * fvirial;
v[4] = x[i].x * delz * fvirial;
v[5] = x[i].y * delz * fvirial;
vlist[n++] = i;
}
} else {
if (EVFLAG && vflag) key += 1;
fdx = delx*cforce;
fdy = dely*cforce;
fdz = delz*cforce;
fOx = fdx*(1 - alpha);
fOy = fdy*(1 - alpha);
fOz = fdz*(1 - alpha);
fHx = 0.5*alpha * fdx;
fHy = 0.5*alpha * fdy;
fHz = 0.5*alpha * fdz;
fxtmp += fOx;
fytmp += fOy;
fztmp += fOz;
f[iH1].x += fHx;
f[iH1].y += fHy;
f[iH1].z += fHz;
f[iH2].x += fHx;
f[iH2].y += fHy;
f[iH2].z += fHz;
if (EVFLAG && vflag) {
xH1 = x[iH1];
xH2 = x[iH2];
fdx = delx*fvirial;
fdy = dely*fvirial;
fdz = delz*fvirial;
fOx = fdx*(1 - alpha);
fOy = fdy*(1 - alpha);
fOz = fdz*(1 - alpha);
fHx = 0.5 * alpha * fdx;
fHy = 0.5 * alpha * fdy;
fHz = 0.5 * alpha * fdz;
v[0] = x[i].x*fOx + xH1.x*fHx + xH2.x*fHx;
v[1] = x[i].y*fOy + xH1.y*fHy + xH2.y*fHy;
v[2] = x[i].z*fOz + xH1.z*fHz + xH2.z*fHz;
v[3] = x[i].x*fOy + xH1.x*fHy + xH2.x*fHy;
v[4] = x[i].x*fOz + xH1.x*fHz + xH2.x*fHz;
v[5] = x[i].y*fOz + xH1.y*fHz + xH2.y*fHz;
vlist[n++] = i;
vlist[n++] = iH1;
vlist[n++] = iH2;
}
}
if (jtype != typeO) {
f[j].x -= delx * cforce;
f[j].y -= dely * cforce;
f[j].z -= delz * cforce;
if (EVFLAG && vflag) {
v[0] -= x[j].x * delx * fvirial;
v[1] -= x[j].y * dely * fvirial;
v[2] -= x[j].z * delz * fvirial;
v[3] -= x[j].x * dely * fvirial;
v[4] -= x[j].x * delz * fvirial;
v[5] -= x[j].y * delz * fvirial;
vlist[n++] = j;
}
} else {
if (EVFLAG && vflag) key += 2;
fdx = -delx*cforce;
fdy = -dely*cforce;
fdz = -delz*cforce;
fOx = fdx*(1 - alpha);
fOy = fdy*(1 - alpha);
fOz = fdz*(1 - alpha);
fHx = 0.5 * alpha * fdx;
fHy = 0.5 * alpha * fdy;
fHz = 0.5 * alpha * fdz;
f[j].x += fOx;
f[j].y += fOy;
f[j].z += fOz;
f[jH1].x += fHx;
f[jH1].y += fHy;
f[jH1].z += fHz;
f[jH2].x += fHx;
f[jH2].y += fHy;
f[jH2].z += fHz;
if (EVFLAG && vflag) {
xH1 = x[jH1];
xH2 = x[jH2];
fdx = -delx*fvirial;
fdy = -dely*fvirial;
fdz = -delz*fvirial;
fOx = fdx*(1 - alpha);
fOy = fdy*(1 - alpha);
fOz = fdz*(1 - alpha);
fHx = 0.5 * alpha * fdx;
fHy = 0.5 * alpha * fdy;
fHz = 0.5 * alpha * fdz;
v[0] += x[j].x*fOx + xH1.x*fHx + xH2.x*fHx;
v[1] += x[j].y*fOy + xH1.y*fHy + xH2.y*fHy;
v[2] += x[j].z*fOz + xH1.z*fHz + xH2.z*fHz;
v[3] += x[j].x*fOy + xH1.x*fHy + xH2.x*fHy;
v[4] += x[j].x*fOz + xH1.x*fHz + xH2.x*fHz;
v[5] += x[j].y*fOz + xH1.y*fHz + xH2.y*fHz;
vlist[n++] = j;
vlist[n++] = jH1;
vlist[n++] = jH2;
}
}
if (EVFLAG) ev_tally_list_thr(this,key,vlist,v,ecoul,alpha,thr);
}
}
}
f[i].x += fxtmp;
f[i].y += fytmp;
f[i].z += fztmp;
}
}
/* ----------------------------------------------------------------------
compute position xM of fictitious charge site for O atom and 2 H atoms
return it as xM
------------------------------------------------------------------------- */
void PairLJLongTIP4PLongOMP::compute_newsite_thr(const dbl3_t &xO,
const dbl3_t &xH1,
const dbl3_t &xH2,
dbl3_t &xM) const
{
double delx1 = xH1.x - xO.x;
double dely1 = xH1.y - xO.y;
double delz1 = xH1.z - xO.z;
double delx2 = xH2.x - xO.x;
double dely2 = xH2.y - xO.y;
double delz2 = xH2.z - xO.z;
const double prefac = alpha * 0.5;
xM.x = xO.x + prefac * (delx1 + delx2);
xM.y = xO.y + prefac * (dely1 + dely2);
xM.z = xO.z + prefac * (delz1 + delz2);
}
/* ---------------------------------------------------------------------- */
double PairLJLongTIP4PLongOMP::memory_usage()
{
double bytes = memory_usage_thr();
bytes += PairLJLongTIP4PLong::memory_usage();
return bytes;
}
c4science · Help