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enable and apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2023-02-10 05:45:18 -05:00
parent 401ac8c4f7
commit e99ec32b4b
2 changed files with 169 additions and 169 deletions
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229
src/EXTRA-PAIR/pair_beck.cpp
View File

@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -18,14 +17,15 @@
#include "pair_beck.h"
#include <cmath>
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neigh_list.h"
#include "memory.h"
#include "error.h"
#include "force.h"
#include "math_special.h"
#include "memory.h"
#include "neigh_list.h"
#include <cmath>
using namespace LAMMPS_NS;
using namespace MathSpecial;
@ -54,16 +54,16 @@ PairBeck::~PairBeck()
void PairBeck::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,r5,force_beck,factor_lj;
double r,rinv;
double aaij,alphaij,betaij;
double term1,term1inv,term2,term3,term4,term5,term6;
int *ilist,*jlist,*numneigh,**firstneigh;
int i, j, ii, jj, inum, jnum, itype, jtype;
double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
double rsq, r5, force_beck, factor_lj;
double r, rinv;
double aaij, alphaij, betaij;
double term1, term1inv, term2, term3, term4, term5, term6;
int *ilist, *jlist, *numneigh, **firstneigh;
evdwl = 0.0;
ev_init(eflag,vflag);
ev_init(eflag, vflag);
double **x = atom->x;
double **f = atom->f;
@ -96,45 +96,44 @@ void PairBeck::compute(int eflag, int vflag)
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
rsq = delx * delx + dely * dely + delz * delz;
jtype = type[j];
if (rsq < cutsq[itype][jtype]) {
r = sqrt(rsq);
r5 = rsq*rsq*r;
r5 = rsq * rsq * r;
aaij = aa[itype][jtype];
alphaij = alpha[itype][jtype];
betaij = beta[itype][jtype];
term1 = aaij*aaij + rsq;
term2 = powint(term1,-5);
term3 = 21.672 + 30.0*aaij*aaij + 6.0*rsq;
term4 = alphaij + r5*betaij;
term5 = alphaij + 6.0*r5*betaij;
rinv = 1.0/r;
force_beck = AA[itype][jtype]*exp(-1.0*r*term4)*term5;
force_beck -= BB[itype][jtype]*r*term2*term3;
term1 = aaij * aaij + rsq;
term2 = powint(term1, -5);
term3 = 21.672 + 30.0 * aaij * aaij + 6.0 * rsq;
term4 = alphaij + r5 * betaij;
term5 = alphaij + 6.0 * r5 * betaij;
rinv = 1.0 / r;
force_beck = AA[itype][jtype] * exp(-1.0 * r * term4) * term5;
force_beck -= BB[itype][jtype] * r * term2 * term3;
fpair = factor_lj*force_beck*rinv;
fpair = factor_lj * force_beck * rinv;
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
f[i][2] += delz*fpair;
f[i][0] += delx * fpair;
f[i][1] += dely * fpair;
f[i][2] += delz * fpair;
if (newton_pair || j < nlocal) {
f[j][0] -= delx*fpair;
f[j][1] -= dely*fpair;
f[j][2] -= delz*fpair;
f[j][0] -= delx * fpair;
f[j][1] -= dely * fpair;
f[j][2] -= delz * fpair;
}
if (eflag) {
term6 = powint(term1,-3);
term1inv = 1.0/term1;
evdwl = AA[itype][jtype]*exp(-1.0*r*term4);
evdwl -= BB[itype][jtype]*term6*(1.0+(2.709+3.0*aaij*aaij)*term1inv);
term6 = powint(term1, -3);
term1inv = 1.0 / term1;
evdwl = AA[itype][jtype] * exp(-1.0 * r * term4);
evdwl -= BB[itype][jtype] * term6 * (1.0 + (2.709 + 3.0 * aaij * aaij) * term1inv);
evdwl *= factor_lj;
}
if (evflag) ev_tally(i,j,nlocal,newton_pair,
evdwl,0.0,fpair,delx,dely,delz);
if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz);
}
}
}
@ -149,21 +148,20 @@ void PairBeck::compute(int eflag, int vflag)
void PairBeck::allocate()
{
allocated = 1;
int n = atom->ntypes;
int np1 = atom->ntypes + 1;
memory->create(setflag,n+1,n+1,"pair:setflag");
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++)
setflag[i][j] = 0;
memory->create(setflag, np1, np1, "pair:setflag");
for (int i = 1; i < np1; i++)
for (int j = i; j < np1; j++) setflag[i][j] = 0;
memory->create(cutsq,n+1,n+1,"pair:cutsq");
memory->create(cutsq, np1, np1, "pair:cutsq");
memory->create(cut,n+1,n+1,"pair:cut");
memory->create(AA,n+1,n+1,"pair:AA");
memory->create(BB,n+1,n+1,"pair:BB");
memory->create(aa,n+1,n+1,"pair:aa");
memory->create(alpha,n+1,n+1,"pair:alpha");
memory->create(beta,n+1,n+1,"pair:beta");
memory->create(cut, np1, np1, "pair:cut");
memory->create(AA, np1, np1, "pair:AA");
memory->create(BB, np1, np1, "pair:BB");
memory->create(aa, np1, np1, "pair:aa");
memory->create(alpha, np1, np1, "pair:alpha");
memory->create(beta, np1, np1, "pair:beta");
}
/* ----------------------------------------------------------------------
@ -172,14 +170,14 @@ void PairBeck::allocate()
void PairBeck::settings(int narg, char **arg)
{
if (narg != 1) error->all(FLERR,"Illegal pair_style command");
if (narg != 1) error->all(FLERR, "Illegal pair_style command");
cut_global = utils::numeric(FLERR,arg[0],false,lmp);
cut_global = utils::numeric(FLERR, arg[0], false, lmp);
// reset cutoffs that have been explicitly set
if (allocated) {
int i,j;
int i, j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++)
if (setflag[i][j]) cut[i][j] = cut_global;
@ -192,26 +190,25 @@ void PairBeck::settings(int narg, char **arg)
void PairBeck::coeff(int narg, char **arg)
{
if (narg != 7 && narg != 8)
error->all(FLERR,"Incorrect args for pair coefficients");
if (narg != 7 && narg != 8) error->all(FLERR, "Incorrect args for pair coefficients");
if (!allocated) allocate();
int ilo,ihi,jlo,jhi;
utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
int ilo, ihi, jlo, jhi;
utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
double AA_one = utils::numeric(FLERR,arg[2],false,lmp);
double BB_one = utils::numeric(FLERR,arg[3],false,lmp);
double aa_one = utils::numeric(FLERR,arg[4],false,lmp);
double alpha_one = utils::numeric(FLERR,arg[5],false,lmp);
double beta_one = utils::numeric(FLERR,arg[6],false,lmp);
double AA_one = utils::numeric(FLERR, arg[2], false, lmp);
double BB_one = utils::numeric(FLERR, arg[3], false, lmp);
double aa_one = utils::numeric(FLERR, arg[4], false, lmp);
double alpha_one = utils::numeric(FLERR, arg[5], false, lmp);
double beta_one = utils::numeric(FLERR, arg[6], false, lmp);
double cut_one = cut_global;
if (narg == 8) cut_one = utils::numeric(FLERR,arg[7],false,lmp);
if (narg == 8) cut_one = utils::numeric(FLERR, arg[7], false, lmp);
int count = 0;
for (int i = ilo; i <= ihi; i++) {
for (int j = MAX(jlo,i); j <= jhi; j++) {
for (int j = MAX(jlo, i); j <= jhi; j++) {
AA[i][j] = AA_one;
BB[i][j] = BB_one;
aa[i][j] = aa_one;
@ -223,7 +220,7 @@ void PairBeck::coeff(int narg, char **arg)
}
}
if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients");
}
/* ----------------------------------------------------------------------
@ -232,7 +229,7 @@ void PairBeck::coeff(int narg, char **arg)
double PairBeck::init_one(int i, int j)
{
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
AA[j][i] = AA[i][j];
BB[j][i] = BB[i][j];
@ -251,17 +248,17 @@ void PairBeck::write_restart(FILE *fp)
{
write_restart_settings(fp);
int i,j;
int i, j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++) {
fwrite(&setflag[i][j],sizeof(int),1,fp);
fwrite(&setflag[i][j], sizeof(int), 1, fp);
if (setflag[i][j]) {
fwrite(&AA[i][j],sizeof(double),1,fp);
fwrite(&BB[i][j],sizeof(double),1,fp);
fwrite(&aa[i][j],sizeof(double),1,fp);
fwrite(&alpha[i][j],sizeof(double),1,fp);
fwrite(&beta[i][j],sizeof(double),1,fp);
fwrite(&cut[i][j],sizeof(double),1,fp);
fwrite(&AA[i][j], sizeof(double), 1, fp);
fwrite(&BB[i][j], sizeof(double), 1, fp);
fwrite(&aa[i][j], sizeof(double), 1, fp);
fwrite(&alpha[i][j], sizeof(double), 1, fp);
fwrite(&beta[i][j], sizeof(double), 1, fp);
fwrite(&cut[i][j], sizeof(double), 1, fp);
}
}
}
@ -275,27 +272,27 @@ void PairBeck::read_restart(FILE *fp)
read_restart_settings(fp);
allocate();
int i,j;
int i, j;
int me = comm->me;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++) {
if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error);
MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
if (setflag[i][j]) {
if (me == 0) {
utils::sfread(FLERR,&AA[i][j],sizeof(double),1,fp,nullptr,error);
utils::sfread(FLERR,&BB[i][j],sizeof(double),1,fp,nullptr,error);
utils::sfread(FLERR,&aa[i][j],sizeof(double),1,fp,nullptr,error);
utils::sfread(FLERR,&alpha[i][j],sizeof(double),1,fp,nullptr,error);
utils::sfread(FLERR,&beta[i][j],sizeof(double),1,fp,nullptr,error);
utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error);
utils::sfread(FLERR, &AA[i][j], sizeof(double), 1, fp, nullptr, error);
utils::sfread(FLERR, &BB[i][j], sizeof(double), 1, fp, nullptr, error);
utils::sfread(FLERR, &aa[i][j], sizeof(double), 1, fp, nullptr, error);
utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr, error);
utils::sfread(FLERR, &beta[i][j], sizeof(double), 1, fp, nullptr, error);
utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error);
}
MPI_Bcast(&AA[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&BB[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&aa[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&alpha[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&beta[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&AA[i][j], 1, MPI_DOUBLE, 0, world);
MPI_Bcast(&BB[i][j], 1, MPI_DOUBLE, 0, world);
MPI_Bcast(&aa[i][j], 1, MPI_DOUBLE, 0, world);
MPI_Bcast(&alpha[i][j], 1, MPI_DOUBLE, 0, world);
MPI_Bcast(&beta[i][j], 1, MPI_DOUBLE, 0, world);
MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world);
}
}
}
@ -306,8 +303,8 @@ void PairBeck::read_restart(FILE *fp)
void PairBeck::write_restart_settings(FILE *fp)
{
fwrite(&cut_global,sizeof(double),1,fp);
fwrite(&mix_flag,sizeof(int),1,fp);
fwrite(&cut_global, sizeof(double), 1, fp);
fwrite(&mix_flag, sizeof(int), 1, fp);
}
/* ----------------------------------------------------------------------
@ -318,44 +315,42 @@ void PairBeck::read_restart_settings(FILE *fp)
{
int me = comm->me;
if (me == 0) {
utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error);
utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,nullptr,error);
utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error);
utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error);
}
MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world);
MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world);
}
/* ---------------------------------------------------------------------- */
double PairBeck::single(int /*i*/, int /*j*/, int itype, int jtype,
double rsq,
double /*factor_coul*/, double factor_lj,
double &fforce)
double PairBeck::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
double /*factor_coul*/, double factor_lj, double &fforce)
{
double phi_beck,r,rinv;
double r5,force_beck;
double aaij,alphaij,betaij;
double term1,term1inv,term2,term3,term4,term5,term6;
double phi_beck, r, rinv;
double r5, force_beck;
double aaij, alphaij, betaij;
double term1, term1inv, term2, term3, term4, term5, term6;
r = sqrt(rsq);
r5 = rsq*rsq*r;
r5 = rsq * rsq * r;
aaij = aa[itype][jtype];
alphaij = alpha[itype][jtype];
betaij = beta[itype][jtype];
term1 = aaij*aaij + rsq;
term2 = powint(term1,-5);
term3 = 21.672 + 30.0*aaij*aaij + 6.0*rsq;
term4 = alphaij + r5*betaij;
term5 = alphaij + 6.0*r5*betaij;
rinv = 1.0/r;
force_beck = AA[itype][jtype]*exp(-1.0*r*term4)*term5;
force_beck -= BB[itype][jtype]*r*term2*term3;
fforce = factor_lj*force_beck*rinv;
term1 = aaij * aaij + rsq;
term2 = powint(term1, -5);
term3 = 21.672 + 30.0 * aaij * aaij + 6.0 * rsq;
term4 = alphaij + r5 * betaij;
term5 = alphaij + 6.0 * r5 * betaij;
rinv = 1.0 / r;
force_beck = AA[itype][jtype] * exp(-1.0 * r * term4) * term5;
force_beck -= BB[itype][jtype] * r * term2 * term3;
fforce = factor_lj * force_beck * rinv;
term6 = powint(term1,-3);
term1inv = 1.0/term1;
phi_beck = AA[itype][jtype]*exp(-1.0*r*term4);
phi_beck -= BB[itype][jtype]*term6*(1.0+(2.709+3.0*aaij*aaij)*term1inv);
term6 = powint(term1, -3);
term1inv = 1.0 / term1;
phi_beck = AA[itype][jtype] * exp(-1.0 * r * term4);
phi_beck -= BB[itype][jtype] * term6 * (1.0 + (2.709 + 3.0 * aaij * aaij) * term1inv);
return factor_lj*phi_beck;
return factor_lj * phi_beck;
}

109
src/OPENMP/pair_beck_omp.cpp
View File

@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -13,24 +12,24 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "pair_beck_omp.h"
#include <cmath>
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neigh_list.h"
#include "math_special.h"
#include "neigh_list.h"
#include "suffix.h"
#include <cmath>
#include "omp_compat.h"
using namespace LAMMPS_NS;
using namespace MathSpecial;
/* ---------------------------------------------------------------------- */
PairBeckOMP::PairBeckOMP(LAMMPS *lmp) :
PairBeck(lmp), ThrOMP(lmp, THR_PAIR)
PairBeckOMP::PairBeckOMP(LAMMPS *lmp) : PairBeck(lmp), ThrOMP(lmp, THR_PAIR)
{
suffix_flag |= Suffix::OMP;
respa_enable = 0;
@ -40,14 +39,14 @@ PairBeckOMP::PairBeckOMP(LAMMPS *lmp) :
void PairBeckOMP::compute(int eflag, int vflag)
{
ev_init(eflag,vflag);
ev_init(eflag, vflag);
const int nall = atom->nlocal + atom->nghost;
const int nthreads = comm->nthreads;
const int inum = list->inum;
#if defined(_OPENMP)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag, vflag)
#endif
{
int ifrom, ito, tid;
@ -59,41 +58,47 @@ void PairBeckOMP::compute(int eflag, int vflag)
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
else eval<1,1,0>(ifrom, ito, thr);
if (force->newton_pair)
eval<1, 1, 1>(ifrom, ito, thr);
else
eval<1, 1, 0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
else eval<1,0,0>(ifrom, ito, thr);
if (force->newton_pair)
eval<1, 0, 1>(ifrom, ito, thr);
else
eval<1, 0, 0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
else eval<0,0,0>(ifrom, ito, thr);
if (force->newton_pair)
eval<0, 0, 1>(ifrom, ito, thr);
else
eval<0, 0, 0>(ifrom, ito, thr);
}
thr->timer(Timer::PAIR);
reduce_thr(this, eflag, vflag, thr);
} // end of omp parallel region
} // end of omp parallel region
}
template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
void PairBeckOMP::eval(int iifrom, int iito, ThrData * const thr)
void PairBeckOMP::eval(int iifrom, int iito, ThrData *const thr)
{
int i,j,ii,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,r5,force_beck,factor_lj;
double r,rinv;
double aaij,alphaij,betaij;
double term1,term1inv,term2,term3,term4,term5,term6;
int *ilist,*jlist,*numneigh,**firstneigh;
int i, j, ii, jj, jnum, itype, jtype;
double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
double rsq, r5, force_beck, factor_lj;
double r, rinv;
double aaij, alphaij, betaij;
double term1, term1inv, term2, term3, term4, term5, term6;
int *ilist, *jlist, *numneigh, **firstneigh;
evdwl = 0.0;
const auto * _noalias const x = (dbl3_t *) atom->x[0];
auto * _noalias const f = (dbl3_t *) thr->get_f()[0];
const auto *_noalias const x = (dbl3_t *) atom->x[0];
auto *_noalias const f = (dbl3_t *) thr->get_f()[0];
int *type = atom->type;
int nlocal = atom->nlocal;
double *special_lj = force->special_lj;
double fxtmp,fytmp,fztmp;
double fxtmp, fytmp, fztmp;
ilist = list->ilist;
numneigh = list->numneigh;
@ -110,7 +115,7 @@ void PairBeckOMP::eval(int iifrom, int iito, ThrData * const thr)
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
fxtmp=fytmp=fztmp=0.0;
fxtmp = fytmp = fztmp = 0.0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
@ -120,45 +125,45 @@ void PairBeckOMP::eval(int iifrom, int iito, ThrData * const thr)
delx = xtmp - x[j].x;
dely = ytmp - x[j].y;
delz = ztmp - x[j].z;
rsq = delx*delx + dely*dely + delz*delz;
rsq = delx * delx + dely * dely + delz * delz;
jtype = type[j];
if (rsq < cutsq[itype][jtype]) {
r = sqrt(rsq);
r5 = rsq*rsq*r;
r5 = rsq * rsq * r;
aaij = aa[itype][jtype];
alphaij = alpha[itype][jtype];
betaij = beta[itype][jtype];
term1 = aaij*aaij + rsq;
term2 = powint(term1,-5);
term3 = 21.672 + 30.0*aaij*aaij + 6.0*rsq;
term4 = alphaij + r5*betaij;
term5 = alphaij + 6.0*r5*betaij;
rinv = 1.0/r;
force_beck = AA[itype][jtype]*exp(-1.0*r*term4)*term5;
force_beck -= BB[itype][jtype]*r*term2*term3;
term1 = aaij * aaij + rsq;
term2 = powint(term1, -5);
term3 = 21.672 + 30.0 * aaij * aaij + 6.0 * rsq;
term4 = alphaij + r5 * betaij;
term5 = alphaij + 6.0 * r5 * betaij;
rinv = 1.0 / r;
force_beck = AA[itype][jtype] * exp(-1.0 * r * term4) * term5;
force_beck -= BB[itype][jtype] * r * term2 * term3;
fpair = factor_lj*force_beck*rinv;
fpair = factor_lj * force_beck * rinv;
f[i].x += delx*fpair;
f[i].y += dely*fpair;
f[i].z += delz*fpair;
f[i].x += delx * fpair;
f[i].y += dely * fpair;
f[i].z += delz * fpair;
if (NEWTON_PAIR || j < nlocal) {
f[j].x -= delx*fpair;
f[j].y -= dely*fpair;
f[j].z -= delz*fpair;
f[j].x -= delx * fpair;
f[j].y -= dely * fpair;
f[j].z -= delz * fpair;
}
if (EFLAG) {
term6 = powint(term1,-3);
term1inv = 1.0/term1;
evdwl = AA[itype][jtype]*exp(-1.0*r*term4);
evdwl -= BB[itype][jtype]*term6*(1.0+(2.709+3.0*aaij*aaij)*term1inv);
term6 = powint(term1, -3);
term1inv = 1.0 / term1;
evdwl = AA[itype][jtype] * exp(-1.0 * r * term4);
evdwl -= BB[itype][jtype] * term6 * (1.0 + (2.709 + 3.0 * aaij * aaij) * term1inv);
evdwl *= factor_lj;
}
if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR,
evdwl,0.0,fpair,delx,dely,delz,thr);
if (EVFLAG)
ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, dely, delz, thr);
}
}
f[i].x += fxtmp;