forked from lijiext/lammps
update several pair styles to be compliant with refactored respa lists data structures
This commit is contained in:
parent
0966e14e73
commit
2c7528811d
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@ -263,22 +263,6 @@ void PairLJLongDipoleLong::init_style()
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if (force->kspace) g_ewald = force->kspace->g_ewald;
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}
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/* ----------------------------------------------------------------------
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neighbor callback to inform pair style of neighbor list to use
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regular or rRESPA
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------------------------------------------------------------------------- */
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void PairLJLongDipoleLong::init_list(int id, NeighList *ptr)
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{
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if (id == 0) list = ptr;
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else if (id == 1) listinner = ptr;
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else if (id == 2) listmiddle = ptr;
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else if (id == 3) listouter = ptr;
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if (id)
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error->all(FLERR,"Pair style lj/long/dipole/long does not currently support respa");
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}
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/* ----------------------------------------------------------------------
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init for one type pair i,j and corresponding j,i
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------------------------------------------------------------------------- */
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@ -34,7 +34,6 @@ class PairLJLongDipoleLong : public Pair {
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virtual void settings(int, char **);
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void coeff(int, char **);
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void init_style();
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void init_list(int, class NeighList *);
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double init_one(int, int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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@ -726,7 +726,7 @@ void PairLJLongCoulLongOpt::eval_outer()
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double cut_in_off_sq = cut_in_off*cut_in_off;
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double cut_in_on_sq = cut_in_on*cut_in_on;
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ineighn = (ineigh = listouter->ilist)+listouter->inum;
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ineighn = (ineigh = list->ilist)+list->inum;
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for (; ineigh<ineighn; ++ineigh) { // loop over my atoms
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i = *ineigh; fi = f0+3*i;
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@ -735,7 +735,7 @@ void PairLJLongCoulLongOpt::eval_outer()
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lj1i = lj1[typei]; lj2i = lj2[typei]; lj3i = lj3[typei]; lj4i = lj4[typei];
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cutsqi = cutsq[typei]; cut_ljsqi = cut_ljsq[typei];
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memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
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jneighn = (jneigh = listouter->firstneigh[i])+listouter->numneigh[i];
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jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
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for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
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j = *jneigh;
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@ -378,19 +378,6 @@ void PairLJCutTholeLong::init_style()
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if (ncoultablebits) init_tables(cut_coul,cut_respa);
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}
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/* ----------------------------------------------------------------------
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neighbor callback to inform pair style of neighbor list to use
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regular or rRESPA
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------------------------------------------------------------------------- */
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void PairLJCutTholeLong::init_list(int id, NeighList *ptr)
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{
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if (id == 0) list = ptr;
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else if (id == 1) listinner = ptr;
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else if (id == 2) listmiddle = ptr;
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else if (id == 3) listouter = ptr;
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}
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/* ----------------------------------------------------------------------
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init for one type pair i,j and corresponding j,i
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------------------------------------------------------------------------- */
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@ -34,7 +34,6 @@ class PairLJCutTholeLong : public Pair {
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virtual void settings(int, char **);
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void coeff(int, char **);
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virtual void init_style();
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void init_list(int, class NeighList *);
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virtual double init_one(int, int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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@ -686,19 +686,6 @@ void PairLJCutCoulLongSoft::init_style()
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g_ewald = force->kspace->g_ewald;
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}
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/* ----------------------------------------------------------------------
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neighbor callback to inform pair style of neighbor list to use
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regular or rRESPA
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------------------------------------------------------------------------- */
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void PairLJCutCoulLongSoft::init_list(int id, NeighList *ptr)
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{
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if (id == 0) list = ptr;
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else if (id == 1) listinner = ptr;
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else if (id == 2) listmiddle = ptr;
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else if (id == 3) listouter = ptr;
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}
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/* ----------------------------------------------------------------------
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init for one type pair i,j and corresponding j,i
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------------------------------------------------------------------------- */
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@ -319,7 +319,7 @@ void PairBuckLongCoulLongOMP::compute_inner()
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const int nall = atom->nlocal + atom->nghost;
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const int nthreads = comm->nthreads;
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const int inum = listinner->inum;
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const int inum = list->inum_inner;
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#if defined(_OPENMP)
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#pragma omp parallel default(none)
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#endif
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@ -343,7 +343,7 @@ void PairBuckLongCoulLongOMP::compute_middle()
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const int nall = atom->nlocal + atom->nghost;
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const int nthreads = comm->nthreads;
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const int inum = listmiddle->inum;
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const int inum = list->inum_middle;
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#if defined(_OPENMP)
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#pragma omp parallel default(none)
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@ -373,7 +373,7 @@ void PairBuckLongCoulLongOMP::compute_outer(int eflag, int vflag)
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const int nall = atom->nlocal + atom->nghost;
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const int nthreads = comm->nthreads;
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const int inum = listouter->inum;
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const int inum = list->inum;
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#if defined(_OPENMP)
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#pragma omp parallel default(none) shared(eflag,vflag)
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@ -811,7 +811,7 @@ void PairBuckLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const t
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const double *x0 = x[0];
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double *f0 = f[0], *fi = 0;
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int *ilist = listinner->ilist;
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int *ilist = list->ilist_inner;
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const int newton_pair = force->newton_pair;
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@ -835,7 +835,7 @@ void PairBuckLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const t
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memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
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cut_bucksqi = cut_bucksq[typei = type[i]];
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buck1i = buck1[typei]; buck2i = buck2[typei]; rhoinvi = rhoinv[typei];
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jneighn = (jneigh = listinner->firstneigh[i])+listinner->numneigh[i];
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jneighn = (jneigh = list->firstneigh_inner[i])+list->numneigh_inner[i];
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for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
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j = *jneigh;
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@ -904,7 +904,7 @@ void PairBuckLongCoulLongOMP::eval_middle(int iifrom, int iito, ThrData * const
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const double *x0 = x[0];
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double *f0 = f[0], *fi = 0;
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int *ilist = listmiddle->ilist;
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int *ilist = list->ilist_middle;
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const int newton_pair = force->newton_pair;
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@ -932,7 +932,7 @@ void PairBuckLongCoulLongOMP::eval_middle(int iifrom, int iito, ThrData * const
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memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
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cut_bucksqi = cut_bucksq[typei = type[i]];
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buck1i = buck1[typei]; buck2i = buck2[typei]; rhoinvi = rhoinv[typei];
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jneighn = (jneigh = listmiddle->firstneigh[i])+listmiddle->numneigh[i];
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jneighn = (jneigh = list->firstneigh_middle[i])+list->numneigh_middle[i];
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for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
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j = *jneigh;
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@ -1009,7 +1009,7 @@ void PairBuckLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const t
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const double *x0 = x[0];
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double *f0 = f[0], *fi = f0;
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int *ilist = listouter->ilist;
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int *ilist = list->ilist;
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int i, j, ii;
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int *jneigh, *jneighn, typei, typej, ni, respa_flag;
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@ -1035,7 +1035,7 @@ void PairBuckLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const t
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buckai = buck_a[typei]; buckci = buck_c[typei]; rhoinvi = rhoinv[typei];
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cutsqi = cutsq[typei]; cut_bucksqi = cut_bucksq[typei];
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memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
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jneighn = (jneigh = listouter->firstneigh[i])+listouter->numneigh[i];
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jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
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for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
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j = *jneigh;
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@ -317,7 +317,7 @@ void PairLJLongCoulLongOMP::compute_inner()
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const int nall = atom->nlocal + atom->nghost;
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const int nthreads = comm->nthreads;
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const int inum = listinner->inum;
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const int inum = list->inum_inner;
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#if defined(_OPENMP)
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#pragma omp parallel default(none)
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#endif
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@ -341,7 +341,7 @@ void PairLJLongCoulLongOMP::compute_middle()
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const int nall = atom->nlocal + atom->nghost;
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const int nthreads = comm->nthreads;
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const int inum = listmiddle->inum;
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const int inum = list->inum_middle;
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#if defined(_OPENMP)
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#pragma omp parallel default(none)
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@ -371,7 +371,7 @@ void PairLJLongCoulLongOMP::compute_outer(int eflag, int vflag)
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const int nall = atom->nlocal + atom->nghost;
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const int nthreads = comm->nthreads;
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const int inum = listouter->inum;
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const int inum = list->inum;
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#if defined(_OPENMP)
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#pragma omp parallel default(none) shared(eflag,vflag)
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@ -805,7 +805,7 @@ void PairLJLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const thr
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const double *x0 = x[0];
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double *f0 = f[0], *fi = 0;
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int *ilist = listinner->ilist;
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int *ilist = list->ilist_inner;
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const int newton_pair = force->newton_pair;
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@ -828,7 +828,7 @@ void PairLJLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const thr
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memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
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cut_ljsqi = cut_ljsq[typei = type[i]];
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lj1i = lj1[typei]; lj2i = lj2[typei];
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jneighn = (jneigh = listinner->firstneigh[i])+listinner->numneigh[i];
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jneighn = (jneigh = list->firstneigh_inner[i])+list->numneigh_inner[i];
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for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
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j = *jneigh;
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ni = sbmask(j);
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@ -896,7 +896,7 @@ void PairLJLongCoulLongOMP::eval_middle(int iifrom, int iito, ThrData * const th
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const double *x0 = x[0];
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double *f0 = f[0], *fi = 0;
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int *ilist = listmiddle->ilist;
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int *ilist = list->ilist_middle;
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const int newton_pair = force->newton_pair;
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@ -925,7 +925,7 @@ void PairLJLongCoulLongOMP::eval_middle(int iifrom, int iito, ThrData * const th
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memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
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cut_ljsqi = cut_ljsq[typei = type[i]];
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lj1i = lj1[typei]; lj2i = lj2[typei];
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jneighn = (jneigh = listmiddle->firstneigh[i])+listmiddle->numneigh[i];
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jneighn = (jneigh = list->firstneigh_middle[i])+list->numneigh_middle[i];
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for (; jneigh<jneighn; ++jneigh) {
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j = *jneigh;
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@ -1000,7 +1000,7 @@ void PairLJLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const thr
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const double *x0 = x[0];
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double *f0 = f[0], *fi = f0;
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int *ilist = listouter->ilist;
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int *ilist = list->ilist;
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int i, j, ii;
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int *jneigh, *jneighn, typei, typej, ni, respa_flag;
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@ -1027,7 +1027,7 @@ void PairLJLongCoulLongOMP::eval_outer(int iiform, int iito, ThrData * const thr
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lj1i = lj1[typei]; lj2i = lj2[typei]; lj3i = lj3[typei]; lj4i = lj4[typei];
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cutsqi = cutsq[typei]; cut_ljsqi = cut_ljsq[typei];
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memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
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jneighn = (jneigh = listouter->firstneigh[i])+listouter->numneigh[i];
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jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
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for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
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j = *jneigh;
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@ -379,7 +379,7 @@ void PairLJLongTIP4PLongOMP::compute_inner()
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for (i = 0; i < nall; i++) hneigh_thr[i].t = 0;
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const int nthreads = comm->nthreads;
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const int inum = listinner->inum;
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const int inum = list->inum_inner;
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#if defined(_OPENMP)
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#pragma omp parallel default(none)
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#endif
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@ -403,7 +403,7 @@ void PairLJLongTIP4PLongOMP::compute_middle()
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const int nall = atom->nlocal + atom->nghost;
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const int nthreads = comm->nthreads;
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const int inum = listmiddle->inum;
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const int inum = list->inum_middle;
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#if defined(_OPENMP)
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#pragma omp parallel default(none)
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@ -457,7 +457,7 @@ void PairLJLongTIP4PLongOMP::compute_outer(int eflag, int vflag)
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}
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const int nthreads = comm->nthreads;
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const int inum = listouter->inum;
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const int inum = list->inum;
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#if defined(_OPENMP)
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#pragma omp parallel default(none) shared(eflag,vflag)
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@ -1126,9 +1126,9 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th
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double *lj1i, *lj2i;
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ilist = listinner->ilist;
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numneigh = listinner->numneigh;
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firstneigh = listinner->firstneigh;
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ilist = list->ilist_inner;
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numneigh = list->numneigh_inner;
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firstneigh = list->firstneigh_inner;
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// loop over neighbors of my atoms
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@ -1388,9 +1388,9 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t
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int ni;
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double *lj1i, *lj2i;
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ilist = listmiddle->ilist;
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numneigh = listmiddle->numneigh;
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firstneigh = listmiddle->firstneigh;
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ilist = list->ilist_middle;
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numneigh = list->numneigh_middle;
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firstneigh = list->firstneigh_middle;
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// loop over neighbors of my atoms
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@ -1656,9 +1656,9 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
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double fxtmp,fytmp,fztmp;
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ilist = listouter->ilist;
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numneigh = listouter->numneigh;
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firstneigh = listouter->firstneigh;
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ilist = list->ilist;
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numneigh = list->numneigh;
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firstneigh = list->firstneigh;
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// loop over neighbors of my atoms
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