build short neighbor list for sw on based on ij parameters only (b1567717) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_sw.cpp

+5 −7

Original line number	Diff line number	Diff line
		@@ -100,7 +100,6 @@ void PairSW::compute(int eflag, int vflag)
		int *type = atom->type;
		int nlocal = atom->nlocal;
		int newton_pair = force->newton_pair;
		const double cutshortsq = cutmax*cutmax;

		inum = list->inum;
		ilist = list->ilist;
		@@ -132,7 +131,11 @@ void PairSW::compute(int eflag, int vflag)
		delz = ztmp - x[j][2];
		rsq = delxdelx + delydely + delz*delz;

		if (rsq < cutshortsq) {
		jtype = map[type[j]];
		ijparam = elem2param[itype][jtype][jtype];
		if (rsq >= params[ijparam].cutsq) {
		continue;
		} else {
		neighshort[numshort++] = j;
		if (numshort >= maxshort) {
		maxshort += maxshort/2;
		@@ -151,9 +154,6 @@ void PairSW::compute(int eflag, int vflag)
		if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
		}

		jtype = map[type[j]];
		ijparam = elem2param[itype][jtype][jtype];
		if (rsq >= params[ijparam].cutsq) continue;

		twobody(&params[ijparam],rsq,fpair,eflag,evdwl);

		@@ -178,7 +178,6 @@ void PairSW::compute(int eflag, int vflag)
		delr1[1] = x[j][1] - ytmp;
		delr1[2] = x[j][2] - ztmp;
		rsq1 = delr1[0]delr1[0] + delr1[1]delr1[1] + delr1[2]*delr1[2];
		if (rsq1 >= params[ijparam].cutsq) continue;

		for (kk = jj+1; kk < numshort; kk++) {
		k = neighshort[kk];
		@@ -190,7 +189,6 @@ void PairSW::compute(int eflag, int vflag)
		delr2[1] = x[k][1] - ytmp;
		delr2[2] = x[k][2] - ztmp;
		rsq2 = delr2[0]delr2[0] + delr2[1]delr2[1] + delr2[2]*delr2[2];
		if (rsq2 >= params[ikparam].cutsq) continue;

		threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
		rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);

src/USER-OMP/pair_sw_omp.cpp

+6 −9

Original line number	Diff line number	Diff line
		@@ -87,7 +87,6 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
		const tagint * _noalias const tag = atom->tag;
		const int * _noalias const type = atom->type;
		const int nlocal = atom->nlocal;
		const double cutshortsq = cutmax*cutmax;

		ilist = list->ilist;
		numneigh = list->numneigh;
		@@ -124,11 +123,15 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
		delz = ztmp - x[j].z;
		rsq = delxdelx + delydely + delz*delz;

		if (rsq < cutshortsq) {
		jtype = map[type[j]];
		ijparam = elem2param[itype][jtype][jtype];
		if (rsq >= params[ijparam].cutsq) {
		continue;
		} else {
		neighshort_thr[numshort++] = j;
		if (numshort >= maxshort_thr) {
		maxshort_thr += maxshort_thr/2;
		memory->grow(neighshort_thr,maxshort_thr,"pair_thr:neighshort_thr");
		memory->grow(neighshort_thr,maxshort_thr,"pair:neighshort_thr");
		}
		}

		@@ -143,10 +146,6 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
		if (x[j].z == ztmp && x[j].y == ytmp && x[j].x < xtmp) continue;
		}

		jtype = map[type[j]];
		ijparam = elem2param[itype][jtype][jtype];
		if (rsq >= params[ijparam].cutsq) continue;

		twobody(&params[ijparam],rsq,fpair,EFLAG,evdwl);

		fxtmp += delx*fpair;
		@@ -170,7 +169,6 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
		delr1[1] = x[j].y - ytmp;
		delr1[2] = x[j].z - ztmp;
		rsq1 = delr1[0]delr1[0] + delr1[1]delr1[1] + delr1[2]*delr1[2];
		if (rsq1 >= params[ijparam].cutsq) continue;

		double fjxtmp,fjytmp,fjztmp;
		fjxtmp = fjytmp = fjztmp = 0.0;
		@@ -185,7 +183,6 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
		delr2[1] = x[k].y - ytmp;
		delr2[2] = x[k].z - ztmp;
		rsq2 = delr2[0]delr2[0] + delr2[1]delr2[1] + delr2[2]*delr2[2];
		if (rsq2 >= params[ikparam].cutsq) continue;

		threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
		rsq1,rsq2,delr1,delr2,fj,fk,EFLAG,evdwl);

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