use local variables for more efficient force accumulation (639fb6f4) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_sw.cpp

+21 −10

Original line number	Diff line number	Diff line
		@@ -106,6 +106,8 @@ void PairSW::compute(int eflag, int vflag)
		numneigh = list->numneigh;
		firstneigh = list->firstneigh;

		double fxtmp,fytmp,fztmp;

		// loop over full neighbor list of my atoms

		for (ii = 0; ii < inum; ii++) {
		@@ -115,6 +117,7 @@ void PairSW::compute(int eflag, int vflag)
		xtmp = x[i][0];
		ytmp = x[i][1];
		ztmp = x[i][2];
		fxtmp = fytmp = fztmp = 0.0;

		// two-body interactions, skip half of them

		@@ -154,12 +157,11 @@ void PairSW::compute(int eflag, int vflag)
		if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
		}


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

		f[i][0] += delx*fpair;
		f[i][1] += dely*fpair;
		f[i][2] += delz*fpair;
		fxtmp += delx*fpair;
		fytmp += dely*fpair;
		fztmp += delz*fpair;
		f[j][0] -= delx*fpair;
		f[j][1] -= dely*fpair;
		f[j][2] -= delz*fpair;
		@@ -179,6 +181,9 @@ void PairSW::compute(int eflag, int vflag)
		delr1[2] = x[j][2] - ztmp;
		rsq1 = delr1[0]delr1[0] + delr1[1]delr1[1] + delr1[2]*delr1[2];

		double fjxtmp,fjytmp,fjztmp;
		fjxtmp = fjytmp = fjztmp = 0.0;

		for (kk = jj+1; kk < numshort; kk++) {
		k = neighshort[kk];
		ktype = map[type[k]];
		@@ -193,19 +198,25 @@ void PairSW::compute(int eflag, int vflag)
		threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
		rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);

		f[i][0] -= fj[0] + fk[0];
		f[i][1] -= fj[1] + fk[1];
		f[i][2] -= fj[2] + fk[2];
		f[j][0] += fj[0];
		f[j][1] += fj[1];
		f[j][2] += fj[2];
		fxtmp -= fj[0] + fk[0];
		fytmp -= fj[1] + fk[1];
		fztmp -= fj[2] + fk[2];
		fjxtmp += fj[0];
		fjytmp += fj[1];
		fjztmp += fj[2];
		f[k][0] += fk[0];
		f[k][1] += fk[1];
		f[k][2] += fk[2];

		if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
		}
		f[j][0] += fjxtmp;
		f[j][1] += fjytmp;
		f[j][2] += fjztmp;
		}
		f[i][0] += fxtmp;
		f[i][1] += fytmp;
		f[i][2] += fztmp;
		}

		if (vflag_fdotr) virial_fdotr_compute();

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