add temporary force accumulation to local variables for vashishta styles (02510ec3) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_vashishta.cpp

+21 −9

Original line number	Diff line number	Diff line
		@@ -107,6 +107,8 @@ void PairVashishta::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++) {
		@@ -116,6 +118,7 @@ void PairVashishta::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

		@@ -157,9 +160,9 @@ void PairVashishta::compute(int eflag, int vflag)

		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;
		@@ -180,6 +183,9 @@ void PairVashishta::compute(int eflag, int vflag)
		rsq1 = delr1[0]delr1[0] + delr1[1]delr1[1] + delr1[2]*delr1[2];
		if (rsq1 >= params[ijparam].cutsq2) continue;

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

		for (kk = jj+1; kk < numshort; kk++) {
		k = neighshort[kk];
		ktype = map[type[k]];
		@@ -195,19 +201,25 @@ void PairVashishta::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();

src/MANYBODY/pair_vashishta_table.cpp

+22 −10

Original line number	Diff line number	Diff line
		@@ -80,6 +80,8 @@ void PairVashishtaTable::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++) {
		@@ -89,6 +91,7 @@ void PairVashishtaTable::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

		@@ -126,13 +129,13 @@ void PairVashishtaTable::compute(int eflag, int vflag)

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

		twobody_table(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;
		@@ -153,6 +156,9 @@ void PairVashishtaTable::compute(int eflag, int vflag)
		rsq1 = delr1[0]delr1[0] + delr1[1]delr1[1] + delr1[2]*delr1[2];
		if (rsq1 >= params[ijparam].cutsq2) continue;

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

		for (kk = jj+1; kk < numshort; kk++) {
		k = neighshort[kk];
		ktype = map[type[k]];
		@@ -168,19 +174,25 @@ void PairVashishtaTable::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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