undo changes to vashishita/omp (7e8440cb) · Commits · 郑智淋 / lammps

src/USER-OMP/pair_vashishta_omp.cpp

+11 −22

Original line number	Diff line number	Diff line
		@@ -36,8 +36,6 @@ PairVashishtaOMP::PairVashishtaOMP(LAMMPS *lmp) :

		void PairVashishtaOMP::compute(int eflag, int vflag)
		{
		validateNeigh3Body();

		if (eflag \|\| vflag) {
		ev_setup(eflag,vflag);
		} else evflag = vflag_fdotr = 0;
		@@ -107,8 +105,6 @@ void PairVashishtaOMP::eval(int iifrom, int iito, ThrData * const thr)
		ztmp = x[i].z;
		fxtmp = fytmp = fztmp = 0.0;

		neigh3BodyCount[i] = 0;

		// two-body interactions, skip half of them

		jlist = firstneigh[i];
		@@ -118,21 +114,6 @@ void PairVashishtaOMP::eval(int iifrom, int iito, ThrData * const thr)
		j = jlist[jj];
		j &= NEIGHMASK;
		jtag = tag[j];
		jtype = map[type[j]];

		delx = xtmp - x[j].x;
		dely = ytmp - x[j].y;
		delz = ztmp - x[j].z;
		rsq = delxdelx + delydely + delz*delz;

		ijparam = elem2param[itype][jtype][jtype];

		if (rsq <= params[ijparam].cutsq2) {
		neigh3Body[i][neigh3BodyCount[i]] = j;
		neigh3BodyCount[i]++;
		}

		if (rsq >= params[ijparam].cutsq) continue;

		if (itag > jtag) {
		if ((itag+jtag) % 2 == 0) continue;
		@@ -144,7 +125,17 @@ void PairVashishtaOMP::eval(int iifrom, int iito, ThrData * const thr)
		if (x[j].z == ztmp && x[j].y == ytmp && x[j].x < xtmp) continue;
		}

		twobody(params[ijparam],rsq,fpair,EFLAG,evdwl,useTable);
		jtype = map[type[j]];

		delx = xtmp - x[j].x;
		dely = ytmp - x[j].y;
		delz = ztmp - x[j].z;
		rsq = delxdelx + delydely + delz*delz;

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

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

		fxtmp += delx*fpair;
		fytmp += dely*fpair;
		@@ -157,8 +148,6 @@ void PairVashishtaOMP::eval(int iifrom, int iito, ThrData * const thr)
		evdwl,0.0,fpair,delx,dely,delz,thr);
		}

		jlist = neigh3Body[i];
		jnum = neigh3BodyCount[i];
		jnumm1 = jnum - 1;

		for (jj = 0; jj < jnumm1; jj++) {

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