USER-DPD: remove unneeded gairct_ssa[] & anum vars, and some > 0 guards (3dddeef3) · Commits · 郑智淋 / lammps

src/USER-DPD/fix_shardlow.cpp

+5 −10

Original line number	Diff line number	Diff line
		@@ -499,7 +499,7 @@ void FixShardlow::ssa_update_dpde(

		void FixShardlow::initial_integrate(int vflag)
		{
		int i,ii,inum,anum;
		int i,ii,inum;
		int *ilist;

		int nlocal = atom->nlocal;
		@@ -532,7 +532,6 @@ void FixShardlow::initial_integrate(int vflag)
		v_t0 = (double ()[3]) memory->smalloc(sizeof(double)3*nghost, "FixShardlow:v_t0");

		inum = list->inum;
		anum = inum + list->gnum;
		ilist = list->ilist;

		dtsqrt = sqrt(update->dt);
		@@ -542,10 +541,8 @@ void FixShardlow::initial_integrate(int vflag)
		while (ii < inum) {
		i = ilist[ii];
		int len = list->numneigh[i];
		if (len > 0) {
		if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len);
		else ssa_update_dpd(i, &(list->firstneigh[i][0]), len);
		}
		ii++;
		}

		@@ -567,10 +564,8 @@ void FixShardlow::initial_integrate(int vflag)
		while (ct-- > 0) {
		i = ilist[ii];
		int len = list->numneigh[i];
		if (len > 0) {
		if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len);
		else ssa_update_dpd(i, &(list->firstneigh[i][0]), len);
		}
		ii++;
		}

+0 −4

Original line number	Diff line number	Diff line
		@@ -34,7 +34,6 @@ NBinSSA::NBinSSA(LAMMPS *lmp) : NBinStandard(lmp)
		binct_ssa = NULL;
		for (int i = 0; i < 9; i++) {
		gairhead_ssa[i] = -1;
		gairct_ssa[i] = 0;
		}
		}

		@@ -69,7 +68,6 @@ void NBinSSA::bin_atoms()

		for (i = 0; i < 9; i++) {
		gairhead_ssa[i] = -1;
		gairct_ssa[i] = 0;
		}

		for (i = 0; i < mbins; i++) {
		@@ -89,7 +87,6 @@ void NBinSSA::bin_atoms()
		if (mask[i] & bitmask) {
		bins[i] = gairhead_ssa[ibin];
		gairhead_ssa[ibin] = i;
		++(gairct_ssa[ibin]);
		}
		}
		} else {
		@@ -98,7 +95,6 @@ void NBinSSA::bin_atoms()
		if (ibin < 2) continue; // skip ghost atoms not in AIR
		bins[i] = gairhead_ssa[ibin];
		gairhead_ssa[ibin] = i;
		++(gairct_ssa[ibin]);
		}
		}
		for (i = nlocal-1; i >= 0; i--) {

+0 −1

Original line number	Diff line number	Diff line
		@@ -32,7 +32,6 @@ class NBinSSA : public NBinStandard {
		int *binlist_ssa; // index in neighlist of 1st local atom in each bin
		int *binct_ssa; // count of local atoms in each bin
		int gairhead_ssa[9]; // index of 1st ghost atom in each AIR
		int gairct_ssa[9]; // count of ghost atoms in each AIR
		int maxbin_ssa; // size of binlist_ssa and binct_ssa arrays

		// Bounds of the local atoms in the binhead array

+4 −5

Original line number	Diff line number	Diff line
		@@ -180,21 +180,20 @@ void NPairHalfBinNewtonSSA::build(NeighList *list)
		}
		}

		if (n > 0) {
		ilist[inum++] = i;
		}
		firstneigh[i] = neighptr;
		numneigh[i] = n;
		ipage->vgot(n);
		if (ipage->status())
		error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
		}
		// verify count of atoms in ibin
		if (binct_ssa[ibin] != (inum - binlist_ssa[ibin]))
		error->one(FLERR,"binct_ssa didn't agree with length in ilist");
		}
		}
		}

		list->inum = inum;
		list->AIRct_ssa[0] = list->inum = inum;

		// loop over AIR ghost atoms, storing their local neighbors
		// since these are ghosts, must check if stencil bin is out of bounds