USER-DPD: properly compute AIRct_ssa values, and use them in fix_shardlow. (fb279a87) · Commits · 郑智淋 / lammps

src/USER-DPD/fix_shardlow.cpp

+23 −13

Original line number	Diff line number	Diff line
		@@ -538,10 +538,22 @@ void FixShardlow::initial_integrate(int vflag)
		dtsqrt = sqrt(update->dt);

		ii = 0;
		//Loop over all 14 directions (8 stages)
		for (airnum = 1; airnum <=8; airnum++){
		// process neighbors in the local AIR
		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++;
		}

		ii = inum;
		//Loop over all 13 outward directions (7 stages)
		for (airnum = 1; airnum <=7; airnum++){
		int ct = list->AIRct_ssa[airnum];

		if (airnum > 1) {
		// Communicate the updated velocities to all nodes
		comm->forward_comm_fix(this);

		@@ -550,12 +562,10 @@ void FixShardlow::initial_integrate(int vflag)
		memset(&(atom->uCond[nlocal]), 0, sizeof(double)*nghost);
		memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost);
		}
		}

		// process neighbors in this AIR
		while (ii < anum) {
		while (ct-- > 0) {
		i = ilist[ii];
		if (atom->ssaAIR[i] > airnum) break; /* done with curent AIR */
		int len = list->numneigh[i];
		if (len > 0) {
		if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len);
		@@ -565,7 +575,7 @@ void FixShardlow::initial_integrate(int vflag)
		}

		// Communicate the ghost deltas to the atom owners
		if (airnum > 1) comm->reverse_comm_fix(this);
		comm->reverse_comm_fix(this);

		} //End Loop over all directions For airnum = Top, Top-Right, Right, Bottom-Right, Back

+6 −2

Original line number	Diff line number	Diff line
		@@ -199,7 +199,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list)
		// loop over AIR ghost atoms, storing their local neighbors
		// since these are ghosts, must check if stencil bin is out of bounds
		for (int airnum = 2; airnum <= 8; airnum++) {
		list->AIRct_ssa[airnum - 1] = nb_ssa->gairct_ssa[airnum];
		int locAIRct = 0;
		for (i = gairhead_ssa[airnum]; i >= 0; i = bins[i]) {
		n = 0;
		neighptr = ipage->vget();
		@@ -254,13 +254,17 @@ void NPairHalfBinNewtonSSA::build(NeighList *list)
		}
		}

		if (n > 0) ilist[inum + (gnum++)] = i;
		if (n > 0) {
		ilist[inum + (gnum++)] = i;
		++locAIRct;
		}
		firstneigh[i] = neighptr;
		numneigh[i] = n;
		ipage->vgot(n);
		if (ipage->status())
		error->one(FLERR,"Neighbor (ghost) list overflow, boost neigh_modify one");
		}
		list->AIRct_ssa[airnum - 1] = locAIRct;
		}
		list->gnum = gnum;
		}