(c7a515ac) · Commits · 郑智淋 / lammps

src/neighbor.cpp

+35 −0

Original line number	Diff line number	Diff line
		@@ -405,6 +405,13 @@ void Neighbor::init()
		firstneigh =
		(int *) memory->smalloc(maxlocalsizeof(int *),"neigh:firstneigh");
		add_pages(0);
		} else if (half && half_previous) {
		memory->sfree(numneigh);
		memory->sfree(firstneigh);
		numneigh =
		(int ) memory->smalloc(maxlocalsizeof(int),"neigh:numneigh");
		firstneigh =
		(int *) memory->smalloc(maxlocalsizeof(int *),"neigh:firstneigh");
		}

		if (full == 0 && full_previous) {
		@@ -420,6 +427,13 @@ void Neighbor::init()
		firstneigh_full =
		(int *) memory->smalloc(maxlocalsizeof(int *),"neigh:firstneigh_full");
		add_pages_full(0);
		} else if (full && full_previous) {
		memory->sfree(numneigh_full);
		memory->sfree(firstneigh_full);
		numneigh_full =
		(int ) memory->smalloc(maxlocalsizeof(int),"neigh:numneigh_full");
		firstneigh_full =
		(int *) memory->smalloc(maxlocalsizeof(int *),"neigh:firstneigh_full");
		}

		// setup/delete memory for shear history neighbor lists
		@@ -445,6 +459,12 @@ void Neighbor::init()
		firstshear = (double **)
		memory->smalloc(maxlocalsizeof(double ),"firstshear");
		add_pages_history(0);
		} else if (history >= 0 && history_previous >= 0) {
		memory->sfree(firsttouch);
		memory->sfree(firstshear);
		firsttouch = (int *) memory->smalloc(maxlocalsizeof(int *),"firsttouch");
		firstshear = (double **)
		memory->smalloc(maxlocalsizeof(double ),"firstshear");
		}

		// setup/delete memory for rRESPA neighbor lists
		@@ -489,6 +509,21 @@ void Neighbor::init()
		memory->smalloc(maxlocalsizeof(int ),"neigh:firstneigh_middle");
		add_pages_middle(0);
		}
		} else if (respa && respa_previous) {
		memory->sfree(numneigh_inner);
		memory->sfree(firstneigh_inner);
		numneigh_inner = (int *)
		memory->smalloc(maxlocal*sizeof(int),"neigh:numneigh_inner");
		firstneigh_inner = (int **)
		memory->smalloc(maxlocalsizeof(int ),"neigh:firstneigh_inner");
		if (respa == 2) {
		memory->sfree(numneigh_middle);
		memory->sfree(firstneigh_middle);
		numneigh_middle = (int *)
		memory->smalloc(maxlocal*sizeof(int),"neigh:numneigh_middle");
		firstneigh_middle = (int **)
		memory->smalloc(maxlocalsizeof(int ),"neigh:firstneigh_middle");
		}
		}

		if (respa) {

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