Merge branch 'master' into fix_python_dynmat (eab88b98) · Commits · 郑智淋 / lammps

src/KSPACE/msm.cpp

+31 −26

Original line number	Diff line number	Diff line
		@@ -362,6 +362,7 @@ void MSM::setup()

		nmax_direct = 8(nxhi_direct+1)(nyhi_direct+1)*(nzhi_direct+1);

		deallocate();
		if (peratom_allocate_flag) deallocate_peratom();

		// compute direct sum interaction weights
		@@ -612,8 +613,6 @@ void MSM::compute(int eflag, int vflag)

		void MSM::allocate()
		{
		deallocate();

		// interpolation coeffs

		order_allocated = order;
		@@ -635,9 +634,9 @@ void MSM::allocate()
		// allocate memory for each grid level

		for (int n=0; n<levels; n++) {

		memory->create3d_offset(qgrid[n],nzlo_out[n],nzhi_out[n],
		nylo_out[n],nyhi_out[n],nxlo_out[n],nxhi_out[n],"msm:qgrid");

		memory->create3d_offset(egrid[n],nzlo_out[n],nzhi_out[n],
		nylo_out[n],nyhi_out[n],nxlo_out[n],nxhi_out[n],"msm:egrid");

		@@ -660,25 +659,31 @@ void MSM::allocate()

		void MSM::deallocate()
		{
		delete cg_all;
		cg_all = nullptr;

		memory->destroy2d_offset(phi1d,-order_allocated);
		memory->destroy2d_offset(dphi1d,-order_allocated);

		if (cg_all) delete cg_all;
		cg_all = nullptr;

		for (int n=0; n<levels; n++) {
		if (qgrid[n])
		memory->destroy3d_offset(qgrid[n],nzlo_out[n],nylo_out[n],nxlo_out[n]);

		if (egrid[n])
		memory->destroy3d_offset(egrid[n],nzlo_out[n],nylo_out[n],nxlo_out[n]);

		if (world_levels)
		if (world_levels[n] != MPI_COMM_NULL)
		MPI_Comm_free(&world_levels[n]);
		world_levels[n] = MPI_COMM_NULL;
		active_flag[n] = 0;

		if (cg) {
		if (cg[n]) {
		delete cg[n];
		cg[n] = nullptr;
		}
		}
		}
		}

		/* ----------------------------------------------------------------------
		allocate per-atom virial memory that depends on # of grid points
		@@ -765,7 +770,6 @@ void MSM::deallocate_peratom()

		void MSM::allocate_levels()
		{
		deallocate_levels();
		ngrid = new int[levels];

		cg = new GridComm*[levels];
		@@ -815,21 +819,21 @@ void MSM::allocate_levels()
		v5grid = new double***[levels];

		for (int n=0; n<levels; n++) {
		cg[n] = nullptr;
		cg[n] = NULL;
		world_levels[n] = MPI_COMM_NULL;
		active_flag[n] = 0;
		cg_peratom[n] = nullptr;
		cg_peratom[n] = NULL;

		qgrid[n] = nullptr;
		egrid[n] = nullptr;
		qgrid[n] = NULL;
		egrid[n] = NULL;

		v0grid[n] = nullptr;
		v1grid[n] = nullptr;
		v2grid[n] = nullptr;
		v3grid[n] = nullptr;
		v4grid[n] = nullptr;
		v5grid[n] = nullptr;
		v0grid[n] = NULL;
		v1grid[n] = NULL;
		v2grid[n] = NULL;
		v3grid[n] = NULL;
		v4grid[n] = NULL;
		v5grid[n] = NULL;
		}

		}

		/* ----------------------------------------------------------------------
		@@ -1105,6 +1109,7 @@ void MSM::set_grid_global()

		if (!domain->nonperiodic) levels -= 1;

		deallocate_levels();
		allocate_levels();

		// find number of grid levels in each direction

src/atom_vec.cpp

+43 −35

Original line number	Diff line number	Diff line
		@@ -33,6 +33,8 @@ using namespace MathConst;
		#define DELTA 16384
		#define DELTA_BONUS 8192

		int AtomVec::num_atom_vecs = 0;

		/* ---------------------------------------------------------------------- */

		AtomVec::AtomVec(LAMMPS *lmp) : Pointers(lmp)
		@@ -54,6 +56,8 @@ AtomVec::AtomVec(LAMMPS *lmp) : Pointers(lmp)

		threads = NULL;

		++num_atom_vecs;

		// peratom variables auto-included in corresponding child style fields string
		// these fields cannot be specified in the fields string

		@@ -93,9 +97,12 @@ AtomVec::~AtomVec()
		int datatype,cols;
		void *pdata;

		--num_atom_vecs;

		for (int i = 0; i < nargcopy; i++) delete [] argcopy[i];
		delete [] argcopy;

		if (num_atom_vecs == 0) {
		memory->destroy(atom->tag);
		memory->destroy(atom->type);
		memory->destroy(atom->mask);
		@@ -134,6 +141,7 @@ AtomVec::~AtomVec()
		}
		}
		}
		}

		destroy_method(&mgrow);
		destroy_method(&mcopy);

src/atom_vec.h

+4 −0

Original line number	Diff line number	Diff line
		@@ -209,6 +209,10 @@ class AtomVec : protected Pointers {

		bool *threads;

		// counter for atom vec instances

		static int num_atom_vecs;

		// local methods

		void grow_nmax();

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