fix segfault and copy-n-modify issues with third order command (9298fe78) · Commits · 郑智淋 / lammps

src/USER-PHONON/third_order.cpp

+9 −5

Original line number	Diff line number	Diff line
		@@ -13,6 +13,7 @@
		#include "group.h"
		#include "force.h"
		#include "math_extra.h"
		#include "memory.h"
		#include "bond.h"
		#include "angle.h"
		#include "dihedral.h"
		@@ -40,7 +41,8 @@ ThirdOrder::ThirdOrder(LAMMPS *lmp) : Pointers(lmp), fp(NULL)

		ThirdOrder::~ThirdOrder()
		{
		if (fp) fclose(fp);
		if (fp && me == 0) fclose(fp);
		memory->destroy(groupmap);
		fp = NULL;
		}

		@@ -73,10 +75,11 @@ void ThirdOrder::setup()
		neighbor->ndanger = 0;

		// compute all forces
		update_force();

		external_force_clear = 0;
		eflag=0;
		vflag=0;
		update_force();

		if (gcount == atom->natoms)
		for (bigint i=0; i<atom->natoms; i++)
		@@ -92,8 +95,8 @@ void ThirdOrder::command(int narg, char **arg)
		MPI_Comm_rank(world,&me);

		if (domain->box_exist == 0)
		error->all(FLERR,"Dynamical_matrix command before simulation box is defined");
		if (narg < 2) error->all(FLERR,"Illegal dynamical_matrix command");
		error->all(FLERR,"Third_order command before simulation box is defined");
		if (narg < 2) error->all(FLERR,"Illegal third_oreder command");

		lmp->init();

		@@ -109,10 +112,11 @@ void ThirdOrder::command(int narg, char **arg)
		// group and style

		igroup = group->find(arg[0]);
		if (igroup == -1) error->all(FLERR,"Could not find dynamical matrix group ID");
		if (igroup == -1) error->all(FLERR,"Could not find third_order group ID");
		groupbit = group->bitmask[igroup];
		gcount = group->count(igroup);
		dynlen = (gcount)*3;
		memory->create(groupmap,atom->natoms,"total_group_map:totalgm");
		update->setupflag = 1;

		int style = -1;