fixed missing initialization of xpbc as well as deallocation in constructor (bfd711ad) · Commits · 郑智淋 / lammps

src/USER-SCAFACOS/scafacos.cpp

+7 −3

Original line number	Diff line number	Diff line
		@@ -74,6 +74,7 @@ Scafacos::Scafacos(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg)
		initialized = 0;

		maxatom = 0;
		xpbc = NULL;
		epot = NULL;
		efield = NULL;
		}
		@@ -84,6 +85,7 @@ Scafacos::~Scafacos()
		{
		delete [] method;

		memory->destroy(xpbc);
		memory->destroy(epot);
		memory->destroy(efield);

		@@ -221,10 +223,12 @@ void Scafacos::compute(int eflag, int vflag)
		// pack coords into xpbc and apply PBC
		memcpy(xpbc,&x[0][0],3nlocalsizeof(double));

		int j = 0;
		//int j = 0;
		for (int i = 0; i < nlocal; i++) {
		domain->remap(&xpbc[j]);
		j += 3;
		if (domain->xperiodic) domain->remap(&xpbc[3*i]);
		if (domain->yperiodic) domain->remap(&xpbc[3*i+1]);
		if (domain->zperiodic) domain->remap(&xpbc[3*i+2]);
		//j += 3;
		}

		// if simulation box has changed, call fcs_tune()