roll back ineffective changes and add zeroing of allocated storage (d6a12f6c) · Commits · 郑智淋 / lammps

src/USER-REAXC/pair_reaxc.cpp

+4 −2

Original line number	Diff line number	Diff line
		@@ -73,12 +73,13 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
		one_coeff = 1;
		manybody_flag = 1;
		ghostneigh = 1;
		no_virial_fdotr_compute = 1;

		system = (reax_system *)
		memory->smalloc(sizeof(reax_system),"reax:system");
		memset(system,0,sizeof(reax_system));
		control = (control_params *)
		memory->smalloc(sizeof(control_params),"reax:control");
		memset(control,0,sizeof(control_params));
		data = (simulation_data *)
		memory->smalloc(sizeof(simulation_data),"reax:data");
		workspace = (storage *)
		@@ -88,6 +89,7 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
		memset(lists,0,LIST_N * sizeof(reax_list));
		out_control = (output_controls *)
		memory->smalloc(sizeof(output_controls),"reax:out_control");
		memset(out_control,0,sizeof(output_controls));
		mpi_data = (mpi_datatypes *)
		memory->smalloc(sizeof(mpi_datatypes),"reax:mpi");

		@@ -512,7 +514,7 @@ void PairReaxC::compute(int eflag, int vflag)
		evdwl = ecoul = 0.0;
		ev_init(eflag,vflag);

		if (vflag_either) control->virial = 1;
		if (vflag_global) control->virial = 1;
		else control->virial = 0;

		system->n = atom->nlocal; // my atoms