diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index cb8338da72..3f80f2101d 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -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