void Reset( reax_system *system, control_params *control, simulation_data *data, storage *workspace, reax_list **lists, MPI_Comm comm ) { Reset_Atoms( system, control ); Reset_Simulation_Data( data, control->virial ); Reset_Workspace( system, workspace ); Reset_Neighbor_Lists( system, control, workspace, lists, comm ); }
int Init_Workspace( reax_system *system, control_params *control, storage *workspace, MPI_Comm comm, char *msg ) { int ret; ret = Allocate_Workspace( system, control, workspace, system->local_cap, system->total_cap, comm, msg ); if( ret != SUCCESS ) return ret; memset( &(workspace->realloc), 0, sizeof(reallocate_data) ); Reset_Workspace( system, workspace ); /* Initialize the Taper function */ Init_Taper( control, workspace, comm ); return SUCCESS; }