Commit 83e458af authored by mkanski's avatar mkanski
Browse files

Cleaning changes 2

parent 99acb4ac

src/USER-REAXC/pair_reaxc.cpp

+2 −2
Original line number Diff line number Diff line
@@ -521,7 +521,7 @@ void PairReaxC::compute(int eflag, int vflag) 


  setup();



  Reset( lmp, system, control, data, workspace, &lists, world );

  Reset( system, control, data, workspace, &lists, world );

  workspace->realloc.num_far = write_reax_lists();

  // timing for filling in the reax lists

  if (comm->me == 0) {
@@ -531,7 +531,7 @@ void PairReaxC::compute(int eflag, int vflag) 


  // forces



  Compute_Forces(lmp, system,control,data,workspace,&lists,out_control,mpi_data);

  Compute_Forces(system,control,data,workspace,&lists,out_control,mpi_data);

  read_reax_forces(vflag);



  for(int k = 0; k < system->N; ++k) {

src/USER-REAXC/reaxc_bond_orders.cpp

+1 −2
Original line number Diff line number Diff line
@@ -360,8 +360,7 @@ int BOp( storage *workspace, reax_list *bonds, double bo_cut, 




void BO( reax_system *system, control_params * /*control*/, simulation_data * /*data*/,

         storage *workspace, reax_list **lists, output_controls * /*out_control*/,

         LAMMPS_NS::LAMMPS* lmp )

         storage *workspace, reax_list **lists, output_controls * /*out_control*/ )

{

  int i, j, pj, type_i, type_j;

  int start_i, end_i, sym_index;

src/USER-REAXC/reaxc_bond_orders.h

+1 −1
Original line number Diff line number Diff line
@@ -42,5 +42,5 @@ void Add_dBond_to_Forces_NPT( int, int, simulation_data*, 
int BOp(storage*, reax_list*, double, int, int, far_neighbor_data*,

        single_body_parameters*, single_body_parameters*, two_body_parameters*);

void BO( reax_system*, control_params*, simulation_data*,

         storage*, reax_list**, output_controls*, LAMMPS_NS::LAMMPS* = NULL );

         storage*, reax_list**, output_controls* );

#endif

src/USER-REAXC/reaxc_bonds.cpp

+1 −1
Original line number Diff line number Diff line
@@ -33,7 +33,7 @@ 


void Bonds( reax_system *system, control_params * /*control*/,

            simulation_data *data, storage *workspace, reax_list **lists,

            output_controls * /*out_control*/, LAMMPS_NS::LAMMPS* lmp )

            output_controls * /*out_control*/ )

{

  int i, j, pj, natoms;

  int start_i, end_i;

src/USER-REAXC/reaxc_bonds.h

+1 −1
Original line number Diff line number Diff line
@@ -30,5 +30,5 @@ 
#include "reaxc_types.h"



void Bonds( reax_system*, control_params*, simulation_data*,

            storage*, reax_list**, output_controls*, LAMMPS_NS::LAMMPS* = NULL );

            storage*, reax_list**, output_controls* );

#endif

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