Commit 0cfe8980 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

dead code removal

parent 2988508c

src/MANYBODY/pair_airebo.cpp

+2 −6
Original line number Diff line number Diff line
@@ -1271,7 +1271,7 @@ double PairAIREBO::bondorder(int i, int j, double rij[3], 
  double w21,dw21,r34[3],r34mag,cos234,w34,dw34;

  double cross321[3],cross234[3],prefactor,SpN;

  double fcijpc,fcikpc,fcjlpc,fcjkpc,fcilpc;

  double dt2dik[3],dt2djl[3],dt2dij[3],aa,aaa1,aaa2,at2,cw,cwnum,cwnom;

  double dt2dik[3],dt2djl[3],dt2dij[3],aa,aaa2,at2,cw,cwnum,cwnom;

  double sin321,sin234,rr,rijrik,rijrjl,rjk2,rik2,ril2,rjl2;

  double dctik,dctjk,dctjl,dctij,dctji,dctil,rik2i,rjl2i,sink2i,sinl2i;

  double rjk[3],ril[3],dt1dik,dt1djk,dt1djl,dt1dil,dt1dij;
@@ -1856,8 +1856,6 @@ double PairAIREBO::bondorder(int i, int j, double rij[3], 


                aa = (prefactor*2.0*cw/cwnom)*w21*w34 *

                  (1.0-tspjik)*(1.0-tspijl);

                aaa1 = -prefactor*(1.0-square(om1234)) *

                  (1.0-tspjik)*(1.0-tspijl);

                aaa2 = -prefactor*(1.0-square(om1234)) * w21*w34;

                at2 = aa*cwnum;
@@ -2107,7 +2105,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag, 
  double w21,dw21,r34[3],r34mag,cos234,w34,dw34;

  double cross321[3],cross234[3],prefactor,SpN;

  double fcikpc,fcjlpc,fcjkpc,fcilpc;

  double dt2dik[3],dt2djl[3],aa,aaa1,aaa2,at2,cw,cwnum,cwnom;

  double dt2dik[3],dt2djl[3],aa,aaa2,at2,cw,cwnum,cwnom;

  double sin321,sin234,rr,rijrik,rijrjl,rjk2,rik2,ril2,rjl2;

  double dctik,dctjk,dctjl,dctil,rik2i,rjl2i,sink2i,sinl2i;

  double rjk[3],ril[3],dt1dik,dt1djk,dt1djl,dt1dil;
@@ -2800,8 +2798,6 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag, 


                  aa = (prefactor*2.0*cw/cwnom)*w21*w34 *

                    (1.0-tspjik)*(1.0-tspijl);

                  aaa1 = -prefactor*(1.0-square(om1234)) *

                    (1.0-tspjik)*(1.0-tspijl);

                  aaa2 = -prefactor*(1.0-square(om1234)) * w21*w34;

                  at2 = aa*cwnum;

src/USER-OMP/pair_airebo_omp.cpp

+2 −6
Original line number Diff line number Diff line
@@ -1038,7 +1038,7 @@ double PairAIREBOOMP::bondorder_thr(int i, int j, double rij[3], double rijmag, 
  double w21,dw21,r34[3],r34mag,cos234,w34,dw34;

  double cross321[3],cross234[3],prefactor,SpN;

  double fcijpc,fcikpc,fcjlpc,fcjkpc,fcilpc;

  double dt2dik[3],dt2djl[3],dt2dij[3],aa,aaa1,aaa2,at2,cw,cwnum,cwnom;

  double dt2dik[3],dt2djl[3],dt2dij[3],aa,aaa2,at2,cw,cwnum,cwnom;

  double sin321,sin234,rr,rijrik,rijrjl,rjk2,rik2,ril2,rjl2;

  double dctik,dctjk,dctjl,dctij,dctji,dctil,rik2i,rjl2i,sink2i,sinl2i;

  double rjk[3],ril[3],dt1dik,dt1djk,dt1djl,dt1dil,dt1dij;
@@ -1628,8 +1628,6 @@ double PairAIREBOOMP::bondorder_thr(int i, int j, double rij[3], double rijmag, 


                aa = (prefactor*2.0*cw/cwnom)*w21*w34 *

                  (1.0-tspjik)*(1.0-tspijl);

                aaa1 = -prefactor*(1.0-square(om1234)) *

                  (1.0-tspjik)*(1.0-tspijl);

                aaa2 = -prefactor*(1.0-square(om1234)) * w21*w34;

                at2 = aa*cwnum;
@@ -1879,7 +1877,7 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag 
  double w21,dw21,r34[3],r34mag,cos234,w34,dw34;

  double cross321[3],cross234[3],prefactor,SpN;

  double fcikpc,fcjlpc,fcjkpc,fcilpc;

  double dt2dik[3],dt2djl[3],aa,aaa1,aaa2,at2,cw,cwnum,cwnom;

  double dt2dik[3],dt2djl[3],aa,aaa2,at2,cw,cwnum,cwnom;

  double sin321,sin234,rr,rijrik,rijrjl,rjk2,rik2,ril2,rjl2;

  double dctik,dctjk,dctjl,dctil,rik2i,rjl2i,sink2i,sinl2i;

  double rjk[3],ril[3],dt1dik,dt1djk,dt1djl,dt1dil;
@@ -2572,8 +2570,6 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag 


                  aa = (prefactor*2.0*cw/cwnom)*w21*w34 *

                    (1.0-tspjik)*(1.0-tspijl);

                  aaa1 = -prefactor*(1.0-square(om1234)) *

                    (1.0-tspjik)*(1.0-tspijl);

                  aaa2 = -prefactor*(1.0-square(om1234)) * w21*w34;

                  at2 = aa*cwnum;

src/USER-OMP/pair_reaxc_omp.cpp

+7 −6
Original line number Diff line number Diff line
@@ -572,17 +572,18 @@ void PairReaxCOMP::read_reax_forces(int vflag) 


void PairReaxCOMP::FindBond()

{

  int i, ii, j, pj, jtag, nj, jtmp, jj;

  double bo_tmp, bo_cut, rij, rsq;



  bond_data *bo_ij;

  bo_cut = 0.10;

  const double bo_cut = 0.10;

  int i;



#if defined(_OPENMP)

#pragma omp parallel for schedule(static) default(shared)   \

  private(i, nj, pj, bo_ij, j, bo_tmp)

  private(i)

#endif

  for (i = 0; i < system->n; i++) {

    int j, pj, nj;

    double bo_tmp;

    bond_data *bo_ij;



    nj = 0;

    for( pj = Start_Index(i, lists); pj < End_Index(i, lists); ++pj ) {

      bo_ij = &( lists->select.bond_list[pj] );

src/USER-OMP/reaxc_bond_orders_omp.cpp

+0 −12
Original line number Diff line number Diff line
@@ -55,7 +55,6 @@ void Add_dBond_to_ForcesOMP( reax_system *system, int i, int pj, 
  long reductionOffset = (system->N * tid);



  /* Virial Tallying variables */

  double f_scaler;

  rvec fi_tmp, fj_tmp, fk_tmp, delij, delji, delki, delkj, temp;



  /* Initializations */
@@ -229,14 +228,11 @@ void Add_dBond_to_Forces_NPTOMP( reax_system *system, int i, int pj, simulation_ 
  ivec rel_box;

  int pk, k, j;



  PairReaxCOMP *pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);



#if defined(_OPENMP)

  int tid = omp_get_thread_num();

#else

  int tid = 0;

#endif

  ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);

  long reductionOffset = (system->N * tid);



  /* Initializations */
@@ -430,12 +426,9 @@ void BOOMP( reax_system *system, control_params *control, simulation_data *data, 
#endif



  double p_lp1 = system->reax_param.gp.l[15];

  int  num_bonds = 0;

  double p_boc1 = system->reax_param.gp.l[0];

  double p_boc2 = system->reax_param.gp.l[1];

  reax_list *bonds = (*lists) + BONDS;

  int  natoms = system->N;

  int  nthreads = control->nthreads;



#if defined(_OPENMP)

#pragma omp parallel default(shared)
@@ -454,11 +447,6 @@ void BOOMP( reax_system *system, control_params *control, simulation_data *data, 
    two_body_parameters *twbp;

    bond_order_data *bo_ij, *bo_ji;



#if defined(_OPENMP)

    int tid = omp_get_thread_num();

#else

    int tid = 0;

#endif

    /* Calculate Deltaprime, Deltaprime_boc values */

#if defined(_OPENMP)

#pragma omp for schedule(static)

src/USER-OMP/reaxc_forces_omp.cpp

+5 −12
Original line number Diff line number Diff line
@@ -265,7 +265,6 @@ void Validate_ListsOMP( reax_system *system, storage *workspace, reax_list **lis 
{

  int i, comp, Hindex;

  reax_list *bonds, *hbonds;

  reallocate_data *realloc = &(workspace->realloc);

  double saferzone = system->saferzone;



#if defined(_OPENMP)
@@ -335,25 +334,21 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control, 
  startTimeBase = MPI_Wtime();

#endif



  int i, j, pi, pj;

  int start_i, end_i, start_j, end_j;

  int i, j, pj;

  int start_i, end_i;

  int type_i, type_j;

  int ihb, jhb, ihb_top, jhb_top;

  int local, flag;

  double r_ij, cutoff;

  double cutoff;

  single_body_parameters *sbp_i, *sbp_j;

  two_body_parameters *twbp;

  far_neighbor_data *nbr_pj;

  reax_atom *atom_i, *atom_j;

  bond_data *ibond, *jbond;

  reax_list *far_nbrs = *lists + FAR_NBRS;

  reax_list *bonds = *lists + BONDS;

  reax_list *hbonds = *lists + HBONDS;

  int num_bonds = 0;

  int num_hbonds = 0;

  int btop_i = 0;

  int btop_j = 0;

  int renbr = (data->step-data->prev_steps) % control->reneighbor == 0;



  // We will use CdDeltaReduction as a temporary (double) buffer to accumulate total_bond_order

  // This is safe because CdDeltaReduction is currently zeroed and its accumulation doesn't start until BondsOMP()
@@ -368,8 +363,8 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control, 


#if defined(_OPENMP)

#pragma omp parallel default(shared) \

  private(i, atom_i, type_i, pi, start_i, end_i, sbp_i, btop_i, ibond, ihb, ihb_top, \

          j, atom_j, type_j, pj, start_j, end_j, sbp_j, nbr_pj, jbond, jhb, twbp)

  private(i, atom_i, type_i, start_i, end_i, sbp_i, btop_i, ihb, ihb_top, \

          j, atom_j, type_j, pj, sbp_j, nbr_pj, jhb, twbp)

#endif

  {
@@ -417,7 +412,6 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control, 
	// outside of critical section.



	// Start top portion of BOp()

	int jj = nbr_pj->nbr;

	double C12, C34, C56;

	double BO, BO_s, BO_pi, BO_pi2;

	double bo_cut = control->bo_cut;
@@ -602,7 +596,6 @@ void Compute_ForcesOMP( reax_system *system, control_params *control, 
                     reax_list **lists, output_controls *out_control,

                     mpi_datatypes *mpi_data )

{

  int qeq_flag;

  MPI_Comm comm = mpi_data->world;



  // Init Forces

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