dead code removal and reformatting (f1ec6dc4) · Commits · 郑智淋 / lammps

src/USER-OMP/reaxc_bond_orders_omp.cpp

+1 −3

Original line number	Diff line number	Diff line
		@@ -36,8 +36,6 @@

		using namespace LAMMPS_NS;

		/* ---------------------------------------------------------------------- */

		void Add_dBond_to_ForcesOMP( reax_system *system, int i, int pj,
		storage workspace, reax_list *lists ) {
		reax_list bonds = (lists) + BONDS;

src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp

+0 −1

Original line number	Diff line number	Diff line
		@@ -51,7 +51,6 @@ void Hydrogen_BondsOMP( reax_system system, control_params control,
		#endif

		const int nthreads = control->nthreads;
		long totalReductionSize = system->N;

		#if defined(_OPENMP)
		#pragma omp parallel default(shared) //default(none)

src/USER-OMP/reaxc_init_md_omp.cpp

+0 −1

Original line number	Diff line number	Diff line
		@@ -53,7 +53,6 @@ int Init_ListsOMP( reax_system system, control_params control,
		int hb_top, bond_top;
		MPI_Comm comm;

		int TWICE = 2;
		int mincap = system->mincap;
		double safezone = system->safezone;
		double saferzone = system->saferzone;

src/USER-OMP/reaxc_torsion_angles_omp.cpp

+2 −5

Original line number	Diff line number	Diff line
		@@ -73,7 +73,7 @@ void Torsion_AnglesOMP( reax_system system, control_params control,
		{
		int i, j, k, l, pi, pj, pk, pl, pij, plk;
		int type_i, type_j, type_k, type_l;
		int start_j, end_j, start_k, end_k;
		int start_j, end_j;
		int start_pj, end_pj, start_pk, end_pk;
		int num_frb_intrs = 0;

		@@ -108,7 +108,7 @@ void Torsion_AnglesOMP( reax_system system, control_params control,

		// Virial tallying variables
		double delil[3], deljl[3], delkl[3];
		double eng_tmp, f_scaler, fi_tmp[3], fj_tmp[3], fk_tmp[3];
		double eng_tmp, fi_tmp[3], fj_tmp[3], fk_tmp[3];

		#if defined(_OPENMP)
		int tid = omp_get_thread_num();
		@@ -116,7 +116,6 @@ void Torsion_AnglesOMP( reax_system system, control_params control,
		int tid = 0;
		#endif
		long reductionOffset = (system->N * tid);
		int num_thb_intrs = 0;
		class PairReaxCOMP *pair_reax_ptr;
		pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
		class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
		@@ -156,8 +155,6 @@ void Torsion_AnglesOMP( reax_system system, control_params control,
		trying to form a 4-body interaction out of this neighborhood */
		if (system->my_atoms[j].orig_id < system->my_atoms[k].orig_id &&
		bo_jk->BO > control->thb_cut/0/ && Num_Entries(pk, thb_intrs)) {
		start_k = Start_Index(k, bonds);
		end_k = End_Index(k, bonds);
		pj = pbond_jk->sym_index; // pj points to j on k's list

		/* do the same check as above:

src/USER-OMP/reaxc_valence_angles_omp.cpp

+384 −390

Original line number	Diff line number	Diff line
		@@ -47,7 +47,6 @@ void Calculate_dCos_ThetaOMP( rvec dvec_ji, double d_ji, rvec dvec_jk, double d_
		rvec* dcos_theta_dj,
		rvec* dcos_theta_dk )
		{
		int t;
		double sqr_d_ji = SQR(d_ji);
		double sqr_d_jk = SQR(d_jk);
		double inv_dists = 1.0 / (d_ji * d_jk);
		@@ -122,9 +121,7 @@ void Valence_AnglesOMP( reax_system system, control_params control,
		double total_Epen = 0;
		double total_Ecoa = 0;

		int per_atom = (thb_intrs->num_intrs / system->N);
		int nthreads = control->nthreads;
		int chunksize = system->N/(nthreads*10);
		int num_thb_intrs = 0;
		int TWICE = 2;

		@@ -133,7 +130,7 @@ void Valence_AnglesOMP( reax_system system, control_params control,
		int i, j, pi, k, pk, t;
		int type_i, type_j, type_k;
		int start_j, end_j, start_pk, end_pk;
		int cnt, my_offset, mark;
		int cnt, my_offset;

		double temp, temp_bo_jt, pBOjt7;
		double p_val1, p_val2, p_val3, p_val4, p_val5, p_val7;
		@@ -149,13 +146,12 @@ void Valence_AnglesOMP( reax_system system, control_params control,
		double Cf7ij, Cf7jk, Cf8j, Cf9j;
		double f7_ij, f7_jk, f8_Dj, f9_Dj;
		double Ctheta_0, theta_0, theta_00, theta, cos_theta, sin_theta;
		double r_ij, r_jk;
		double BOA_ij, BOA_jk;
		rvec force, ext_press;
		// rtensor temp_rtensor, total_rtensor;

		// Tallying variables
		double eng_tmp, f_scaler, fi_tmp[3], fj_tmp[3], fk_tmp[3];
		double eng_tmp, fi_tmp[3], fj_tmp[3], fk_tmp[3];
		double delij[3], delkj[3];

		three_body_header *thbh;
		@@ -343,7 +339,6 @@ void Valence_AnglesOMP( reax_system system, control_params control,

		if (BOA_ij > 0.0) {
		i = pbond_ij->nbr;
		r_ij = pbond_ij->d;
		type_i = system->my_atoms[i].type;


		@@ -409,7 +404,6 @@ void Valence_AnglesOMP( reax_system system, control_params control,
		(bo_ij->BO > control->thb_cut) &&
		(bo_jk->BO > control->thb_cut) &&
		(bo_ij->BO * bo_jk->BO > control->thb_cutsq)) {
		r_jk = pbond_jk->d;
		thbh = &( system->reax_param.thbp[ type_i ][ type_j ][ type_k ] );

		for (cnt = 0; cnt < thbh->cnt; ++cnt) {

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