reduce compiler warnings (f0a3628a) · Commits · 郑智淋 / lammps

src/USER-OMP/pair_reaxc_omp.cpp

+4 −7

Changes for src/USER-OMP/pair_reaxc_omp.cpp: 4 added lines, 7 removed lines.
Original line number	Diff line number	Diff line
		@@ -292,7 +292,6 @@ void PairReaxCOMP::compute(int eflag, int vflag)
		Output_Results( system, control, data, &lists, out_control, mpi_data );

		// populate tmpid and tmpbo arrays for fix reax/c/species
		int i, j;

		if(fixspecies_flag) {
		if (system->N > nmax) {
		@@ -306,8 +305,8 @@ void PairReaxCOMP::compute(int eflag, int vflag)
		#if defined(_OPENMP)
		#pragma omp parallel for collapse(2) schedule(static) default(shared)
		#endif
		for (i = 0; i < system->N; i ++)
		for (j = 0; j < MAXSPECBOND; j ++) {
		for (int i = 0; i < system->N; i++)
		for (int j = 0; j < MAXSPECBOND; j++) {
		tmpbo[i][j] = 0.0;
		tmpid[i][j] = 0;
		}
		@@ -613,13 +612,11 @@ void PairReaxCOMP::read_reax_forces(int /* vflag */)
		void PairReaxCOMP::FindBond()
		{
		const double bo_cut = 0.10;
		int i;

		#if defined(_OPENMP)
		#pragma omp parallel for schedule(static) default(shared) \
		private(i)
		#pragma omp parallel for schedule(static) default(shared)
		#endif
		for (i = 0; i < system->n; i++) {
		for (int i = 0; i < system->n; i++) {
		int j, pj, nj;
		double bo_tmp;
		bond_data *bo_ij;

src/USER-OMP/reaxc_forces_omp.cpp

+10 −10

Changes for src/USER-OMP/reaxc_forces_omp.cpp: 10 added lines, 10 removed lines.
Original line number	Diff line number	Diff line
		@@ -265,12 +265,12 @@ void Compute_Total_ForceOMP( reax_system system, control_params control,
		void Validate_ListsOMP(reax_system system, storage /workspace/, reax_list **lists,
		int step, int n, int N, int numH, MPI_Comm /comm/)
		{
		int i, comp, Hindex;
		int comp, Hindex;
		reax_list bonds, hbonds;
		double saferzone = system->saferzone;

		#if defined(_OPENMP)
		#pragma omp parallel default(shared) private(i, comp, Hindex)
		#pragma omp parallel default(shared) private(comp,Hindex)
		#endif
		{

		@@ -281,7 +281,7 @@ void Validate_ListsOMP(reax_system system, storage /workspace/, reax_list *
		#if defined(_OPENMP)
		#pragma omp for schedule(guided)
		#endif
		for( i = 0; i < N; ++i ) {
		for(int i = 0; i < N; ++i ) {
		system->my_atoms[i].num_bonds = MAX(Num_Entries(i,bonds)*2, MIN_BONDS);

		if (i < N-1)
		@@ -305,7 +305,7 @@ void Validate_ListsOMP(reax_system system, storage /workspace/, reax_list *
		#if defined(_OPENMP)
		#pragma omp for schedule(guided)
		#endif
		for( i = 0; i < n; ++i ) {
		for(int i = 0; i < n; ++i ) {
		Hindex = system->my_atoms[i].Hindex;
		if (Hindex > -1) {
		system->my_atoms[i].num_hbonds =
		@@ -338,7 +338,7 @@ void Init_Forces_noQEq_OMP( reax_system system, control_params control,
		startTimeBase = MPI_Wtime();
		#endif

		int i, j, pj;
		int j, pj;
		int start_i, end_i;
		int type_i, type_j;
		int ihb, jhb, ihb_top, jhb_top;
		@@ -367,7 +367,7 @@ 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, start_i, end_i, sbp_i, btop_i, ihb, ihb_top, \
		private(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
		{
		@@ -384,7 +384,7 @@ void Init_Forces_noQEq_OMP( reax_system system, control_params control,
		#if defined(_OPENMP)
		#pragma omp for schedule(dynamic,50) reduction(+:num_bonds)
		#endif
		for (i = 0; i < system->N; ++i) {
		for (int i = 0; i < system->N; ++i) {
		atom_i = &(system->my_atoms[i]);
		type_i = atom_i->type;
		sbp_i = &(system->reax_param.sbp[type_i]);
		@@ -490,7 +490,7 @@ void Init_Forces_noQEq_OMP( reax_system system, control_params control,
		#if defined(_OPENMP)
		#pragma omp for schedule(dynamic,50)
		#endif
		for(i=0; i<system->N; i++)
		for(int i=0; i<system->N; i++)
		for(int t=0; t<nthreads; t++) {
		const int indx = t*system->N + i;
		workspace->dDeltap_self[i][0] += tmp_ddelta[indx][0];
		@@ -506,7 +506,7 @@ void Init_Forces_noQEq_OMP( reax_system system, control_params control,
		#if defined(_OPENMP)
		#pragma omp for schedule(dynamic,50) reduction(+ : num_hbonds)
		#endif
		for (i = 0; i < system->n; ++i) {
		for (int i = 0; i < system->n; ++i) {
		atom_i = &(system->my_atoms[i]);
		type_i = atom_i->type;
		sbp_i = &(system->reax_param.sbp[type_i]);
		@@ -572,7 +572,7 @@ void Init_Forces_noQEq_OMP( reax_system system, control_params control,
		#if defined(_OPENMP)
		#pragma omp for schedule(guided)
		#endif
		for(i=0; i<totalReductionSize; i++) {
		for(int i=0; i<totalReductionSize; i++) {
		tmp_ddelta[i][0] = 0.0;
		tmp_ddelta[i][1] = 0.0;
		tmp_ddelta[i][2] = 0.0;

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