From a31af4f46e60a05a5fa6a0469dfbadc508d4423e Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Fri, 27 Jan 2023 12:28:21 -0700 Subject: [PATCH] Fix compile for OPENMP, remove unused var --- src/KOKKOS/pair_reaxff_kokkos.cpp | 16 +++++----- src/OPENMP/pair_reaxff_omp.cpp | 2 +- src/REAXFF/reaxff_allocate.cpp | 51 +++++++++++++++---------------- src/REAXFF/reaxff_api.h | 2 +- src/REAXFF/reaxff_list.cpp | 24 +++++++-------- src/REAXFF/reaxff_lookup.cpp | 36 +++++++++++----------- src/REAXFF/reaxff_tool_box.cpp | 2 +- 7 files changed, 66 insertions(+), 67 deletions(-) diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index d4f41f1242..5b5e1fbbea 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -581,17 +581,17 @@ void PairReaxFFKokkos::Deallocate_Lookup_Tables() for (j = i; j <= ntypes; ++j) { if (map[i] == -1) continue; if (LR[i][j].n) { - sfree(LR[i][j].y, "LR[i,j].y"); - sfree(LR[i][j].H, "LR[i,j].H"); - sfree(LR[i][j].vdW, "LR[i,j].vdW"); - sfree(LR[i][j].CEvd, "LR[i,j].CEvd"); - sfree(LR[i][j].ele, "LR[i,j].ele"); - sfree(LR[i][j].CEclmb, "LR[i,j].CEclmb"); + sfree(LR[i][j].y); + sfree(LR[i][j].H); + sfree(LR[i][j].vdW); + sfree(LR[i][j].CEvd); + sfree(LR[i][j].ele); + sfree(LR[i][j].CEclmb); } } - sfree(LR[i], "LR[i]"); + sfree(LR[i]); } - sfree(LR, "LR"); + sfree(LR); } /* ---------------------------------------------------------------------- */ diff --git a/src/OPENMP/pair_reaxff_omp.cpp b/src/OPENMP/pair_reaxff_omp.cpp index 7ac46b6078..96e6389870 100644 --- a/src/OPENMP/pair_reaxff_omp.cpp +++ b/src/OPENMP/pair_reaxff_omp.cpp @@ -93,7 +93,7 @@ PairReaxFFOMP::~PairReaxFFOMP() if (setup_flag) { reax_list * bonds = api->lists+BONDS; for (int i=0; inum_intrs; ++i) - sfree(error, bonds->select.bond_list[i].bo_data.CdboReduction, "CdboReduction"); + sfree(bonds->select.bond_list[i].bo_data.CdboReduction); } memory->destroy(num_nbrs_offset); } diff --git a/src/REAXFF/reaxff_allocate.cpp b/src/REAXFF/reaxff_allocate.cpp index bea4147d22..cad86df9e8 100644 --- a/src/REAXFF/reaxff_allocate.cpp +++ b/src/REAXFF/reaxff_allocate.cpp @@ -66,7 +66,7 @@ namespace ReaxFF { auto memory = system->mem_ptr; // deallocate the atom list - sfree(system->my_atoms, "system->my_atoms"); + sfree(system->my_atoms); // deallocate the ffield parameters storage memory->destroy(system->reax_param.gp.l); @@ -87,36 +87,36 @@ namespace ReaxFF { auto error = control->error_ptr; /* bond order storage */ - sfree(workspace->total_bond_order, "total_bo"); - sfree(workspace->Deltap, "Deltap"); - sfree(workspace->Deltap_boc, "Deltap_boc"); - sfree(workspace->dDeltap_self, "dDeltap_self"); - sfree(workspace->Delta, "Delta"); - sfree(workspace->Delta_lp, "Delta_lp"); - sfree(workspace->Delta_lp_temp, "Delta_lp_temp"); - sfree(workspace->dDelta_lp, "dDelta_lp"); - sfree(workspace->dDelta_lp_temp, "dDelta_lp_temp"); - sfree(workspace->Delta_e, "Delta_e"); - sfree(workspace->Delta_boc, "Delta_boc"); - sfree(workspace->Delta_val, "Delta_val"); - sfree(workspace->nlp, "nlp"); - sfree(workspace->nlp_temp, "nlp_temp"); - sfree(workspace->Clp, "Clp"); - sfree(workspace->vlpex, "vlpex"); - sfree(workspace->bond_mark, "bond_mark"); + sfree(workspace->total_bond_order); + sfree(workspace->Deltap); + sfree(workspace->Deltap_boc); + sfree(workspace->dDeltap_self); + sfree(workspace->Delta); + sfree(workspace->Delta_lp); + sfree(workspace->Delta_lp_temp); + sfree(workspace->dDelta_lp); + sfree(workspace->dDelta_lp_temp); + sfree(workspace->Delta_e); + sfree(workspace->Delta_boc); + sfree(workspace->Delta_val); + sfree(workspace->nlp); + sfree(workspace->nlp_temp); + sfree(workspace->Clp); + sfree(workspace->vlpex); + sfree(workspace->bond_mark); /* force related storage */ - sfree(workspace->f, "f"); - sfree(workspace->CdDelta, "CdDelta"); + sfree(workspace->f); + sfree(workspace->CdDelta); /* reductions */ if (workspace->CdDeltaReduction) - sfree(workspace->CdDeltaReduction, "cddelta_reduce"); + sfree(workspace->CdDeltaReduction); if (workspace->forceReduction) - sfree(workspace->forceReduction, "f_reduce"); + sfree(workspace->forceReduction); if (workspace->valence_angle_atom_myoffset) - sfree(workspace->valence_angle_atom_myoffset, "valence_angle_atom_myoffset"); + sfree(workspace->valence_angle_atom_myoffset); } void Allocate_Workspace(control_params *control, storage *workspace, int total_cap) @@ -206,7 +206,7 @@ namespace ReaxFF { if (system->omp_active) for (i = 0; i < bonds->num_intrs; ++i) - sfree(bonds->select.bond_list[i].bo_data.CdboReduction, "CdboReduction"); + sfree(bonds->select.bond_list[i].bo_data.CdboReduction); Delete_List(bonds); Make_List(system->total_cap, *total_bonds, TYP_BOND, bonds); @@ -292,8 +292,7 @@ namespace ReaxFF { reax_list *bonds = (*lists)+BONDS; for (int i = 0; i < bonds->num_intrs; ++i) { - sfree(bonds->select.bond_list[i].bo_data.CdboReduction, - "CdboReduction"); + sfree(bonds->select.bond_list[i].bo_data.CdboReduction); bonds->select.bond_list[i].bo_data.CdboReduction = (double*) smalloc(error, sizeof(double)*nthreads, "CdboReduction"); diff --git a/src/REAXFF/reaxff_api.h b/src/REAXFF/reaxff_api.h index ede99bfd73..f2e5aa07da 100644 --- a/src/REAXFF/reaxff_api.h +++ b/src/REAXFF/reaxff_api.h @@ -142,7 +142,7 @@ extern void Reset_Workspace(reax_system *, storage *); extern void *scalloc(LAMMPS_NS::Error *, rc_bigint, rc_bigint, const std::string &); extern void *smalloc(LAMMPS_NS::Error *, rc_bigint, const std::string &); -extern void sfree(void *, const std::string &); +extern void sfree(void *); // torsion angles diff --git a/src/REAXFF/reaxff_list.cpp b/src/REAXFF/reaxff_list.cpp index 50be12a0c9..0ff0852a04 100644 --- a/src/REAXFF/reaxff_list.cpp +++ b/src/REAXFF/reaxff_list.cpp @@ -39,8 +39,8 @@ namespace ReaxFF { l->n = n; l->num_intrs = num_intrs; - if (l->index) sfree(l->index, "list:index"); - if (l->end_index) sfree(l->end_index, "list:end_index"); + if (l->index) sfree(l->index); + if (l->end_index) sfree(l->end_index); l->index = (int*) smalloc(l->error_ptr, n * sizeof(int), "list:index"); l->end_index = (int*) smalloc(l->error_ptr, n * sizeof(int), "list:end_index"); @@ -48,26 +48,26 @@ namespace ReaxFF { switch(l->type) { case TYP_THREE_BODY: - if (l->select.three_body_list) sfree(l->select.three_body_list,"list:three_bodies"); + if (l->select.three_body_list) sfree(l->select.three_body_list); l->select.three_body_list = (three_body_interaction_data*) smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(three_body_interaction_data), "list:three_bodies"); break; case TYP_BOND: - if (l->select.bond_list) sfree(l->select.bond_list,"list:bonds"); + if (l->select.bond_list) sfree(l->select.bond_list); l->select.bond_list = (bond_data*) smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(bond_data), "list:bonds"); break; case TYP_FAR_NEIGHBOR: - if (l->select.far_nbr_list) sfree(l->select.far_nbr_list,"list:far_nbrs"); + if (l->select.far_nbr_list) sfree(l->select.far_nbr_list); l->select.far_nbr_list = (far_neighbor_data*) smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(far_neighbor_data), "list:far_nbrs"); break; case TYP_HBOND: - if (l->select.hbond_list) sfree(l->select.hbond_list,"list:hbonds"); + if (l->select.hbond_list) sfree(l->select.hbond_list); l->select.hbond_list = (hbond_data*) smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(hbond_data), "list:hbonds"); break; @@ -83,26 +83,26 @@ namespace ReaxFF { return; l->allocated = 0; - sfree(l->index, "list:index"); - sfree(l->end_index, "list:end_index"); + sfree(l->index); + sfree(l->end_index); l->index = nullptr; l->end_index = nullptr; switch(l->type) { case TYP_HBOND: - sfree(l->select.hbond_list, "list:hbonds"); + sfree(l->select.hbond_list); l->select.hbond_list = nullptr; break; case TYP_FAR_NEIGHBOR: - sfree(l->select.far_nbr_list, "list:far_nbrs"); + sfree(l->select.far_nbr_list); l->select.far_nbr_list = nullptr; break; case TYP_BOND: - sfree(l->select.bond_list, "list:bonds"); + sfree(l->select.bond_list); l->select.bond_list = nullptr; break; case TYP_THREE_BODY: - sfree(l->select.three_body_list, "list:three_bodies"); + sfree(l->select.three_body_list); l->select.three_body_list = nullptr; break; diff --git a/src/REAXFF/reaxff_lookup.cpp b/src/REAXFF/reaxff_lookup.cpp index 3a0fa6f6ae..c0e7bf2c54 100644 --- a/src/REAXFF/reaxff_lookup.cpp +++ b/src/REAXFF/reaxff_lookup.cpp @@ -90,11 +90,11 @@ namespace ReaxFF { coef[i-1].a = f[i]; } - sfree(a, "cubic_spline:a"); - sfree(b, "cubic_spline:b"); - sfree(c, "cubic_spline:c"); - sfree(d, "cubic_spline:d"); - sfree(v, "cubic_spline:v"); + sfree(a); + sfree(b); + sfree(c); + sfree(d); + sfree(v); } void Complete_Cubic_Spline(LAMMPS_NS::Error* error_ptr, const double *h, @@ -138,11 +138,11 @@ namespace ReaxFF { coef[i-1].a = f[i]; } - sfree(a, "cubic_spline:a"); - sfree(b, "cubic_spline:b"); - sfree(c, "cubic_spline:c"); - sfree(d, "cubic_spline:d"); - sfree(v, "cubic_spline:v"); + sfree(a); + sfree(b); + sfree(c); + sfree(d); + sfree(v); } void Init_Lookup_Tables(reax_system *system, control_params *control, @@ -276,16 +276,16 @@ namespace ReaxFF { for (i = 0; i < ntypes; ++i) { for (j = i; j < ntypes; ++j) if (LR[i][j].n) { - sfree(LR[i][j].y, "LR[i,j].y"); - sfree(LR[i][j].H, "LR[i,j].H"); - sfree(LR[i][j].vdW, "LR[i,j].vdW"); - sfree(LR[i][j].CEvd, "LR[i,j].CEvd"); - sfree(LR[i][j].ele, "LR[i,j].ele"); - sfree(LR[i][j].CEclmb, "LR[i,j].CEclmb"); + sfree(LR[i][j].y); + sfree(LR[i][j].H); + sfree(LR[i][j].vdW); + sfree(LR[i][j].CEvd); + sfree(LR[i][j].ele); + sfree(LR[i][j].CEclmb); } - sfree(LR[i], "LR[i]"); + sfree(LR[i]); } - sfree(LR, "LR"); + sfree(LR); } } diff --git a/src/REAXFF/reaxff_tool_box.cpp b/src/REAXFF/reaxff_tool_box.cpp index bcd061dbc6..22ef299b41 100644 --- a/src/REAXFF/reaxff_tool_box.cpp +++ b/src/REAXFF/reaxff_tool_box.cpp @@ -96,7 +96,7 @@ void *scalloc(LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const st } /* safe free */ -void sfree(void *ptr, const std::string &name) +void sfree(void *ptr) { if (ptr == nullptr) return;