From 0cfe8980d4cae5eda8f316aa7939c5af1cc5f883 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Jun 2017 22:07:40 -0400
Subject: [PATCH] dead code removal
---
src/MANYBODY/pair_airebo.cpp | 8 ++------
src/USER-OMP/pair_airebo_omp.cpp | 8 ++------
src/USER-OMP/pair_reaxc_omp.cpp | 13 +++++++------
src/USER-OMP/reaxc_bond_orders_omp.cpp | 12 ------------
src/USER-OMP/reaxc_forces_omp.cpp | 17 +++++------------
src/USER-OMP/reaxc_multi_body_omp.cpp | 22 ++++++++++------------
src/USER-OMP/reaxc_nonbonded_omp.cpp | 8 ++------
src/USER-REAXC/fix_reaxc_species.cpp | 2 --
8 files changed, 28 insertions(+), 62 deletions(-)
diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index d83f5a39a8..0ca80c6b76 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -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;
diff --git a/src/USER-OMP/pair_airebo_omp.cpp b/src/USER-OMP/pair_airebo_omp.cpp
index 206e8e86e6..13df133585 100644
--- a/src/USER-OMP/pair_airebo_omp.cpp
+++ b/src/USER-OMP/pair_airebo_omp.cpp
@@ -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;
diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp
index 0fb24ed5f2..91fa3d38c7 100644
--- a/src/USER-OMP/pair_reaxc_omp.cpp
+++ b/src/USER-OMP/pair_reaxc_omp.cpp
@@ -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] );
diff --git a/src/USER-OMP/reaxc_bond_orders_omp.cpp b/src/USER-OMP/reaxc_bond_orders_omp.cpp
index 222c00980e..85755a39a3 100644
--- a/src/USER-OMP/reaxc_bond_orders_omp.cpp
+++ b/src/USER-OMP/reaxc_bond_orders_omp.cpp
@@ -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)
diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/USER-OMP/reaxc_forces_omp.cpp
index 4e37dac38d..5e93f31125 100644
--- a/src/USER-OMP/reaxc_forces_omp.cpp
+++ b/src/USER-OMP/reaxc_forces_omp.cpp
@@ -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
diff --git a/src/USER-OMP/reaxc_multi_body_omp.cpp b/src/USER-OMP/reaxc_multi_body_omp.cpp
index acbe4ec268..ff8baa3c1a 100644
--- a/src/USER-OMP/reaxc_multi_body_omp.cpp
+++ b/src/USER-OMP/reaxc_multi_body_omp.cpp
@@ -50,16 +50,14 @@ void Atom_EnergyOMP( reax_system *system, control_params *control,
#endif
/* Initialize parameters */
- double p_lp1 = system->reax_param.gp.l[15];
- double p_lp3 = system->reax_param.gp.l[5];
- double p_ovun3 = system->reax_param.gp.l[32];
- double p_ovun4 = system->reax_param.gp.l[31];
- double p_ovun6 = system->reax_param.gp.l[6];
- double p_ovun7 = system->reax_param.gp.l[8];
- double p_ovun8 = system->reax_param.gp.l[9];
-
- int natoms = system->n;
- int nthreads = control->nthreads;
+ const double p_lp3 = system->reax_param.gp.l[5];
+ const double p_ovun3 = system->reax_param.gp.l[32];
+ const double p_ovun4 = system->reax_param.gp.l[31];
+ const double p_ovun6 = system->reax_param.gp.l[6];
+ const double p_ovun7 = system->reax_param.gp.l[8];
+ const double p_ovun8 = system->reax_param.gp.l[9];
+
+ const int natoms = system->n;
reax_list *bonds = (*lists) + BONDS;
double total_Elp = 0.0;
@@ -79,11 +77,11 @@ void Atom_EnergyOMP( reax_system *system, control_params *control,
double exp_ovun2n, exp_ovun6, exp_ovun8;
double inv_exp_ovun1, inv_exp_ovun2, inv_exp_ovun2n, inv_exp_ovun8;
double e_un, CEunder1, CEunder2, CEunder3, CEunder4;
- double eng_tmp, f_tmp;
+ double eng_tmp;
double p_lp2, p_ovun2, p_ovun5;
int numbonds;
- single_body_parameters *sbp_i, *sbp_j;
+ single_body_parameters *sbp_i;
two_body_parameters *twbp;
bond_data *pbond;
bond_order_data *bo_ij;
diff --git a/src/USER-OMP/reaxc_nonbonded_omp.cpp b/src/USER-OMP/reaxc_nonbonded_omp.cpp
index 38a6d9e860..c509be8a26 100644
--- a/src/USER-OMP/reaxc_nonbonded_omp.cpp
+++ b/src/USER-OMP/reaxc_nonbonded_omp.cpp
@@ -48,8 +48,6 @@ void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control,
reax_list **lists, output_controls *out_control ) {
int natoms = system->n;
- int nthreads = control->nthreads;
- long totalReductionSize = system->N * nthreads;
reax_list *far_nbrs = (*lists) + FAR_NBRS;
double p_vdW1 = system->reax_param.gp.l[28];
double p_vdW1i = 1.0 / p_vdW1;
@@ -71,7 +69,8 @@ void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control,
double tmp, r_ij, fn13, exp1, exp2;
double Tap, dTap, dfn13, CEvd, CEclmb, de_core;
double dr3gamij_1, dr3gamij_3;
- double e_ele, e_ele_thr, e_vdW, e_vdW_thr, e_core, SMALL = 0.0001;
+ double e_ele, e_vdW, e_core;
+ const double SMALL = 0.0001;
double e_lg, de_lg, r_ij5, r_ij6, re6;
rvec temp, ext_press;
two_body_parameters *twbp;
@@ -92,7 +91,6 @@ void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control,
system->pair_ptr->vatom, thr);
e_core = 0;
e_vdW = 0;
- e_vdW_thr = 0;
e_lg = 0;
de_lg = 0.0;
@@ -263,8 +261,6 @@ void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *system,control_params *contro
double SMALL = 0.0001;
int natoms = system->n;
reax_list *far_nbrs = (*lists) + FAR_NBRS;
- int nthreads = control->nthreads;
- long totalReductionSize = system->N * nthreads;
double total_EvdW = 0.;
double total_Eele = 0.;
diff --git a/src/USER-REAXC/fix_reaxc_species.cpp b/src/USER-REAXC/fix_reaxc_species.cpp
index df28a34fe8..62b3bff93e 100644
--- a/src/USER-REAXC/fix_reaxc_species.cpp
+++ b/src/USER-REAXC/fix_reaxc_species.cpp
@@ -514,8 +514,6 @@ void FixReaxCSpecies::FindMolecule ()
int *ilist;
double bo_tmp,bo_cut;
double **spec_atom = f_SPECBOND->array_atom;
- const double * const * const x = atom->x;
- const int nlocal = atom->nlocal;
inum = reaxc->list->inum;
ilist = reaxc->list->ilist;
--
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