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reduce compiler warnings

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This commit is contained in:
Axel Kohlmeyer
2019-10-18 07:14:16 -04:00
parent dee631878d
commit f0a3628a00
2 changed files with 16 additions and 19 deletions
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13
src/USER-OMP/pair_reaxc_omp.cpp
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@ -285,14 +285,13 @@ void PairReaxCOMP::compute(int eflag, int vflag)
if (vflag_fdotr) virial_fdotr_compute();
// Set internal timestep counter to that of LAMMPS
// Set internal timestep counter to that of LAMMPS
data->step = update->ntimestep;
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;

22
src/USER-OMP/reaxc_forces_omp.cpp
View File

@ -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
{
@ -382,9 +382,9 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control,
long totalReductionSize = system->N * nthreads;
#if defined(_OPENMP)
#pragma omp for schedule(dynamic,50) reduction(+ : num_bonds)
#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;