ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Fix compile for OPENMP, remove unused var

Browse Source
This commit is contained in:
Stan Gerald Moore
2023-01-27 12:28:21 -07:00
parent b954c3ef86
commit a31af4f46e
7 changed files with 66 additions and 67 deletions
Download Patch File Download Diff File Expand all files Collapse all files

16
src/KOKKOS/pair_reaxff_kokkos.cpp
View File

@ -581,17 +581,17 @@ void PairReaxFFKokkos<DeviceType>::Deallocate_Lookup_Tables()
for (j = i; j <= ntypes; ++j) { for (j = i; j <= ntypes; ++j) {
if (map[i] == -1) continue; if (map[i] == -1) continue;
if (LR[i][j].n) { if (LR[i][j].n) {
sfree(LR[i][j].y, "LR[i,j].y"); sfree(LR[i][j].y);
sfree(LR[i][j].H, "LR[i,j].H"); sfree(LR[i][j].H);
sfree(LR[i][j].vdW, "LR[i,j].vdW"); sfree(LR[i][j].vdW);
sfree(LR[i][j].CEvd, "LR[i,j].CEvd"); sfree(LR[i][j].CEvd);
sfree(LR[i][j].ele, "LR[i,j].ele"); sfree(LR[i][j].ele);
sfree(LR[i][j].CEclmb, "LR[i,j].CEclmb"); sfree(LR[i][j].CEclmb);
} }
} }
sfree(LR[i], "LR[i]"); sfree(LR[i]);
} }
sfree(LR, "LR"); sfree(LR);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

2
src/OPENMP/pair_reaxff_omp.cpp
View File

@ -93,7 +93,7 @@ PairReaxFFOMP::~PairReaxFFOMP()
if (setup_flag) { if (setup_flag) {
reax_list * bonds = api->lists+BONDS; reax_list * bonds = api->lists+BONDS;
for (int i=0; i<bonds->num_intrs; ++i) for (int i=0; i<bonds->num_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); memory->destroy(num_nbrs_offset);
} }

51
src/REAXFF/reaxff_allocate.cpp
View File

@ -66,7 +66,7 @@ namespace ReaxFF {
auto memory = system->mem_ptr; auto memory = system->mem_ptr;
// deallocate the atom list // deallocate the atom list
sfree(system->my_atoms, "system->my_atoms"); sfree(system->my_atoms);
// deallocate the ffield parameters storage // deallocate the ffield parameters storage
memory->destroy(system->reax_param.gp.l); memory->destroy(system->reax_param.gp.l);
@ -87,36 +87,36 @@ namespace ReaxFF {
auto error = control->error_ptr; auto error = control->error_ptr;
/* bond order storage */ /* bond order storage */
sfree(workspace->total_bond_order, "total_bo"); sfree(workspace->total_bond_order);
sfree(workspace->Deltap, "Deltap"); sfree(workspace->Deltap);
sfree(workspace->Deltap_boc, "Deltap_boc"); sfree(workspace->Deltap_boc);
sfree(workspace->dDeltap_self, "dDeltap_self"); sfree(workspace->dDeltap_self);
sfree(workspace->Delta, "Delta"); sfree(workspace->Delta);
sfree(workspace->Delta_lp, "Delta_lp"); sfree(workspace->Delta_lp);
sfree(workspace->Delta_lp_temp, "Delta_lp_temp"); sfree(workspace->Delta_lp_temp);
sfree(workspace->dDelta_lp, "dDelta_lp"); sfree(workspace->dDelta_lp);
sfree(workspace->dDelta_lp_temp, "dDelta_lp_temp"); sfree(workspace->dDelta_lp_temp);
sfree(workspace->Delta_e, "Delta_e"); sfree(workspace->Delta_e);
sfree(workspace->Delta_boc, "Delta_boc"); sfree(workspace->Delta_boc);
sfree(workspace->Delta_val, "Delta_val"); sfree(workspace->Delta_val);
sfree(workspace->nlp, "nlp"); sfree(workspace->nlp);
sfree(workspace->nlp_temp, "nlp_temp"); sfree(workspace->nlp_temp);
sfree(workspace->Clp, "Clp"); sfree(workspace->Clp);
sfree(workspace->vlpex, "vlpex"); sfree(workspace->vlpex);
sfree(workspace->bond_mark, "bond_mark"); sfree(workspace->bond_mark);
/* force related storage */ /* force related storage */
sfree(workspace->f, "f"); sfree(workspace->f);
sfree(workspace->CdDelta, "CdDelta"); sfree(workspace->CdDelta);
/* reductions */ /* reductions */
if (workspace->CdDeltaReduction) if (workspace->CdDeltaReduction)
sfree(workspace->CdDeltaReduction, "cddelta_reduce"); sfree(workspace->CdDeltaReduction);
if (workspace->forceReduction) if (workspace->forceReduction)
sfree(workspace->forceReduction, "f_reduce"); sfree(workspace->forceReduction);
if (workspace->valence_angle_atom_myoffset) 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) void Allocate_Workspace(control_params *control, storage *workspace, int total_cap)
@ -206,7 +206,7 @@ namespace ReaxFF {
if (system->omp_active) if (system->omp_active)
for (i = 0; i < bonds->num_intrs; ++i) 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); Delete_List(bonds);
Make_List(system->total_cap, *total_bonds, TYP_BOND, bonds); Make_List(system->total_cap, *total_bonds, TYP_BOND, bonds);
@ -292,8 +292,7 @@ namespace ReaxFF {
reax_list *bonds = (*lists)+BONDS; reax_list *bonds = (*lists)+BONDS;
for (int i = 0; i < bonds->num_intrs; ++i) { for (int i = 0; i < bonds->num_intrs; ++i) {
sfree(bonds->select.bond_list[i].bo_data.CdboReduction, sfree(bonds->select.bond_list[i].bo_data.CdboReduction);
"CdboReduction");
bonds->select.bond_list[i].bo_data.CdboReduction = bonds->select.bond_list[i].bo_data.CdboReduction =
(double*) smalloc(error, sizeof(double)*nthreads, "CdboReduction"); (double*) smalloc(error, sizeof(double)*nthreads, "CdboReduction");

2
src/REAXFF/reaxff_api.h
View File

@ -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 *scalloc(LAMMPS_NS::Error *, rc_bigint, rc_bigint, const std::string &);
extern void *smalloc(LAMMPS_NS::Error *, 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 // torsion angles

24
src/REAXFF/reaxff_list.cpp
View File

@ -39,8 +39,8 @@ namespace ReaxFF {
l->n = n; l->n = n;
l->num_intrs = num_intrs; l->num_intrs = num_intrs;
if (l->index) sfree(l->index, "list:index"); if (l->index) sfree(l->index);
if (l->end_index) sfree(l->end_index, "list:end_index"); if (l->end_index) sfree(l->end_index);
l->index = (int*) smalloc(l->error_ptr, n * sizeof(int), "list: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"); l->end_index = (int*) smalloc(l->error_ptr, n * sizeof(int), "list:end_index");
@ -48,26 +48,26 @@ namespace ReaxFF {
switch(l->type) { switch(l->type) {
case TYP_THREE_BODY: 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*) l->select.three_body_list = (three_body_interaction_data*)
smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(three_body_interaction_data), smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(three_body_interaction_data),
"list:three_bodies"); "list:three_bodies");
break; break;
case TYP_BOND: 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*) l->select.bond_list = (bond_data*)
smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(bond_data), "list:bonds"); smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(bond_data), "list:bonds");
break; break;
case TYP_FAR_NEIGHBOR: 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*) l->select.far_nbr_list = (far_neighbor_data*)
smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(far_neighbor_data), "list:far_nbrs"); smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(far_neighbor_data), "list:far_nbrs");
break; break;
case TYP_HBOND: 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*) l->select.hbond_list = (hbond_data*)
smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(hbond_data), "list:hbonds"); smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(hbond_data), "list:hbonds");
break; break;
@ -83,26 +83,26 @@ namespace ReaxFF {
return; return;
l->allocated = 0; l->allocated = 0;
sfree(l->index, "list:index"); sfree(l->index);
sfree(l->end_index, "list:end_index"); sfree(l->end_index);
l->index = nullptr; l->index = nullptr;
l->end_index = nullptr; l->end_index = nullptr;
switch(l->type) { switch(l->type) {
case TYP_HBOND: case TYP_HBOND:
sfree(l->select.hbond_list, "list:hbonds"); sfree(l->select.hbond_list);
l->select.hbond_list = nullptr; l->select.hbond_list = nullptr;
break; break;
case TYP_FAR_NEIGHBOR: 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; l->select.far_nbr_list = nullptr;
break; break;
case TYP_BOND: case TYP_BOND:
sfree(l->select.bond_list, "list:bonds"); sfree(l->select.bond_list);
l->select.bond_list = nullptr; l->select.bond_list = nullptr;
break; break;
case TYP_THREE_BODY: 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; l->select.three_body_list = nullptr;
break; break;

36
src/REAXFF/reaxff_lookup.cpp
View File

@ -90,11 +90,11 @@ namespace ReaxFF {
coef[i-1].a = f[i]; coef[i-1].a = f[i];
} }
sfree(a, "cubic_spline:a"); sfree(a);
sfree(b, "cubic_spline:b"); sfree(b);
sfree(c, "cubic_spline:c"); sfree(c);
sfree(d, "cubic_spline:d"); sfree(d);
sfree(v, "cubic_spline:v"); sfree(v);
} }
void Complete_Cubic_Spline(LAMMPS_NS::Error* error_ptr, const double *h, void Complete_Cubic_Spline(LAMMPS_NS::Error* error_ptr, const double *h,
@ -138,11 +138,11 @@ namespace ReaxFF {
coef[i-1].a = f[i]; coef[i-1].a = f[i];
} }
sfree(a, "cubic_spline:a"); sfree(a);
sfree(b, "cubic_spline:b"); sfree(b);
sfree(c, "cubic_spline:c"); sfree(c);
sfree(d, "cubic_spline:d"); sfree(d);
sfree(v, "cubic_spline:v"); sfree(v);
} }
void Init_Lookup_Tables(reax_system *system, control_params *control, void Init_Lookup_Tables(reax_system *system, control_params *control,
@ -276,16 +276,16 @@ namespace ReaxFF {
for (i = 0; i < ntypes; ++i) { for (i = 0; i < ntypes; ++i) {
for (j = i; j < ntypes; ++j) for (j = i; j < ntypes; ++j)
if (LR[i][j].n) { if (LR[i][j].n) {
sfree(LR[i][j].y, "LR[i,j].y"); sfree(LR[i][j].y);
sfree(LR[i][j].H, "LR[i,j].H"); sfree(LR[i][j].H);
sfree(LR[i][j].vdW, "LR[i,j].vdW"); sfree(LR[i][j].vdW);
sfree(LR[i][j].CEvd, "LR[i,j].CEvd"); sfree(LR[i][j].CEvd);
sfree(LR[i][j].ele, "LR[i,j].ele"); sfree(LR[i][j].ele);
sfree(LR[i][j].CEclmb, "LR[i,j].CEclmb"); sfree(LR[i][j].CEclmb);
} }
sfree(LR[i], "LR[i]"); sfree(LR[i]);
} }
sfree(LR, "LR"); sfree(LR);
} }
} }

2
src/REAXFF/reaxff_tool_box.cpp
View File

@ -96,7 +96,7 @@ void *scalloc(LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const st
} }
/* safe free */ /* safe free */
void sfree(void *ptr, const std::string &name) void sfree(void *ptr)
{ {
if (ptr == nullptr) return; if (ptr == nullptr) return;