diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index b1f7799cb2..a9501dac9d 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -521,7 +521,7 @@ void PairReaxC::compute(int eflag, int vflag) setup(); - Reset( lmp, system, control, data, workspace, &lists, world ); + Reset( system, control, data, workspace, &lists, world ); workspace->realloc.num_far = write_reax_lists(); // timing for filling in the reax lists if (comm->me == 0) { @@ -531,7 +531,7 @@ void PairReaxC::compute(int eflag, int vflag) // forces - Compute_Forces(lmp, system,control,data,workspace,&lists,out_control,mpi_data); + Compute_Forces(system,control,data,workspace,&lists,out_control,mpi_data); read_reax_forces(vflag); for(int k = 0; k < system->N; ++k) { diff --git a/src/USER-REAXC/reaxc_bond_orders.cpp b/src/USER-REAXC/reaxc_bond_orders.cpp index 924be8809d..1ed58a0bfd 100644 --- a/src/USER-REAXC/reaxc_bond_orders.cpp +++ b/src/USER-REAXC/reaxc_bond_orders.cpp @@ -360,8 +360,7 @@ int BOp( storage *workspace, reax_list *bonds, double bo_cut, void BO( reax_system *system, control_params * /*control*/, simulation_data * /*data*/, - storage *workspace, reax_list **lists, output_controls * /*out_control*/, - LAMMPS_NS::LAMMPS* lmp ) + storage *workspace, reax_list **lists, output_controls * /*out_control*/ ) { int i, j, pj, type_i, type_j; int start_i, end_i, sym_index; diff --git a/src/USER-REAXC/reaxc_bond_orders.h b/src/USER-REAXC/reaxc_bond_orders.h index 8de60ba2f2..3631d90c89 100644 --- a/src/USER-REAXC/reaxc_bond_orders.h +++ b/src/USER-REAXC/reaxc_bond_orders.h @@ -42,5 +42,5 @@ void Add_dBond_to_Forces_NPT( int, int, simulation_data*, int BOp(storage*, reax_list*, double, int, int, far_neighbor_data*, single_body_parameters*, single_body_parameters*, two_body_parameters*); void BO( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls*, LAMMPS_NS::LAMMPS* = NULL ); + storage*, reax_list**, output_controls* ); #endif diff --git a/src/USER-REAXC/reaxc_bonds.cpp b/src/USER-REAXC/reaxc_bonds.cpp index d5ac4f1ed4..48fb872324 100644 --- a/src/USER-REAXC/reaxc_bonds.cpp +++ b/src/USER-REAXC/reaxc_bonds.cpp @@ -33,7 +33,7 @@ void Bonds( reax_system *system, control_params * /*control*/, simulation_data *data, storage *workspace, reax_list **lists, - output_controls * /*out_control*/, LAMMPS_NS::LAMMPS* lmp ) + output_controls * /*out_control*/ ) { int i, j, pj, natoms; int start_i, end_i; diff --git a/src/USER-REAXC/reaxc_bonds.h b/src/USER-REAXC/reaxc_bonds.h index b425598b42..a4a1fb0b44 100644 --- a/src/USER-REAXC/reaxc_bonds.h +++ b/src/USER-REAXC/reaxc_bonds.h @@ -30,5 +30,5 @@ #include "reaxc_types.h" void Bonds( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls*, LAMMPS_NS::LAMMPS* = NULL ); + storage*, reax_list**, output_controls* ); #endif diff --git a/src/USER-REAXC/reaxc_forces.cpp b/src/USER-REAXC/reaxc_forces.cpp index 4adec04f0c..ff1dd839fb 100644 --- a/src/USER-REAXC/reaxc_forces.cpp +++ b/src/USER-REAXC/reaxc_forces.cpp @@ -44,7 +44,7 @@ interaction_function Interaction_Functions[NUM_INTRS]; void Dummy_Interaction( reax_system * /*system*/, control_params * /*control*/, simulation_data * /*data*/, storage * /*workspace*/, - reax_list ** /*lists*/, output_controls * /*out_control*/, LAMMPS_NS::LAMMPS* = NULL ) + reax_list ** /*lists*/, output_controls * /*out_control*/ ) { } @@ -76,7 +76,7 @@ void Compute_Bonded_Forces( reax_system *system, control_params *control, /* Implement all force calls as function pointers */ for( i = 0; i < NUM_INTRS; i++ ) { (Interaction_Functions[i])( system, control, data, workspace, - lists, out_control, NULL ); + lists, out_control ); } } @@ -115,7 +115,7 @@ void Compute_Total_Force( reax_system *system, control_params *control, } -void Validate_Lists( LAMMPS_NS::LAMMPS *lmp, reax_system *system, storage * /*workspace*/, reax_list **lists, +void Validate_Lists( reax_system *system, storage * /*workspace*/, reax_list **lists, int step, int /*n*/, int N, int numH, MPI_Comm comm ) { int i, comp, Hindex; @@ -138,7 +138,7 @@ void Validate_Lists( LAMMPS_NS::LAMMPS *lmp, reax_system *system, storage * /*wo char errmsg[256]; snprintf(errmsg, 256, "step%d-bondchk failed: i=%d end(i)=%d str(i+1)=%d\n", step, i, End_Index(i,bonds), comp ); - lmp->error->all(FLERR,errmsg); + system->error_ptr->all(FLERR,errmsg); } } } @@ -166,7 +166,7 @@ void Validate_Lists( LAMMPS_NS::LAMMPS *lmp, reax_system *system, storage * /*wo char errmsg[256]; snprintf(errmsg, 256, "step%d-hbondchk failed: H=%d end(H)=%d str(H+1)=%d\n", step, Hindex, End_Index(Hindex,hbonds), comp ); - lmp->error->all(FLERR, errmsg); + system->error_ptr->all(FLERR, errmsg); } } } @@ -174,7 +174,7 @@ void Validate_Lists( LAMMPS_NS::LAMMPS *lmp, reax_system *system, storage * /*wo } -void Init_Forces_noQEq( LAMMPS_NS::LAMMPS *lmp, reax_system *system, control_params *control, +void Init_Forces_noQEq( reax_system *system, control_params *control, simulation_data *data, storage *workspace, reax_list **lists, output_controls * /*out_control*/, MPI_Comm comm ) { @@ -310,7 +310,7 @@ void Init_Forces_noQEq( LAMMPS_NS::LAMMPS *lmp, reax_system *system, control_par workspace->realloc.num_bonds = num_bonds; workspace->realloc.num_hbonds = num_hbonds; - Validate_Lists( lmp, system, workspace, lists, data->step, + Validate_Lists( system, workspace, lists, data->step, system->n, system->N, system->numH, comm ); } @@ -434,14 +434,14 @@ void Estimate_Storages( reax_system *system, control_params *control, } -void Compute_Forces( LAMMPS_NS::LAMMPS *lmp, reax_system *system, control_params *control, +void Compute_Forces( reax_system *system, control_params *control, simulation_data *data, storage *workspace, reax_list **lists, output_controls *out_control, mpi_datatypes *mpi_data ) { MPI_Comm comm = mpi_data->world; - Init_Forces_noQEq( lmp, system, control, data, workspace, + Init_Forces_noQEq( system, control, data, workspace, lists, out_control, comm ); /********* bonded interactions ************/ diff --git a/src/USER-REAXC/reaxc_forces.h b/src/USER-REAXC/reaxc_forces.h index 31cfc03a6b..6c839a7023 100644 --- a/src/USER-REAXC/reaxc_forces.h +++ b/src/USER-REAXC/reaxc_forces.h @@ -33,7 +33,7 @@ extern interaction_function Interaction_Functions[NUM_INTRS]; void Init_Force_Functions( control_params* ); -void Compute_Forces( LAMMPS_NS::LAMMPS *lmp, reax_system*, control_params*, simulation_data*, +void Compute_Forces( reax_system*, control_params*, simulation_data*, storage*, reax_list**, output_controls*, mpi_datatypes* ); void Estimate_Storages( reax_system*, control_params*, reax_list**, int*, int*, int*, int*, MPI_Comm ); diff --git a/src/USER-REAXC/reaxc_hydrogen_bonds.cpp b/src/USER-REAXC/reaxc_hydrogen_bonds.cpp index 489a43cfc1..be34df7571 100644 --- a/src/USER-REAXC/reaxc_hydrogen_bonds.cpp +++ b/src/USER-REAXC/reaxc_hydrogen_bonds.cpp @@ -33,7 +33,7 @@ void Hydrogen_Bonds( reax_system *system, control_params *control, simulation_data *data, storage *workspace, - reax_list **lists, output_controls * /*out_control*/, LAMMPS_NS::LAMMPS* lmp ) + reax_list **lists, output_controls * /*out_control*/ ) { int i, j, k, pi, pk; int type_i, type_j, type_k; diff --git a/src/USER-REAXC/reaxc_hydrogen_bonds.h b/src/USER-REAXC/reaxc_hydrogen_bonds.h index 2a448439ea..04d3d26d5c 100644 --- a/src/USER-REAXC/reaxc_hydrogen_bonds.h +++ b/src/USER-REAXC/reaxc_hydrogen_bonds.h @@ -30,6 +30,6 @@ #include "reaxc_types.h" void Hydrogen_Bonds( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls*, LAMMPS_NS::LAMMPS* = NULL ); + storage*, reax_list**, output_controls* ); #endif diff --git a/src/USER-REAXC/reaxc_multi_body.cpp b/src/USER-REAXC/reaxc_multi_body.cpp index a16c4eb42b..f7d72a2678 100644 --- a/src/USER-REAXC/reaxc_multi_body.cpp +++ b/src/USER-REAXC/reaxc_multi_body.cpp @@ -32,7 +32,7 @@ void Atom_Energy( reax_system *system, control_params *control, simulation_data *data, storage *workspace, reax_list **lists, - output_controls * /*out_control*/, LAMMPS_NS::LAMMPS* lmp ) + output_controls * /*out_control*/ ) { int i, j, pj, type_i, type_j; double Delta_lpcorr, dfvl; diff --git a/src/USER-REAXC/reaxc_multi_body.h b/src/USER-REAXC/reaxc_multi_body.h index dc2c1040eb..a17c9f484e 100644 --- a/src/USER-REAXC/reaxc_multi_body.h +++ b/src/USER-REAXC/reaxc_multi_body.h @@ -30,6 +30,6 @@ #include "reaxc_types.h" void Atom_Energy( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls*, LAMMPS_NS::LAMMPS* = NULL ); + storage*, reax_list**, output_controls* ); #endif diff --git a/src/USER-REAXC/reaxc_reset_tools.cpp b/src/USER-REAXC/reaxc_reset_tools.cpp index 49a9f096dd..d273a417f8 100644 --- a/src/USER-REAXC/reaxc_reset_tools.cpp +++ b/src/USER-REAXC/reaxc_reset_tools.cpp @@ -30,7 +30,6 @@ #include "reaxc_tool_box.h" #include "reaxc_vector.h" -using namespace LAMMPS_NS; void Reset_Atoms( reax_system* system, control_params *control ) { @@ -121,7 +120,7 @@ void Reset_Workspace( reax_system *system, storage *workspace ) } -void Reset_Neighbor_Lists( LAMMPS *lmp, reax_system *system, control_params *control, +void Reset_Neighbor_Lists( reax_system *system, control_params *control, storage *workspace, reax_list **lists, MPI_Comm comm ) { @@ -147,7 +146,7 @@ void Reset_Neighbor_Lists( LAMMPS *lmp, reax_system *system, control_params *con char errmsg[256]; snprintf(errmsg, 256, "p%d: not enough space for bonds! total=%d allocated=%d\n", system->my_rank, total_bonds, bonds->num_intrs); - lmp->error->one(FLERR, errmsg); + control->error_ptr->one(FLERR, errmsg); } } } @@ -173,14 +172,14 @@ void Reset_Neighbor_Lists( LAMMPS *lmp, reax_system *system, control_params *con char errmsg[256]; snprintf(errmsg, 256, "p%d: not enough space for hbonds! total=%d allocated=%d\n", system->my_rank, total_hbonds, hbonds->num_intrs); - lmp->error->one(FLERR, errmsg); + control->error_ptr->one(FLERR, errmsg); } } } } -void Reset( LAMMPS *lmp, reax_system *system, control_params *control, simulation_data *data, +void Reset( reax_system *system, control_params *control, simulation_data *data, storage *workspace, reax_list **lists, MPI_Comm comm ) { Reset_Atoms( system, control ); @@ -189,6 +188,6 @@ void Reset( LAMMPS *lmp, reax_system *system, control_params *control, simulatio Reset_Workspace( system, workspace ); - Reset_Neighbor_Lists( lmp, system, control, workspace, lists, comm ); + Reset_Neighbor_Lists( system, control, workspace, lists, comm ); } diff --git a/src/USER-REAXC/reaxc_reset_tools.h b/src/USER-REAXC/reaxc_reset_tools.h index 9e2b9de980..c2a90072d5 100644 --- a/src/USER-REAXC/reaxc_reset_tools.h +++ b/src/USER-REAXC/reaxc_reset_tools.h @@ -29,16 +29,12 @@ #include "reaxc_types.h" -#include "lammps.h" -#include "error.h" -using namespace LAMMPS_NS; - void Reset_Pressures( simulation_data* ); void Reset_Simulation_Data( simulation_data*, int ); void Reset_Timing( reax_timing* ); void Reset_Workspace( reax_system*, storage* ); -void Reset_Neighbor_Lists( LAMMPS *lmp, reax_system*, control_params*, storage*, +void Reset_Neighbor_Lists( reax_system*, control_params*, storage*, reax_list**, MPI_Comm ); -void Reset( LAMMPS *lmp, reax_system*, control_params*, simulation_data*, storage*, +void Reset( reax_system*, control_params*, simulation_data*, storage*, reax_list**, MPI_Comm ); #endif diff --git a/src/USER-REAXC/reaxc_torsion_angles.cpp b/src/USER-REAXC/reaxc_torsion_angles.cpp index 50c3412928..ed76368d68 100644 --- a/src/USER-REAXC/reaxc_torsion_angles.cpp +++ b/src/USER-REAXC/reaxc_torsion_angles.cpp @@ -120,8 +120,7 @@ double Calculate_Omega( rvec dvec_ij, double r_ij, void Torsion_Angles( reax_system *system, control_params *control, simulation_data *data, storage *workspace, - reax_list **lists, output_controls *out_control, - LAMMPS_NS::LAMMPS* lmp ) + reax_list **lists, output_controls *out_control ) { int i, j, k, l, pi, pj, pk, pl, pij, plk, natoms; int type_i, type_j, type_k, type_l; diff --git a/src/USER-REAXC/reaxc_torsion_angles.h b/src/USER-REAXC/reaxc_torsion_angles.h index 38236cb7dc..755e8c6532 100644 --- a/src/USER-REAXC/reaxc_torsion_angles.h +++ b/src/USER-REAXC/reaxc_torsion_angles.h @@ -30,7 +30,6 @@ #include "reaxc_types.h" void Torsion_Angles( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls*, - LAMMPS_NS::LAMMPS* = NULL ); + storage*, reax_list**, output_controls* ); #endif diff --git a/src/USER-REAXC/reaxc_traj.cpp b/src/USER-REAXC/reaxc_traj.cpp index d3b9e799d2..90f3d1e668 100644 --- a/src/USER-REAXC/reaxc_traj.cpp +++ b/src/USER-REAXC/reaxc_traj.cpp @@ -556,7 +556,7 @@ int Write_Atoms( reax_system *system, control_params * /*control*/, } -int Write_Bonds( reax_system *system, control_params *control, reax_list *bonds, +int Write_Bonds(reax_system *system, control_params *control, reax_list *bonds, output_controls *out_control, mpi_datatypes *mpi_data) { int i, j, pj, me, np; diff --git a/src/USER-REAXC/reaxc_types.h b/src/USER-REAXC/reaxc_types.h index b7845a0510..310ef42bdf 100644 --- a/src/USER-REAXC/reaxc_types.h +++ b/src/USER-REAXC/reaxc_types.h @@ -906,9 +906,9 @@ typedef void (*evolve_function)(reax_system*, control_params*, simulation_data*, storage*, reax_list**, output_controls*, mpi_datatypes* ); -typedef void (*interaction_function) ( reax_system*, control_params*, +typedef void (*interaction_function) (reax_system*, control_params*, simulation_data*, storage*, - reax_list**, output_controls*, LAMMPS_NS::LAMMPS*); + reax_list**, output_controls*); typedef void (*print_interaction)(reax_system*, control_params*, simulation_data*, storage*, diff --git a/src/USER-REAXC/reaxc_valence_angles.cpp b/src/USER-REAXC/reaxc_valence_angles.cpp index d762dc1611..e0e94d18f8 100644 --- a/src/USER-REAXC/reaxc_valence_angles.cpp +++ b/src/USER-REAXC/reaxc_valence_angles.cpp @@ -76,7 +76,7 @@ void Calculate_dCos_Theta( rvec dvec_ji, double d_ji, rvec dvec_jk, double d_jk, void Valence_Angles( reax_system *system, control_params *control, simulation_data *data, storage *workspace, - reax_list **lists, output_controls * /*out_control*/, LAMMPS_NS::LAMMPS* lmp) + reax_list **lists, output_controls * /*out_control*/ ) { int i, j, pi, k, pk, t; int type_i, type_j, type_k; @@ -408,7 +408,7 @@ void Valence_Angles( reax_system *system, control_params *control, char errmsg[128]; snprintf(errmsg, 128, "step%d-ran out of space on angle_list: top=%d, max=%d", data->step, num_thb_intrs, thb_intrs->num_intrs); - lmp->error->one(FLERR, errmsg); + control->error_ptr->one(FLERR, errmsg); } } diff --git a/src/USER-REAXC/reaxc_valence_angles.h b/src/USER-REAXC/reaxc_valence_angles.h index 27bda3ba09..51eac5a95e 100644 --- a/src/USER-REAXC/reaxc_valence_angles.h +++ b/src/USER-REAXC/reaxc_valence_angles.h @@ -30,7 +30,7 @@ #include "reaxc_types.h" void Valence_Angles( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls*, LAMMPS_NS::LAMMPS* = NULL); + storage*, reax_list**, output_controls*); void Calculate_Theta( rvec, double, rvec, double, double*, double* );