All errors and warning are now printed through LAMMPS (3a4bb6f9) · Commits · 郑智淋 / lammps

src/USER-REAXC/pair_reaxc.cpp

+14 −14

Original line number	Diff line number	Diff line
		@@ -137,15 +137,15 @@ PairReaxC::~PairReaxC()

		// deallocate reax data-structures

		if (control->tabulate ) Deallocate_Lookup_Tables( system);
		if (control->tabulate ) Deallocate_Lookup_Tables( lmp, system);

		if (control->hbond_cut > 0 ) Delete_List( lists+HBONDS, world);
		Delete_List( lists+BONDS, world );
		Delete_List( lists+THREE_BODIES, world );
		Delete_List( lists+FAR_NBRS, world );
		if (control->hbond_cut > 0 ) Delete_List( lmp, lists+HBONDS, world);
		Delete_List( lmp, lists+BONDS, world );
		Delete_List( lmp, lists+THREE_BODIES, world );
		Delete_List( lmp, lists+FAR_NBRS, world );

		DeAllocate_Workspace( control, workspace );
		DeAllocate_System( system );
		DeAllocate_Workspace( lmp, control, workspace );
		DeAllocate_System( lmp, system );
		}

		memory->destroy( system );
		@@ -223,7 +223,7 @@ void PairReaxC::settings(int narg, char **arg)
		out_control->atom_info = 0;
		out_control->bond_info = 0;
		out_control->angle_info = 0;
		} else Read_Control_File(arg[0], control, out_control);
		} else Read_Control_File(lmp, arg[0], control, out_control);

		// default values

		@@ -298,7 +298,7 @@ void PairReaxC::coeff( int nargs, char **args )
		FILE *fp;
		fp = force->open_potential(file);
		if (fp != NULL)
		Read_Force_Field(fp, &(system->reax_param), control);
		Read_Force_Field(lmp, fp, &(system->reax_param), control);
		else {
		char str[128];
		snprintf(str,128,"Cannot open ReaxFF potential file %s",file);
		@@ -394,7 +394,7 @@ void PairReaxC::init_style( )
		"increased neighbor list skin.");

		for( int i = 0; i < LIST_N; ++i )
		if (lists[i].allacated != 1)
		if (lists[i].allocated != 1)
		lists[i].allocated = 0;

		if (fix_reax == NULL) {
		@@ -437,13 +437,13 @@ void PairReaxC::setup( )

		// initialize my data structures

		PreAllocate_Space( system, control, workspace, world );
		PreAllocate_Space( lmp, system, control, workspace, world );
		write_reax_atoms();

		int num_nbrs = estimate_reax_lists();
		if(!Make_List(system->total_cap, num_nbrs, TYP_FAR_NEIGHBOR,
		if(!Make_List(lmp, system->total_cap, num_nbrs, TYP_FAR_NEIGHBOR,
		lists+FAR_NBRS, world))
		error->all(FLERR,"Pair reax/c problem in far neighbor list");
		error->one(FLERR,"Pair reax/c problem in far neighbor list");

		write_reax_lists();
		Initialize( lmp, system, control, data, workspace, &lists, out_control,
		@@ -582,7 +582,7 @@ void PairReaxC::compute(int eflag, int vflag)

		data->step = update->ntimestep;

		Output_Results( system, control, data, &lists, out_control, mpi_data );
		Output_Results( lmp, system, control, data, &lists, out_control, mpi_data );

		// populate tmpid and tmpbo arrays for fix reax/c/species
		int i, j;

src/USER-REAXC/reaxc_allocate.cpp

+160 −166

File changed.

Preview size limit exceeded, changes collapsed.

src/USER-REAXC/reaxc_allocate.h

+4 −4

Original line number	Diff line number	Diff line
		@@ -33,14 +33,14 @@
		#include "error.h"
		using namespace LAMMPS_NS;

		int PreAllocate_Space( reax_system, control_params, storage*, MPI_Comm );
		int PreAllocate_Space( LAMMPS_NS::LAMMPS, reax_system, control_params, storage, MPI_Comm );

		int Allocate_System( reax_system, int, int, char );
		void DeAllocate_System( reax_system* );
		void DeAllocate_System( LAMMPS_NS::LAMMPS, reax_system );

		int Allocate_Workspace( reax_system, control_params, storage*,
		int Allocate_Workspace( LAMMPS_NS::LAMMPS, reax_system, control_params, storage,
		int, int, MPI_Comm, char* );
		void DeAllocate_Workspace( control_params, storage );
		void DeAllocate_Workspace( LAMMPS_NS::LAMMPS, control_params, storage* );

		void ReAllocate( LAMMPS lmp, reax_system, control_params, simulation_data, storage*,
		reax_list*, mpi_datatypes );

src/USER-REAXC/reaxc_bond_orders.cpp

+2 −1

Original line number	Diff line number	Diff line
		@@ -360,7 +360,8 @@ 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/ )
		storage workspace, reax_list lists, output_controls /out_control/,
		LAMMPS_NS::LAMMPS* lmp )
		{
		int i, j, pj, type_i, type_j;
		int start_i, end_i, sym_index;

src/USER-REAXC/reaxc_bond_orders.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -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 );
		storage, reax_list, output_controls, LAMMPS_NS::LAMMPS* = NULL );
		#endif

Original line number	Diff line number	Diff line
		@@ -33,14 +33,14 @@
		#include "error.h"
		using namespace LAMMPS_NS;

		int PreAllocate_Space( reax_system, control_params, storage*, MPI_Comm );
		int PreAllocate_Space( LAMMPS_NS::LAMMPS, reax_system, control_params, storage, MPI_Comm );

		int Allocate_System( reax_system, int, int, char );
		void DeAllocate_System( reax_system* );
		void DeAllocate_System( LAMMPS_NS::LAMMPS, reax_system );

		int Allocate_Workspace( reax_system, control_params, storage*,
		int Allocate_Workspace( LAMMPS_NS::LAMMPS, reax_system, control_params, storage,
		int, int, MPI_Comm, char* );
		void DeAllocate_Workspace( control_params, storage );
		void DeAllocate_Workspace( LAMMPS_NS::LAMMPS, control_params, storage* );

		void ReAllocate( LAMMPS lmp, reax_system, control_params, simulation_data, storage*,
		reax_list*, mpi_datatypes );

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