diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index 8b36019881..18e7ef2f04 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -431,6 +431,7 @@ void PairReaxC::setup( ) int *num_hbonds = fix_reax->num_hbonds; control->vlist_cut = neighbor->cutneighmax; + control->me = comm->me; // determine the local and total capacity diff --git a/src/USER-REAXC/reaxc_ffield.cpp b/src/USER-REAXC/reaxc_ffield.cpp index 36b7105ce8..13e928ad08 100644 --- a/src/USER-REAXC/reaxc_ffield.cpp +++ b/src/USER-REAXC/reaxc_ffield.cpp @@ -61,7 +61,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, n = atoi(tmp[0]); if (n < 1) { if (me == 0) - control->error_ptr->warning( FLERR, "Number of globals in ffield file is 0" ); + control->error_ptr->warning( FLERR, "Number of globals in ffield file is 0. The file will not be read." ); fclose(fp); free(s); free(tmp); @@ -141,6 +141,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, reax->gp.vdw_type = 0; + char errmsg[1024]; for( i = 0; i < reax->num_atom_types; i++ ) { /* line one */ @@ -152,7 +153,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, control->error_ptr->all(FLERR, "Force field file requires using 'lgvdw yes'"); if (c < 9) { - control->error_ptr->all(FLERR,"Inconsistent ffield file"); + snprintf (errmsg, 1024, "Missing parameter(s) in line %s", s); + control->error_ptr->all(FLERR, errmsg); } for( j = 0; j < (int)(strlen(tmp[0])); ++j ) @@ -174,7 +176,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, /* Sanity check */ if (c < 8) { - control->error_ptr->all(FLERR,"Inconsistent ffield file"); + snprintf (errmsg, 1024, "Missing parameter(s) in line %s", s); + control->error_ptr->all(FLERR, errmsg); } val = atof(tmp[0]); reax->sbp[i].alpha = val; @@ -192,7 +195,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, /* Sanity check */ if (c < 8) { - control->error_ptr->all(FLERR,"Inconsistent ffield file"); + snprintf (errmsg, 1024, "Missing parameter(s) in line %s", s); + control->error_ptr->all(FLERR, errmsg); } val = atof(tmp[0]); reax->sbp[i].r_pi_pi = val; @@ -210,7 +214,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, /* Sanity check */ if (c < 8) { - control->error_ptr->all(FLERR,"Inconsistent ffield file"); + snprintf (errmsg, 1024, "Missing parameter(s) in line %s", s); + control->error_ptr->all(FLERR, errmsg); } val = atof(tmp[0]); reax->sbp[i].p_ovun2 = val; @@ -287,7 +292,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, } } else { char errmsg[256]; - snprintf(errmsg, 256, "Inconsistent vdWaals-parameters " + snprintf(errmsg, 256, "Inconsistent vdWaals-parameters: " "No shielding or inner-wall set for element %s", reax->sbp[i].name); control->error_ptr->all(FLERR, errmsg); diff --git a/src/USER-REAXC/reaxc_forces.cpp b/src/USER-REAXC/reaxc_forces.cpp index 8c602e9156..186cde681a 100644 --- a/src/USER-REAXC/reaxc_forces.cpp +++ b/src/USER-REAXC/reaxc_forces.cpp @@ -168,7 +168,7 @@ void Validate_Lists( reax_system *system, storage * /*workspace*/, reax_list **l 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 ); - system->error_ptr->all(FLERR, errmsg); + system->error_ptr->one(FLERR, errmsg); } } } diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp index 8ac9f0e53c..c1239e0cbb 100644 --- a/src/USER-REAXC/reaxc_init_md.cpp +++ b/src/USER-REAXC/reaxc_init_md.cpp @@ -223,49 +223,34 @@ void Initialize( reax_system *system, control_params *control, if (Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE) { - - snprintf(errmsg, 128, "Could not create datatypes on thread %d", - system->my_rank); - control->error_ptr->one(FLERR,errmsg); + control->error_ptr->one(FLERR,"Could not create datatypes"); } if (Init_System(system, control, msg) == FAILURE) { - snprintf(errmsg, 128, "System could not be initialized on thread %d", - system->my_rank); - control->error_ptr->one(FLERR,errmsg); + control->error_ptr->one(FLERR,"System could not be initialized"); } if (Init_Simulation_Data( system, control, data, msg ) == FAILURE) { - snprintf(errmsg, 128, "Sim_data could not be initialized on thread %d", - system->my_rank); - control->error_ptr->one(FLERR,errmsg); + control->error_ptr->one(FLERR,"Sim_data could not be initialized"); } if (Init_Workspace( system, control, workspace, msg ) == FAILURE) { - snprintf(errmsg, 128, "Workspace could not be initialized on thread %d", - system->my_rank); - control->error_ptr->one(FLERR,errmsg); + control->error_ptr->one(FLERR,"Workspace could not be initialized"); } if (Init_Lists( system, control, data, workspace, lists, mpi_data, msg ) == FAILURE) { - snprintf(errmsg, 128, "System could not be initialized on thread %d", - system->my_rank); - control->error_ptr->one(FLERR,errmsg); + control->error_ptr->one(FLERR,"Lists could not be initialized"); } if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) { - snprintf(errmsg, 128, "Could not open output files on thread %d", - system->my_rank); - control->error_ptr->one(FLERR,errmsg); + control->error_ptr->one(FLERR,"Could not open output files"); } if (control->tabulate) { if (Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE) { - snprintf(errmsg, 128, "Lookup table could not be created on thread %d", - system->my_rank); - control->error_ptr->one(FLERR,errmsg); + control->error_ptr->one(FLERR,"Lookup table could not be created"); } } diff --git a/src/USER-REAXC/reaxc_list.cpp b/src/USER-REAXC/reaxc_list.cpp index 2e86c3c06b..cd4f815286 100644 --- a/src/USER-REAXC/reaxc_list.cpp +++ b/src/USER-REAXC/reaxc_list.cpp @@ -91,7 +91,7 @@ int Make_List(int n, int num_intrs, int type, reax_list *l ) default: char errmsg[128]; snprintf(errmsg, 128, "No %d list type defined", l->type); - l->error_ptr->all(FLERR,errmsg); + l->error_ptr->one(FLERR,errmsg); } return SUCCESS; diff --git a/src/USER-REAXC/reaxc_tool_box.cpp b/src/USER-REAXC/reaxc_tool_box.cpp index df8d7c85bf..b6058b2516 100644 --- a/src/USER-REAXC/reaxc_tool_box.cpp +++ b/src/USER-REAXC/reaxc_tool_box.cpp @@ -66,7 +66,7 @@ void *smalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, const char *name ) if (n <= 0) { snprintf(errmsg, 256, "Trying to allocate %ld bytes for array %s. " "returning NULL.", n, name); - error_ptr->warning(FLERR,errmsg); + error_ptr->one(FLERR,errmsg); return NULL; } @@ -89,14 +89,14 @@ void *scalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const c if (n <= 0) { snprintf(errmsg, 256, "Trying to allocate %ld elements for array %s. " "returning NULL.\n", n, name ); - error_ptr->warning(FLERR,errmsg); + error_ptr->one(FLERR,errmsg); return NULL; } if (size <= 0) { snprintf(errmsg, 256, "Elements size for array %s is %ld. " "returning NULL", name, size ); - error_ptr->warning(FLERR,errmsg); + error_ptr->one(FLERR,errmsg); return NULL; } diff --git a/src/USER-REAXC/reaxc_traj.cpp b/src/USER-REAXC/reaxc_traj.cpp index d25221512e..5adc0cfbb9 100644 --- a/src/USER-REAXC/reaxc_traj.cpp +++ b/src/USER-REAXC/reaxc_traj.cpp @@ -531,7 +531,7 @@ int Write_Atoms( reax_system *system, control_params * /*control*/, p_atom->f[0], p_atom->f[1], p_atom->f[2], p_atom->q ); break; default: - system->error_ptr->all(FLERR,"Write_traj_atoms: unknown atom trajectory format"); + system->error_ptr->one(FLERR,"Write_traj_atoms: unknown atom trajectory format"); } strncpy( out_control->buffer + i*line_len, out_control->line, line_len+1 ); @@ -617,7 +617,7 @@ int Write_Bonds(reax_system *system, control_params *control, reax_list *bonds, bo_ij->bo_data.BO_pi, bo_ij->bo_data.BO_pi2 ); break; default: - system->error_ptr->all(FLERR, "Write_traj_bonds: FATAL! invalid bond_info option"); + system->error_ptr->one(FLERR, "Write_traj_bonds: FATAL! invalid bond_info option"); } strncpy( out_control->buffer + my_bonds*line_len, out_control->line, line_len+1 ); diff --git a/src/USER-REAXC/reaxc_types.h b/src/USER-REAXC/reaxc_types.h index d390768ac6..cdc2916a66 100644 --- a/src/USER-REAXC/reaxc_types.h +++ b/src/USER-REAXC/reaxc_types.h @@ -395,8 +395,6 @@ typedef struct double ghost_cutoff; } boundary_cutoff; -using LAMMPS_NS::Pair; - struct _reax_system { reax_interaction reax_param; @@ -414,8 +412,8 @@ struct _reax_system boundary_cutoff bndry_cuts; reax_atom *my_atoms; - class LAMMPS_NS::Error *error_ptr; - class Pair *pair_ptr; + class LAMMPS_NS::Error *error_ptr; + class LAMMPS_NS::Pair *pair_ptr; int my_bonds; int mincap; double safezone, saferzone;