Make some errors more elaborate + change some error->all to error->one (f2f49e60) · Commits · 郑智淋 / lammps

src/USER-REAXC/pair_reaxc.cpp

+1 −0

Original line number	Diff line number	Diff line
		@@ -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

src/USER-REAXC/reaxc_ffield.cpp

+11 −6

Original line number	Diff line number	Diff line
		@@ -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);

src/USER-REAXC/reaxc_forces.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -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);
		}
		}
		}

src/USER-REAXC/reaxc_init_md.cpp

+7 −22

Original line number	Diff line number	Diff line
		@@ -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");
		}
		}

src/USER-REAXC/reaxc_list.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -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;

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