4.5.5. Error Checks

Each input line is checked for proper syntax and diagnostic messages are written to the pre-processor output file if errors are encountered. If an error occurs, the pre-processor continues to read and diagnose the input, but an error flag is written to the Linking file and Surface Kinetics subroutine SKINIT will not initialize the work arrays. Therefore, the input must be error free before a Reactor Model can be run or before any of the Surface Kinetics subroutines can be called in a Reactor Model.

Possibilities for an error condition are as follows:

Table 4.9: Error Checks

Data Type	Possible Errors
Site and Bulk Species Data	A duplicated species symbol (name) is not considered a fatal error, but is eliminated from consideration and a warning diagnostic message is printed.
	No site density is found for a declared site, or the site density is negative.
	No thermodynamic data are found for a declared species.
	A site or bulk phase name duplicates another phase name (gas surface site, or bulk phase name).
	A phase or species name contains an illegal character.
	Site occupancy number is negative.
	Bulk density for a bulk species is negative.
Thermodynamic Data	Thermodynamic data are format sensitive and therefore provide possibilities for error if not formatted exactly as described by Table 2.1: Summary of the Rules for Thermodynamic Data .
	An element in the thermodynamic data for a declared species is not included in the Gas-phase Kinetics Pre-processor input element data.
	With the `THERMO ALL` option, line 2 (of Table 2.1: Summary of the Rules for Thermodynamic Data ) is not found.
Reaction Data	A delimiter =>, <=>, or = between the reactants and the products is not found.
	Three Arrhenius parameters are not found.
	Reactants and/or products species names are not properly delineated by a plus sign (`+`).
	A species listed as a reactant or product is not declared in the species data.
	A reaction does not satisfy elemental balance.
	The number of sites in a reaction does not balance and the word `NONCON` was not included on the first `REACTIONS` line.
	The charge of the reaction does not balance.
	A reaction is a duplicate not declared by the auxiliary data keyword `DUP`.
	There are more than six reactants or six products in a reaction.
Auxiliary Reaction Data	An unknown or misspelled keyword occurs.
	Parameters for a keyword are not enclosed in slashes.
	There are the wrong number of parameters for a keyword.
	`REV` is declared for an irreversible reaction.
	Pre-exponential factor for a sticking coefficient is negative.
	For a sticking-coefficient reaction, there is more than one gas-phase species, or the stoichiometric coefficient for the gas-phase species is not `1`.
	More than one `BOHM` declaration appeared for a given reaction.
	`BOHM` keyword is given for a reversible reaction.
	A positive ionic species did not appear as a reactant or its stoichiometric coefficient was not `1` in a Bohm reaction.
	More than `1` positive ionic species was a reactant in a Bohm reaction.
	The electron species was not declared in the list of species in the Gas-phase Kinetics Pre-processor input.
	Invalid string given with the `UNITS` auxiliary keyword.
	More than one `ENRGDEP` declaration appeared for a given reaction.
	A positive ionic species did not appear as a reactant or its stoichiometric coefficient was not 1 in a `ENRGDEP` reaction.
	Wrong number of `ENRGDEP` parameters given.
	Invalid species name given for `FORD` or `RORD` auxiliary keywords.
	A reaction order value was not found with the `FORD` or `RORD` keyword.
	`RORD` given for an irreversible reaction.
	No species coefficients were demarcated with a # symbol for a `YIELD` reaction.
	`YIELD` keyword given for a reversible reaction.
	A positive ionic species did not appear as a reactant or its stoichiometric coefficient was not 1 in a `YIELD` reaction.
	Wrong number of `YIELD` parameters given.
	More than 1 positive ionic species was a reactant in a `YIELD` reaction.
	`LANG` is declared for a reversible reaction, or for the same reaction as `STICK`, `COV`, `BOHM`, `YIELD`, or `ENRGDEP`.
	`USRPROG` given for a `USRPROD` mechanism.
	`USRPROG` given for a reversible reaction.