3.3.6. Error Checks

The Surface Kinetics Pre-processor checks each input line for proper syntax and writes diagnostic messages if errors are encountered. The input must be error free before KINetics may be run.

Possibilities for an error condition are as follows:

Table 3.13: 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 3.1: 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 3.1: 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`.
	The electron species was not declared in the list of species in the Gas-phase Kinetics input when ionic species are present.
	Invalid string given with the `UNITS` auxiliary keyword.
	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 reactions.
	`LANG` is declared for a reversible reaction, or for the same reaction as `STICK` or `COV`.
	`USRPROG` given for a `USRPROD` mechanism.
	`USRPROG` given for a reversible reaction.