Difference between revisions of "Keywords and settings"

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Revision as of 10:47, 12 July 2017

List of keywords and their meaning
Keyword Explanation Default value
DEBUG Output additional debug statements 0
PRESSURE The total pressure in the gas phase. If the value if negative, calculate the total pressure from the sum of the starting pressure of the compounds. -1
ABSTOL Absolute tolerance used in solving the system of differential equations 1e-12
RELTOL Relative tolerance used in solving the system of differential equations 1e-12
PRECISION Amount of significant digits to use in output. 10
USETIMESTAMP Whether to place the output in a new folder which name is based on the current time stamp. If 0, then all output is placed inside a 'RUN' folder. 1
ORDERS Whether to calculate the reaction orders. (You need to set KEYCOMPONENTS for this) 1
EACT Whether to calculate the apparent activation energy. (You need to set KEYCOMPONENTS for this) 1
DRC Whether to perform a degree of rate control analysis. (You need to set KEYCOMPONENTS for this) 1
TDRC Whether to perform a thermodynamic degree of rate control analysis. (You need to set KEYCOMPONENTS for this) 1
GNUPLOT Whether to output GNUPlot-style graphs 1
ORDERSDIFF Step size used in the linear fitting of reaction orders 0.2 (Wide: 0.4; Normal: 0.2; Tight: 0.002)
EACTDIFF Step size used in the linear fitting of the apparent activation energy 0.002 (Wide: 0.02; Normal: 0.002; Tight: 0.00002)
DRCDIFF Step size used in the linear fitting for the degree of rate control analysis 0.002 (Wide: 0.02; Normal: 0.002; Tight: 0.00002)
BOOSTER Default multiplier used to speed-up reaction rates; sometimes leads to faster convergence towards the steady-state solution 1.0
SOLVERTYPE Type of integration method to use for solving the system of ordinary differential equations 1.0 (BDF)
SOLSTOPTIME Specificies when the solver should re-evaluate the Jacobian matrix. A value of 1 means at every time step. 1.0
SOLMAXSTEP Maximum number of internal steps the solver is allowed to take. 5000
SOLTESTFAIL Maximum number of test failures before the solver gives up 70
SOLCONVFAIL Maximum number of convergence failures before the solver gives up 100