Difference between revisions of "Keywords and settings"
From MKMCXX
(Created page with "{| class="wikitable" |+List of keywords and their meaning ! Keyword ! Explanation ! Default value |- | DEBUG | Output additional debug statements | 0 |- | PRESSURE | The tota...") |
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Revision as of 10:47, 12 July 2017
| 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 |
