3.4. QUEUE#
3.4.1. Clusters Submission#
The QUEUE module manages the entire process in the system queue (if available). It can be used from the command:
queue [⟨-options⟩]
in which all the settings are provided via -options, that makes it possible to configure the ONIOM calculation.
Note
Simply type queue in the terminal and press enter to see the full list of execution options for the module.
3.4.2. Execution Options#
queue [⟨-options⟩]
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-key = Complete list of keywords for ONIOM calculation configuration. [-kw]
-chr = Charge value of the microsolvation cluster. [-ch]
-mlt = Multiplicity value of the microsolvation cluster. [-ml]
-des = Optional output configuration description. [-ds]
-fcc = Final concentration after compression. [Default: 1.0 mol·kg⁻¹] [-fc]
-inf : Show current ONIOM calculation configuration. [-if]
-con : Force concatenation of results over warnings. [-cd]
-clr : Clean up run folder after archiving results. [-cr]
-run : Perform the calculation procedure. [-rc]
-srm : Execute calculation in a serial mode. [-sr]
-for : Execute calculation in forced mode. [-fm]
+ ----------------------------------------------------------
-bnd : Execution for BONDS module. [-bd]
-gcc : Execution for GCALC module. (default) [-gc]
+ ----------------------------------------------------------
-prc = Number of parallel CPU processes to run. [Default: 8] [-pc]
-mem = Amount of memmory to be used (in GB). [Default: 16] [-mm]
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3.4.3. Quickstart Examples#
Under construction…