ML OUTBLOCK: Difference between revisions

Revision as of 14:00, 31 March 2023

ML_OUTBLOCK = [integer]
Default: ML_OUTBLOCK = 1

Description: Output distance in number of steps of the molecular-dynamics results for ML_MODE=RUN within the machine learning force fields.

By default the code writes all results at every molecular-dynamics step (ML_OUTBLOCK=1). ML_OUTBLOCK>1 becomes only relevant for the fast force fields (refitting with ML_MODE=REFIT), because then the calculation time of the force field is of the same order as the time required for the output to all necessary files.

To additionally increase the efficiency, calculation and output of pair-correlation functions can be completely switched off by setting ML_OUTPUT_MODE=0.

This tag will also possibly change the default for NBLOCK since it is calculated as the maximum of ML_OUTBLOCK and NBLOCK.

@@ Line 4: / Line 4: @@
 Description: Output distance in number of steps of the molecular-dynamics results for {{TAG|ML_MODE}}=''RUN'' within the machine learning force fields.
 ----
-This tag determines the distance of the output of the molecular-dynamics results for force-field-only execution mode ({{TAG|ML_ISTART}}=2).
 By default the code writes all results at every molecular-dynamics step ({{TAG|ML_OUTBLOCK}}=1).
+{{TAG|ML_OUTBLOCK}}>1 becomes only relevant for the fast force fields (refitting with {{TAG|ML_MODE}}=''REFIT''), because then the calculation time of the force field is of the same order as the time required for the output to all necessary files.
-{{TAG|ML_OUTBLOCK}}>1 becomes only relevant for the fast execution mode {{TAG|ML_LFAST}}=.TRUE., because then the calculation time of the force field is of the same order as the time required for the output to all necessary files.
 To additionally increase the efficiency, calculation and output of pair-correlation functions can be completely switched off by setting {{TAG|ML_OUTPUT_MODE}}=0.

Revision as of 14:00, 31 March 2023

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