ML OUTBLOCK: Difference between revisions
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Description: Output frequency of the molecular-dynamics results for {{TAG|ML_ISTART}}=2. | Description: Output frequency of the molecular-dynamics results for {{TAG|ML_ISTART}}=2. | ||
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This tag determines the distance of the output of the molecular-dynamics results for | 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). | 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 execution mode {{TAG|ML_LFAST}}=.TRUE., because then the calculation time of the force | {{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. | 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 11:59, 21 November 2022
ML_OUTBLOCK = [integer]
Default: ML_OUTBLOCK = 1
Description: Output frequency of the molecular-dynamics results for ML_ISTART=2.
This tag determines the distance of the output of the molecular-dynamics results for force-field-only execution mode (ML_ISTART=2). By default the code writes all results at every molecular-dynamics step (ML_OUTBLOCK=1).
ML_OUTBLOCK>1 becomes only relevant for the fast execution mode 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 ML_OUTPUT_MODE=0.
Related tags and articles
ML_LMLFF, ML_ISTART, ML_LFAST, ML_IERR, ML_OUTPUT_MODE