ML_OUTBLOCK

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 forc-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.

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