ML OUTPUT MODE: Difference between revisions
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** Pair-correlation functions are not computed. | ** Pair-correlation functions are not computed. | ||
** No output to {{FILE|PCDAT}} file. | ** No output to {{FILE|PCDAT}} file. | ||
** No <code>pair_correlation</code> output section in {{FILE|vaspout.h5}} | ** No <code>pair_correlation</code> output section in {{FILE|vaspout.h5}}. | ||
** No <code>structure</code>, <code>varray name="forces"</code> and <code>varray name="stress"</code> output sections in {{FILE|vasprun.xml}} | ** No <code>structure</code>, <code>varray name="forces"</code> and <code>varray name="stress"</code> output sections in {{FILE|vasprun.xml}}. | ||
== Related tags and articles == | == Related tags and articles == |
Latest revision as of 15:40, 20 March 2024
ML_OUTPUT_MODE = [integer]
Default: ML_OUTPUT_MODE = 1
Description: This tag allows to disable certain file output which helps to increase performance in molecular-dynamics simulations with machine-learned force fields in prediction-only mode (ML_MODE = run
).
Mind: This tag is only available as of VASP.6.4.0. |
This tag is useful in combination with ML_OUTBLOCK to further reduce per-time-step calculations and file output. The following options exist for this tag:
ML_OUTPUT_MODE = 1
: Normal operation, output is written as usual in ab-initio molecular-dynamics simulations.ML_OUTPUT_MODE = 0
: Reduced file output mode, in contrast to normal operation the following changes apply:- Pair-correlation functions are not computed.
- No output to PCDAT file.
- No
pair_correlation
output section in vaspout.h5. - No
structure
,varray name="forces"
andvarray name="stress"
output sections in vasprun.xml.
Related tags and articles
ML_LMLFF, ML_MODE, ML_LFAST, ML_IERR, ML_OUTBLOCK