ML OUTPUT MODE: Difference between revisions

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{{TAGDEF|ML_OUTPUT_MODE|[integer]|1}}
{{TAGDEF|ML_OUTPUT_MODE|[integer]|1}}


Description: This tag decides the output verbosity of the molecular-dynamics calculation using machine learning.
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 ({{TAGO|ML_MODE|run}}).
{{NB|mind|This tag is only available as of VASP.6.4.0.}}
{{NB|mind|This tag is only available as of VASP.6.4.0.}}
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The following options exist for this tag:
This tag is useful in combination with {{TAG|ML_OUTBLOCK}} to further reduce per-time-step calculations and file output. The following options exist for this tag:
*{{TAG|ML_OUTPUT_MODE}}=1: Everything as in usual ab-initio molecular dynamics calculations is written to the files ([[OUTCAR]], [[vasprun.xml]], [[vaspout.h5]], etc.).
*{{TAGO|ML_OUTPUT_MODE|1}}: '''Normal operation''', output is written as usual in ab-initio molecular-dynamics simulations.
*{{TAG|ML_OUTPUT_MODE}}=0: Same as above, except the pair-correlation function, is never calculated and written out.
*{{TAGO|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 {{FILE|PCDAT}} file.
** 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}}


== Related tags and articles ==
== Related tags and articles ==

Revision as of 15:30, 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" and varray name="stress" output sections in vasprun.xml

Related tags and articles

ML_LMLFF, ML_MODE, ML_LFAST, ML_IERR, ML_OUTBLOCK