ML OUTPUT MODE: Difference between revisions

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" and varray name="stress" output sections in vasprun.xml.

@@ Line 2: / Line 2: @@
 {{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.}}
 ----
-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}}.
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