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 10: / Line 10: @@
 ** 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>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}}.
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