ML OUTPUT MODE: Difference between revisions
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{{DISPLAYTITLE:ML_OUTPUT_MODE}} | {{DISPLAYTITLE:ML_OUTPUT_MODE}} | ||
{{ | {{DEF|ML_OUTPUT_MODE|0|if {{TAGO|ML_MODE|run}}|1|else}} | ||
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}}). | 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}}). | ||
Latest revision as of 13:22, 7 March 2025
| Default: ML_OUTPUT_MODE | = 0 | if ML_MODE = run
|
| = 1 | else |
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_correlationoutput 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