ML MODE: Difference between revisions
No edit summary |
No edit summary |
||
| Line 8: | Line 8: | ||
The following options are available for this tag: | The following options are available for this tag: | ||
*{{TAG|ML_MODE}} = TRAIN or train: On-the-fly training is executed. If no {{TAG|ML_AB}} file is detected in the calculation folder the training is executed from scratch ({{TAG|ML_ISTART}}=0). Otherwise if an {{TAG|ML_AB}} exists a continuation run is executed. ({{TAG|ML_ISTART}}=1). | *{{TAG|ML_MODE}} = TRAIN or train: On-the-fly training is executed. If no {{TAG|ML_AB}} file is detected in the calculation folder the training is executed from scratch ({{TAG|ML_ISTART}}=0). Otherwise if an {{TAG|ML_AB}} exists a continuation run is executed. ({{TAG|ML_ISTART}}=1). | ||
*{{TAG|ML_MODE}} = SELECT or select: Reselection of the local reference configurations is done for an existing {{TAG|ML_AB}} file ({{TAG|ML_ISTART}}=3). {{TAG|NSW}}=1 is set. ML_CDOUB = 4. | *{{TAG|ML_MODE}} = SELECT or select: Reselection of the local reference configurations is done for an existing {{TAG|ML_AB}} file ({{TAG|ML_ISTART}}=3). {{TAG|NSW}}=1 is set. '''ML_CDOUB = 4.''' | ||
*{{TAG|ML_MODE}} = REFIT or refit: Refitting of the force field from an existing {{TAG|ML_AB}} file using the fast version ({{TAG|ML_ISTART}}=4 together with {{TAG|ML_LFAST}}=.TRUE.). {{TAG|NSW}}=1 is. {{TAG|ML_IALGO_LINREG}}=4 is set. Furthermore the following flags are set: ML_SIGW0 = 1E-7 ; ML_SIGV0 = 1 ; ML_EPS_LOW = 1E-12 | *{{TAG|ML_MODE}} = REFIT or refit: Refitting of the force field from an existing {{TAG|ML_AB}} file using the fast version ({{TAG|ML_ISTART}}=4 together with {{TAG|ML_LFAST}}=.TRUE.). {{TAG|NSW}}=1 is. {{TAG|ML_IALGO_LINREG}}=4 is set. Furthermore the following flags are set: ML_SIGW0 = 1E-7 ; ML_SIGV0 = 1 ; '''ML_EPS_LOW = 1E-12''' | ||
*{{TAG|ML_MODE}} = REFITBAYESIAN or refitbayesian (deprecated); Refitting of the force field from an existing {{TAG|ML_AB}} file using the Bayesian version ({{TAG|ML_ISTART}}=4). {{TAG|NSW}}=1 is set. {{TAG|ML_IALGO_LINREG}}=1 is set. This results in lower accuracy then using {{TAG|ML_IALGO_LINREG}}=4, and should be avoided. | *{{TAG|ML_MODE}} = REFITBAYESIAN or refitbayesian (deprecated); Refitting of the force field from an existing {{TAG|ML_AB}} file using the Bayesian version ({{TAG|ML_ISTART}}=4). {{TAG|NSW}}=1 is set. {{TAG|ML_IALGO_LINREG}}=1 is set. This results in lower accuracy then using {{TAG|ML_IALGO_LINREG}}=4, and should be avoided. | ||
*{{TAG|ML_MODE}} = RUN or run: Force field only mode is executed ({{TAG|ML_ISTART}}=2). This mode requires an {{TAG|ML_FF}} file. | *{{TAG|ML_MODE}} = RUN or run: Force field only mode is executed ({{TAG|ML_ISTART}}=2). This mode requires an {{TAG|ML_FF}} file. | ||
| Line 15: | Line 15: | ||
If any option other than the above is chosen or any of them is misspelled (be careful to write everything in upper case or lower case letters) the code will exit with an error. | If any option other than the above is chosen or any of them is misspelled (be careful to write everything in upper case or lower case letters) the code will exit with an error. | ||
T'''he user may overwrite the default by specifying any of the machine learning tags in the INCAR file.''' | |||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 14:36, 27 March 2023
ML_MODE = [string]
Default: ML_MODE = NONE
Description: String based tag selecting operation mode for machine learning force fields.
| Mind: This tag is only available as of VASP.6.4.0. |
This tag acts as a "supertag" and selects the operation mode by selecting the defaults for all other tags. Every tag that is affected by this "supertag" can be overwritten by the user by simply specifying the value for that tag. The following options are available for this tag:
- ML_MODE = TRAIN or train: On-the-fly training is executed. If no ML_AB file is detected in the calculation folder the training is executed from scratch (ML_ISTART=0). Otherwise if an ML_AB exists a continuation run is executed. (ML_ISTART=1).
- ML_MODE = SELECT or select: Reselection of the local reference configurations is done for an existing ML_AB file (ML_ISTART=3). NSW=1 is set. ML_CDOUB = 4.
- ML_MODE = REFIT or refit: Refitting of the force field from an existing ML_AB file using the fast version (ML_ISTART=4 together with ML_LFAST=.TRUE.). NSW=1 is. ML_IALGO_LINREG=4 is set. Furthermore the following flags are set: ML_SIGW0 = 1E-7 ; ML_SIGV0 = 1 ; ML_EPS_LOW = 1E-12
- ML_MODE = REFITBAYESIAN or refitbayesian (deprecated); Refitting of the force field from an existing ML_AB file using the Bayesian version (ML_ISTART=4). NSW=1 is set. ML_IALGO_LINREG=1 is set. This results in lower accuracy then using ML_IALGO_LINREG=4, and should be avoided.
- ML_MODE = RUN or run: Force field only mode is executed (ML_ISTART=2). This mode requires an ML_FF file.
- ML_MODE = NONE or none: This tag is not used.
If any option other than the above is chosen or any of them is misspelled (be careful to write everything in upper case or lower case letters) the code will exit with an error.
The user may overwrite the default by specifying any of the machine learning tags in the INCAR file.
Related tags and articles
ML_LMLFF, ML_ISTART, ML_LFAST, ML_IERR, ML_OUTBLOCK, ML_OUTPUT_MODE