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Description: This tag decides if and how calculations are continued from existing data in machine learning force field method. | Description: This tag decides if and how calculations are continued from existing data in machine learning force field method. | ||
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The following cases can be selected: | |||
*{{TAG|ML_FF_ISTART}}=0: The training calculations are started from scratch without taking any existing data into considerations. Learning is executed. | |||
*{{TAG|ML_FF_ISTART}}=1: The program reads the training data stored in the {{TAG|ABCAR}} file and restarts the training calculation. Learning is executed. | |||
*{{TAG|ML_FF_ISTART}}=2: The program reads the training data stored in the {{TAG|ABCAR}} file and force field parameters stored in the {{TAG|FFCAR}} file and executes calculations using the force field only. No learning is executed. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_W1_MB}}, {{TAG|ML_FF_W2_MB}}, {{TAG|ML_FF_WTOTEN}}, {{TAG|ML_FF_WTIFOR}}, {{TAG|ML_FF_WTSIF}} | |||
{{sc|ML_FF_ISTART|Examples|Examples that use this tag}} | {{sc|ML_FF_ISTART|Examples|Examples that use this tag}} | ||
Revision as of 12:32, 13 May 2019
ML_FF_ISTART = [integer]
Default: ML_FF_ISTART = 0
Description: This tag decides if and how calculations are continued from existing data in machine learning force field method.
The following cases can be selected:
- ML_FF_ISTART=0: The training calculations are started from scratch without taking any existing data into considerations. Learning is executed.
- ML_FF_ISTART=1: The program reads the training data stored in the ABCAR file and restarts the training calculation. Learning is executed.
- ML_FF_ISTART=2: The program reads the training data stored in the ABCAR file and force field parameters stored in the FFCAR file and executes calculations using the force field only. No learning is executed.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_W1_MB, ML_FF_W2_MB, ML_FF_WTOTEN, ML_FF_WTIFOR, ML_FF_WTSIF