ML MCONF: Difference between revisions
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Description: This flag sets the maximum number of configurations used for training in the machine learning force field method. | Description: This flag sets the maximum number of configurations used for training in the machine learning force field method. | ||
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In most cases the default value of 1000 should be sufficient and hence not touched. Only if the number of training set has reached 1000 in the {{TAG|ABCAR}} or ({{TAG|ABNCAR}}) file (look for the line ''The number of configurations'') this value should be set higher. If such thing occurs also | In most cases the default value of 1000 should be sufficient and hence not touched. Only if the number of training set has reached 1000 in the {{TAG|ABCAR}} or ({{TAG|ABNCAR}}) file (look for the line ''The number of configurations'') this value should be set higher. If such thing occurs also the last training step should be repeated. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 13:53, 10 May 2019
ML_FF_MCONF = [integer]
Default: ML_FF_MCONF = 1000
Description: This flag sets the maximum number of configurations used for training in the machine learning force field method.
In most cases the default value of 1000 should be sufficient and hence not touched. Only if the number of training set has reached 1000 in the ABCAR or (ABNCAR) file (look for the line The number of configurations) this value should be set higher. If such thing occurs also the last training step should be repeated.