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ML FF MB MB

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ML_FF_MB_MB = [integer]
Default: ML_FF_MB_MB = 1500 

Description: This flag sets the maximum number of local configurations (basis sets) describing the many-body interactions in the machine learning force field method.


The default value is usually a safe value but should be set to a higher value as soon as it is reached. When this happens the code stops and gives an error instructing to increase ML_FF_MB_MB. In all cases the previous learning calculation should be repeated. By using ML_FF_LBASIS_DISCARD=.FALSE. (default setting for this tag) it can be easily detected if ML_FF_MB_MB is reached, since the learning would simply stop.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_LBASIS_DISCARD, ML_FF_MCONF, ML_FF_LCONF_DISCARD

Examples that use this tag