ML MB: Difference between revisions
No edit summary |
No edit summary |
||
| Line 3: | Line 3: | ||
Description: This flag sets the maximum number of local configurations (basis sets) describing the many-body interactions in the machine learning force field method. | 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. In | 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 {{TAG|ML_FF_MB_MB}}. In all cases the previous learning calculation should be repeated. By using {{TAG|ML_FF_LBASIS_DISCARD}}=''.FALSE.'' (default setting for this tag) it can be easily detected if {{TAG|ML_FF_MB_MB}} is reached, since the learning would simply stop. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 08:37, 13 December 2019
ML_FF_MB_MB = [integer]
Default: ML_FF_MB_MB = 1000
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