Requests for technical support from the VASP group should be posted in the VASP-forum.

Difference between revisions of "ML FF MB MB"

From Vaspwiki
Jump to navigationJump to search
 
(3 intermediate revisions by the same user not shown)
Line 1: Line 1:
{{TAGDEF|ML_FF_MB_MB|[integer]|1000}}
+
{{TAGDEF|ML_FF_MB_MB|[integer]|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.
 
Description: This flag sets the maximum number of local configurations (basis sets) describing the many-body interactions in the machine learning force field method.
Line 6: Line 6:
  
 
== Related Tags and Sections ==
 
== Related Tags and Sections ==
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_LBASIS_DISCARD}}, {{TAG|ML_FF_MCONF}}, {{TAG|ML_FF_LCONF_DISCARD}}
+
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_LBASIS_DISCARD}}, {{TAG|ML_FF_MCONF}}
  
 
{{sc|ML_FF_MB_MB|Examples|Examples that use this tag}}
 
{{sc|ML_FF_MB_MB|Examples|Examples that use this tag}}
 
----
 
----
  
[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:VASP6]]
+
[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]

Latest revision as of 10:23, 27 October 2020

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

Examples that use this tag