potfit wiki

open source force-matching

User Tools

Site Tools


config:bocp

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision
Previous revision
config:bocp [2018/09/19 17:43] – ↷ Page moved and renamed from box_of_contributing_particles to config:bocp danielconfig:bocp [2018/09/23 10:59] (current) daniel
Line 1: Line 1:
 ~~NOTOC~~ ~~NOTOC~~
 ====== Box of Contributing Particles ====== ====== Box of Contributing Particles ======
 +
 ---- ----
  
-With this option it is possible to include only some atoms of a configuration in the optimization. This only affects forces; energies and stresses will **ALWAYS** be included+With this option it is possible to include only some atoms of a configuration in the optimization. This only affects forces; energies and stresses will **ALWAYS** be calculated for the entire configuration 
 + 
 +To enable support for this feature add the ''--enable-contrib'' command line argument to the ''waf configure'' command. e.g.: 
 + 
 +<code>./waf configure -i pair -m tab --enable-contrib</code> 
 + 
 +----
  
 Currently there are two different possibilities to specify the atoms - they have to be either in a box or a sphere. Currently there are two different possibilities to specify the atoms - they have to be either in a box or a sphere.
config/bocp.1537371792.txt.gz · Last modified: 2018/09/19 17:43 by daniel