potfit wiki

open source force-matching

User Tools

Site Tools

options:main

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
Last revisionBoth sides next revision
options [2018/09/16 11:08] – ↷ Links adapted because of a move operation 2a00:23c4:9184:3300:b099:8220:ceac:c557options:main [2019/10/08 18:07] – [uq] daniel
Line 2: Line 2:
 ====== Compilation options ====== ====== Compilation options ======
 ---- ----
-In addition to selecting the parallelization method (MPI), various options can be compiled into //potfit//. 
  
-We give here a list of all possible options, and describe what their purpose is and how they are used. +//potfit// supports different options to adjust the optimization process to special needs. 
-Possible Options in the Compilation Target+These options need to be specified during the configuration stage.
  
-|  | [[#adp|adp]] | [[#apot|apot]] | [[#contrib|contrib]] | [[#coulomb|coulomb]] | [[#debug|debug]] | +^  General options  ^^ 
-| [[#dipole|dipole]] | [[#dist|dist]] | [[#eam|eam]] | [[#evo|evo]] | [[#fweight|fweight]] | [[#mpi|mpi]] | +| [[#bindist|bindist]] | Enable writing the binning distribution file | 
-| [[#meam|meam]] | [[#nopunish|nopunish]] | [[#pair|pair]] | [[#prof|prof]] | [[#resc|resc]] | [[#stiweb|stiweb]] | +| [[#contrib|contrib]] | Enable [[config:bocp|Box of Contributing Particles]] | 
-| [[#stress|stress]] | [[#tbeam|tbeam]] | [[#tersoff|tersoff]] | [[#tersoffmod|tersoffmod]] |+| [[#dsf|dsf]] | Enable the damped shift force approach | 
 +| [[#evo|evo]] | Enable evolutionary optimization algorithm | 
 +| [[#fweight|fweight]] | Enable force weight adjustment | 
 +| [[#mpi|mpi]] | Enable MPI parallelization | 
 +| [[#nopunish|nopunish]] | Disable punishments for optimization | 
 +| [[#resc|resc]] | Enable rescaling of tabulated potentials | 
 +| [[#stress|stress]] | Add stress in optimization target | 
 +| [[#uq|uq]] | Generate potential ensemble for uncertainty quantification | 
 + 
 +[[#deprecated options|Deprecated options]]
  
 ----- -----
  
-===== General =====+===== General options =====
  
-<html><div id="apot"><b>apot</b></div> +==== bindist ====
-&nbsp;&nbsp;&nbsp;Use </html>[[models:analytic|analytic potentials]]+
  
-<html><div id="contrib"><b>contrib</b></div> +Create a [[output:bindistfile|binning distribution file]] from the provided atomic configurations. This feature is only supported for tabulated potentials.
-&nbsp;&nbsp;&nbsp;Enable support for a </html>[[Box of Contributing Particles|box of contributing particles]]+
  
-=====  Interactions  =====+Use this command line switch during the './waf configure' stage to enable the dist feature: 
 +<code>--enable-bindist</code>
  
-<html><div id="pair"><b>pair</b></div> +==== contrib ====
-&nbsp;&nbsp;&nbsp;Use </html>[[interactions:pair_potentials|pair potentials]]+
  
-<html><div id="eam"><b>eam</b></div> +Enable support for [[config:bocp|Box of Contributing Particles]].
-&nbsp;&nbsp;&nbsp;Use </html>[[interactions:eam|Embedded Atom Method]] potentials+
  
-<html><div id="eam"><b>tbeam</b></div> +Use this command line switch during the './waf configure' stage to enable the contrib feature: 
-&nbsp;&nbsp;&nbsp;Use </html>[[interactions:tbeam|Two Band Embedded Atom Method]] potentials+<code>--enable-contrib</code>      
  
-<html><div id="adp"><b>adp</b></div> +==== dsf ====
-&nbsp;&nbsp;&nbsp;Use </html>[[interactions:adp|Angular Dependent Potentials]]+
  
-<html><div id="coulomb"><b>coulomb</b></div> +Use the damped shifted force approach when calculating forces. This feature is only available for  
-&nbsp;&nbsp;&nbsp;Use </html>[[interactions:coulomb|coulomb]] interactions+coulomb-based interactions!
  
-<html><div id="dipole"><b>dipole</b></div> +Use this command line switch during the './waf configure' stage to enable the dsf feature: 
-&nbsp;&nbsp;&nbsp;Enable </html>[[interactions:dipole|dipole]] interactions+<code>--enable-dsf</code> 
 +   
 +==== evo ====
  
-<html><div id="meam"><b>meam</b></div> +Use the [[algorithms:diffevo|evolutionary algorithm]] instead of [[algorithms:simann|simulated annealing]] when performing the coarse optimization.
-&nbsp;&nbsp;&nbsp;Enable </html>[[interactions:meam|Modified Embedded Atom Method]] potentials+
  
-<html><div id="stiweb"><b>stiweb</b></div> +Use this command line switch during the './waf configure' stage to enable the evo algorithm: 
-&nbsp;&nbsp;&nbsp;Enable </html>[[interactions:stiweb|Stillinger-Weber]] potentials+<code>--enable-evo</code> 
 +    
 +==== fweight ====
  
-<html><div id="tersoff"><b>tersoff</b></div> +Use [[:fweight|modified weights]] for the forces when calculating the error sum.
-&nbsp;&nbsp;&nbsp;Enable </html>[[interactions:tersoff|Tersoff]] potentials+
  
-<html><div id="tersoff"><b>tersoffmod</b></div> +Use this command line switch during the './waf configure' stage to enable the fweight feature: 
-&nbsp;&nbsp;&nbsp;Enable </html>[[interactions:tersoffmod|modified Tersoff]] potentials+<code>--enable-fweight</code>                               
  
-===== Miscellaneous =====+==== mpi ====
  
-<html><div id="resc"><b>resc</b></div> +Enable [[running:mpi|MPI parallelization]] for force calculations.
-&nbsp;&nbsp;&nbsp;Rescale the potentials if possible. See </html> [[resc]].+
  
-=====  Optimization  =====+Use this command line switch during the './waf configure' stage to enable the MPI feature: 
 +<code>--enable-mpi</code>   
  
-<html><div id="evo"><b>evo</b></div> +==== nopunish ====
-&nbsp;&nbsp;&nbsp;Use </html>[[algorithms:diffevo|evolutionary algorithm]] instead of [[algorithms:simann|simulated annealing]].+
  
-<html><div id="fweight"><b>fweight</b></div> +Disable punishments when calculating the error sum. [[:nopunish]]
-&nbsp;&nbsp;&nbsp;Use modified weights for the forces. See </html> [[fweight]].+
  
-<html><div id="nopunish"><b>nopunish</b></div> +Use this command line switch during the './waf configure' stage to enable the nopunish feature: 
-&nbsp;&nbsp;&nbsp;Disable the punishments in the optimization run. See </html> [[nopunish]].+<code>--enable-nopunish</code>   
  
-<html><div id="stress"><b>stress</b></div> +==== resc ====
-&nbsp;&nbsp;&nbsp;Enables the computation of the stress or pressure tensor and its usage in minimization. See  </html> [[stress]].+
  
-=====  Output  =====+Enable [[:resc|rescaling]] (use with care!). This option is only available for tabulated potentials.
  
-<html><div id="dist"><b>dist</b></div> +Use this command line switch during the './waf configure' stage to enable the resc feature: 
-&nbsp;&nbsp;&nbsp;Creates a </html> [[distfile]]+<code>--enable-resc</code>   
  
-=====  Technical  =====+==== stress ====
  
-<html><div id="debug"><b>debug</b></div> +Include [[:stress]] in fitting process. If this is not enabled //potfit// will only use forces and energy in the optimization process.
-&nbsp;&nbsp;&nbsp;Compile with debug flags. See </html> [[debug]].+
  
-<html><div id="mpi"><b>mpi</b></div> +Use this command line switch during the './waf configure' stage to enable the stress feature: 
-&nbsp;&nbsp;&nbsp;Enable MPI parallelization. See </html> [[MPI]].+<code>--enable-stress</code>   
  
-<html><div id="prof"><b>prof</b></div> +==== uq ==== 
-&nbsp;&nbsp;&nbsp;Include profiling information in the binary, see </html> [[debug]].+ 
 +Generate potential ensemble for [[uq|uncertainty quantification]]. 
 + 
 +Use this command line switch during the './waf configure' stage to enable the stress feature: 
 +<code>--enable-uq</code>  
 + 
 +-----
  
-=====  Deprecated Options in the Compilation Target  =====+===== Deprecated Options =====
  
-The following options have been removed from potfit and are no longer supported.+The following options have been removed from //potfit// and are no longer supported.
  
   * limit   * limit
Line 99: Line 107:
   * wzero   * wzero
  
-Short explanations for these options can be found [[Deprecated Options|here]].+Short explanations for these options can be found [[options:deprecated|here]].
options/main.txt · Last modified: 2019/10/08 18:08 by daniel