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options:main

Compilation options


potfit supports different options to adjust the optimization process to special needs. These options need to be specified during the configuration stage.

General options
bindist Enable writing the binning distribution file
contrib Enable Box of Contributing Particles
dsf Enable the damped shift force approach
evo Enable evolutionary optimization algorithm
fweight Enable force weight adjustment
mpi Enable MPI parallelization
nopunish Disable punishments for optimization
resc Enable rescaling of tabulated potentials
stress Add stress in optimization target

Deprecated options


General options

bindist

Create a binning distribution file from the provided atomic configurations. This feature is only supported for tabulated potentials.

Use this command line switch during the './waf configure' stage to enable the dist feature:

--enable-bindist

contrib

Enable support for Box of Contributing Particles.

Use this command line switch during the './waf configure' stage to enable the contrib feature:

--enable-contrib

dsf

Use the damped shifted force approach when calculating forces. This feature is only available for coulomb-based interactions!

Use this command line switch during the './waf configure' stage to enable the dsf feature:

--enable-dsf

evo

Use the evolutionary algorithm instead of simulated annealing when performing the coarse optimization.

Use this command line switch during the './waf configure' stage to enable the evo algorithm:

--enable-evo

fweight

Use modified weights for the forces when calculating the error sum.

Use this command line switch during the './waf configure' stage to enable the fweight feature:

--enable-fweight

mpi

Enable MPI parallelization for force calculations.

Use this command line switch during the './waf configure' stage to enable the MPI feature:

--enable-mpi

nopunish

Disable punishments when calculating the error sum. nopunish

Use this command line switch during the './waf configure' stage to enable the nopunish feature:

--enable-nopunish

resc

Enable rescaling (use with care!). This option is only available for tabulated potentials.

Use this command line switch during the './waf configure' stage to enable the resc feature:

--enable-resc

stress

Include stress in fitting process. If this is not enabled potfit will only use forces and energy in the optimization process.

Use this command line switch during the './waf configure' stage to enable the stress feature:

--enable-stress

Deprecated Options

The following options have been removed from potfit and are no longer supported.

  • limit
  • newscale
  • noresc
  • parab
  • wzero

Short explanations for these options can be found here.

options/main.txt · Last modified: 2018/09/23 18:57 by daniel