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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

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

dist

Create a radial distribution file from the provided atomic configurations.

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

--enable-dist

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!)

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

--enable-resc

stress

Include stress in fitting process

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

--enable-stress

Deprecated Options in the Compilation Target

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.1537371830.txt.gz ยท Last modified: 2018/09/19 17:43 by daniel