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 |
| uq | Generate potential ensemble for uncertainty quantification |
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
uq
Generate potential ensemble for uncertainty quantification.
Use this command line switch during the './waf configure' stage to enable the uncertainty quantification feature:
--enable-uq
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.