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 |
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
Enable support for Box of Contributing Particles.
Use this command line switch during the './waf configure' stage to enable the contrib feature:
--enable-contrib
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
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
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
Enable MPI parallelization for force calculations.
Use this command line switch during the './waf configure' stage to enable the MPI feature:
--enable-mpi
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
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
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
Generate potential ensemble for uncertainty quantification.
Use this command line switch during the './waf configure' stage to enable the uncertainty quantification feature:
--enable-uq
The following options have been removed from potfit and are no longer supported.
Short explanations for these options can be found here.