options:main
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options [2018/09/19 17:33] – daniel | options:main [2019/10/08 18:08] (current) – [uq] daniel | ||
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These options need to be specified during the configuration stage. | These options need to be specified during the configuration stage. | ||
- | ===== General options | + | ^ |
+ | | [[# | ||
+ | | [[# | ||
+ | | [[# | ||
+ | | [[# | ||
+ | | [[# | ||
+ | | [[# | ||
+ | | [[# | ||
+ | | [[# | ||
+ | | [[# | ||
+ | | [[#uq|uq]] | Generate potential ensemble for uncertainty quantification | | ||
- | ==== contrib ==== | + | [[# |
- | Enable support for [[box of contributing particles|Box of Contributing Particles]]. | + | ----- |
- | Use this command line switch during the './waf configure' | + | ===== General options ===== |
- | < | + | |
- | ==== dist ==== | + | ==== bindist |
- | Create a [[distfile|radial | + | Create a [[output: |
Use this command line switch during the './waf configure' | Use this command line switch during the './waf configure' | ||
- | < | + | < |
+ | |||
+ | ==== contrib ==== | ||
+ | |||
+ | Enable support for [[config: | ||
+ | |||
+ | Use this command line switch during the './waf configure' | ||
+ | < | ||
==== dsf ==== | ==== dsf ==== | ||
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==== evo ==== | ==== evo ==== | ||
- | Use the evolutionary algorithm instead of simulated annealing when performing the coarse optimization. | + | Use the [[algorithms: |
Use this command line switch during the './waf configure' | Use this command line switch during the './waf configure' | ||
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==== fweight ==== | ==== fweight ==== | ||
- | Use [[fweight|modified weights]] for the forces when calculating the error sum. | + | Use [[:fweight|modified weights]] for the forces when calculating the error sum. |
Use this command line switch during the './waf configure' | Use this command line switch during the './waf configure' | ||
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==== mpi ==== | ==== mpi ==== | ||
- | Enable [[mpi|MPI parallelization]] for force calculations. | + | Enable [[running:mpi|MPI parallelization]] for force calculations. |
Use this command line switch during the './waf configure' | Use this command line switch during the './waf configure' | ||
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==== nopunish ==== | ==== nopunish ==== | ||
- | Disable punishments when calculating the error sum. [[nopunish]] | + | Disable punishments when calculating the error sum. [[:nopunish]] |
Use this command line switch during the './waf configure' | Use this command line switch during the './waf configure' | ||
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==== resc ==== | ==== resc ==== | ||
- | Enable [[resc|rescaling]] (use with care!) | + | Enable [[:resc|rescaling]] (use with care!). This option is only available for tabulated potentials. |
Use this command line switch during the './waf configure' | Use this command line switch during the './waf configure' | ||
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==== stress ==== | ==== stress ==== | ||
- | Include [[stress]] in fitting process | + | 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' | Use this command line switch during the './waf configure' | ||
< | < | ||
- | ===== Deprecated Options | + | ==== uq ==== |
+ | |||
+ | Generate potential ensemble for [[uq|uncertainty quantification]]. | ||
+ | |||
+ | Use this command line switch during the './waf configure' | ||
+ | < | ||
+ | |||
+ | ----- | ||
+ | |||
+ | ===== 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 | ||
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* wzero | * wzero | ||
- | Short explanations for these options can be found [[Deprecated Options|here]]. | + | Short explanations for these options can be found [[options: |
options/main.txt · Last modified: 2019/10/08 18:08 by daniel