options:main
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options:main [2018/09/19 17:46] – ↷ Links adapted because of a move operation daniel | options:main [2019/10/08 18:06] – daniel | ||
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//potfit// supports different options to adjust the optimization process to special needs. | //potfit// supports different options to adjust the optimization process to special needs. | ||
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 | | ||
+ | |||
+ | [[# | ||
+ | |||
+ | ----- | ||
===== General options ===== | ===== General options ===== | ||
+ | |||
+ | ==== bindist ==== | ||
+ | |||
+ | Create a [[output: | ||
+ | |||
+ | Use this command line switch during the './waf configure' | ||
+ | < | ||
==== contrib ==== | ==== contrib ==== | ||
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Use this command line switch during the './waf configure' | Use this command line switch during the './waf configure' | ||
< | < | ||
- | |||
- | ==== dist ==== | ||
- | |||
- | Create a [[: | ||
- | |||
- | 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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==== 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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==== resc ==== | ==== resc ==== | ||
- | Enable [[: | + | Enable [[: |
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 [[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 |
options/main.txt · Last modified: 2019/10/08 18:08 by daniel