output:ensemblefile
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output:uq [2018/11/26 13:06] – slongbottom | output:uq [2019/10/08 19:10] – slongbottom | ||
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- | ====== | + | ====== |
---- | ---- | ||
- | The file output by the ensemble method | + | The '' |
===== Format | ===== Format | ||
- | The file begins by outputting the calculated Hessian followed by rows listing its eigenvalues | + | The file begins by outputting the calculated Hessian followed by a row listing its eigenvalues. This is followed by the corresponding matrix of eigenvectors, with the eigenvectors of each principle axes in each column, directly underneath it's related |
- | The best fit potential parameter set is the fist output in the following part of the output file, with an '' | + | **id**\\ |
+ | an identifier for the potential (the best fit potential parameter set is the first output in the following part of the output file, with an '' | ||
- | **ID**\\ | + | **param_1 param_2 ... param_N**\\ |
- | an identifier for the potential | + | the potential |
- | **Param_1 Param_2 ... Param_N**\\ | + | **cost**\\ |
- | the potential parameter set for each ensemble memeber | + | |
- | + | ||
- | **Cost**\\ | + | |
the fitting cost for the potential | the fitting cost for the potential | ||
- | **Weight**\\ | + | **weight**\\ |
the corresponding potential weight (this is the number of MCMC trial steps proposed before the next potential is accepted) | the corresponding potential weight (this is the number of MCMC trial steps proposed before the next potential is accepted) | ||
- | **Accepted**\\ | + | **accepted**\\ |
- | a flag of value '' | + | a flag of value '' |
- | **Attempts**\\ | + | **attempts**\\ |
- | the total number of attempted MCMC moves, used to calculate the '' | + | the total number of attempted MCMC moves, used to calculate the '' |
- | **Acc_Prob**\\ | + | **acc_prob**\\ |
| | ||
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An example output for a fictitious LJ potential fit is illustrated below: | An example output for a fictitious LJ potential fit is illustrated below: | ||
< | < | ||
- | #------------------------------------------------------ | + | # hessian: |
- | # Hessian: | + | |
# 804480.9 713749.4 | # 804480.9 713749.4 | ||
# 713749.4 1411542.1 | # 713749.4 1411542.1 | ||
- | #------------------------------------------------------ | + | # |
- | + | # eigenvalues: | |
- | #------------------------------------------------------ | + | # 332402.6 1883620.4 |
- | # Eigenvalues and eigenvectors of the best fit hessian: | + | # |
- | # eigenvalue, eigenvector | + | # eigenvectors; |
- | # 332402.6 | + | # 0.83406 |
- | # 1883620.4 | + | # -0.551658 |
- | #------------------------------------------------------ | + | # |
- | + | # id param_1 param_2 cost weight accepted attempts acc_prob | |
- | # ID Param_1 Param_2 Cost Weight Accepted Attempts Acc_Prob | + | |
0 0.6830 | 0 0.6830 | ||
1 0.6808 | 1 0.6808 |
output/ensemblefile.txt · Last modified: 2019/10/08 19:15 by slongbottom