output:ensemblefile
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output:uq [2018/11/26 13:19] – [Format] slongbottom | output:uq [2019/10/08 19:11] – [Format] slongbottom | ||
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- | ====== | + | ====== |
---- | ---- | ||
- | The sloppyfile.uq output by the ensemble method compilation contains the list of accepted MCMC potentials. | + | 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 |
**id**\\ | **id**\\ | ||
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**param_1 param_2 ... param_N**\\ | **param_1 param_2 ... param_N**\\ | ||
- | the potential parameter set for each ensemble | + | the potential parameter set for each ensemble |
**cost**\\ | **cost**\\ | ||
Line 22: | Line 22: | ||
**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**\\ | ||
Line 34: | Line 34: | ||
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 |
- | # eigenvalue, eigenvector | + | # |
- | # 332402.6 | + | # eigenvectors; |
- | # 1883620.4 | + | # 0.83406 |
- | #------------------------------------------------------ | + | # -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 |
output/ensemblefile.txt · Last modified: 2019/10/08 19:15 by slongbottom