Rst-wham: Difference between revisions
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The first line of the output file contains echoes command line. The next line or two contain comments describing the periodicity used and the number of simulation windows present. While the calculation is running, it will print out lines that look like the following: | The first line of the output file contains echoes command line. The next line or two contain comments describing the periodicity used and the number of simulation windows present. While the calculation is running, it will print out lines that look like the following: | ||
#Iteration 10: 0.106019 | |||
#Iteration 20: 0.062269 | #Iteration 20: 0.062269 | ||
#Iteration 30: 0.039890 | #Iteration 30: 0.039890 | ||
#Iteration 40: 0.027003 | #Iteration 40: 0.027003 | ||
This specifies the current iteration number, and the average change in the F values for the current iteration. This number is not used for deciding when the calculation has converged; rather, the maximum change, as opposed to the average, is used. | This specifies the current iteration number, and the average change in the F values for the current iteration. This number is not used for deciding when the calculation has converged; rather, the maximum change, as opposed to the average, is used. | ||