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ML FF NWRITE
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Jump to navigationJump to searchML_FF_NWRITE = [integer]
Default: ML_FF_NWRITE = 1
Description: This tag controls part of the output within the machine learning force field method.
This tag specifies the contents of the ML_LOGFILE file.
The following cases are possible:
- ML_FF_NWRITE=1: Only information about the Bayesian errors, spilling factors and root mean square difference between predicted results and training data are output (recommended default).
- ML_FF_NWRITE=2: All the predicted results on energy, forces and stress tensor for a given structure are written out to the ML_LOGFILE file.
A sample output should look like the following:
Direct lattice vectors (Angst) ---------------------------------------------------------------------------------------------------- 4.027100 0.000000 0.000000 0.000000 4.027100 0.000000 0.000000 0.000000 4.027100 ==================================================================================================== Reciprocal lattice vectors (Angst^-1) ---------------------------------------------------------------------------------------------------- 0.248318 0.000000 0.000000 0.000000 0.248318 0.000000 0.000000 0.000000 0.248318 ==================================================================================================== Stress tensor (kB) ---------------------------------------------------------------------------------------------------- 36.727983 5.781764 -1.649887 5.781764 10.634767 17.964392 -1.649887 17.964392 3.425594 ==================================================================================================== Atomic positions (Angst) ---------------------------------------------------------------------------------------------------- 0.001466 3.780772 0.154465 ... ... ... ==================================================================================================== Potential energy (eV) ---------------------------------------------------------------------------------------------------- -23.659119 ==================================================================================================== Atomic forces (eV Angst^-1) ---------------------------------------------------------------------------------------------------- 0.114646 0.599545 -0.130173 ... ... ... ==================================================================================================== Too large estimated error. Sampling is stopped.