ML_LERR
ML_LERR = [logical]
Default: ML_LERR = .TRUE.
| Warning: This tag is deprecated and is replaced by ML_IERR. |
Description: Decides whether the Bayesian error estimates are calculated and written out or not.
The Bayesian error estimation is always required for training (ML_ISTART=0,1,3) but may be omitted for prediction runs, e.g., MD simulations with ML_ISTART=2. In this case, setting ML_LERR=.FALSE. can significantly speed up the run because the error estimation is comparable in computational cost to the actual prediction.
| Warning: Combine ML_LERR=.FALSE. only with ML_ISTART=2! Any other choice, e.g., ML_ISTART=1 with NSW=0 and ML_IALGO_LINREG=3, is untested and has no computational advantage. |