nep.restart

This file enables restarting an optimization run. If the file is present, training will start from the state saved in this file. The file is updated during training every output_interval generations.

The file is written every 100 generations so a run shorter than that produces a nep.txt but no restart file.

The user does not need to understand the contents of this file. One must, however, ensure that the hyperparameters in the nep.in input file related to the descriptor are the same as those used to generate the restart file. nep checks this: the file holds one row per model parameter and no header, so its row count is compared against the number of parameters that nep.in implies, and a difference is an error reporting both numbers.

The difference between the two numbers is a useful hint as to which hyperparameter differs. When a nep.txt is present as well, its header is compared against nep.in keyword by keyword, which identifies the hyperparameter directly; see the nep.in page for what is compared and how mismatches are reported. Remove this file to start a new training run rather than resuming.