Frequently Asked Questions#
I am using a KIM model, but it fails. What should I do?#
Check you have the model installed. You can use
$ kim-api-collections-management listto see what KIM models are installed.
kim.logto see what the error is. Note that
kim.logstores all the log info chronologically, so you may want to delete it and run you fitting code to get a fresh one.
Make sure that parameters like
rhocutoffis not used as fitting parameters. See What does “error * * Simulator supplied GetNeighborList() routine returned error” in kim.log mean? for more.
What does “error * * Simulator supplied GetNeighborList() routine returned error” in
Probably you use parameters related to cutoff distance (e.g.
as fitting parameters. KLIFF build neighbor list only once at the beginning, and reuse it
during the optimization process. If the cutoff changes, the neighbor list could be invalid
any more. Typically, in the training of potentials, we treat cutoffs as predefined
hyperparameters and do not optimize them. So simply remove them from your fitting
I am using
mpiexec), but why the output shows it is Running in multiprocessing mode with x processes?#
If you are running something like
mpiexec -np 2 python example_kim_SW_Si.py and see
each minimization step executed twice, you may forget to install
See Run in parallel mode for more one how to run in parallel.