Frequently Asked Questions#

I am using a KIM model, but it fails. What should I do?#

What does “error * * Simulator supplied GetNeighborList() routine returned error” in kim.log mean?#

Probably you use parameters related to cutoff distance (e.g. cutoff and rhocutoff) 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 parameters.

I am using mpirun (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 and see each minimization step executed twice, you may forget to install mpi4py. See Run in parallel mode for more one how to run in parallel.