Anders Johansson

Hi, Your final error comes from a change in the LAMMPS neighbor API that we haven't incorporated yet. For the time being, you can use a slightly older version, e.g....

Hi Martin, This is puzzling. So with the same executable, it works with one potential file, but not the other? What command do you use to run LAMMPS?

That command looks good. Do you happen to have your input structure as well? Does it have any weird features like isolated atoms? Note that we are in the process...

I see now that your output contains ``` FLARE will use up to 90.00 GB of device memory, controlled by MAXMEM environment variable ``` which indicates that you've set the...

@mhsiron Have you tried running it with Kokkos in either Serial or OpenMP mode? Also: Your 7 Å potential link has expired, so I'm not able to download it.

Hi @mhsiron , Sorry that I didn't get around to following up on this. 1) Yes, you can compile it with either `-DKokkos_ENABLE_OPENMP=ON` (for OpenMP) or nothing (for Serial), then...

Hi @mhsiron , Thank you for investigating further! I finally got around to running this on my own setup, and it does indeed produce `nan` (both energies and forces) for...

Hm, it appears that when the cutoff (and thus the number of neighbors) grows too large, CUDA simply doesn't launch the radial and spherical harmonics basis calculation, giving no warning...

Hi Steven,It looks like you haven't done the patching step (or something went wrong in the middle of it), and the NequIP pair style hasn't been added to lammps correctly.Try...

Hi Victor, I've tried running your `Surface_issue/LAMMPS_surface/Surface_Trained_NVT/lammps.in`, and the atoms are moving for me - with and without Kokkos[*]. This is with the master branch of `flare_pp`.[**] My commands are...