LAMMPS-MACE compute error

[Felixrccs]

I tried to run a lammps script with:

compute vec_pe all pe/atom

And without error the simulation breaks. However if I comment the command out it works again.
As far as I know MACE should be able to provide atomic energies.

[wcwitt]

Hm, I don't think anyone has tried this from LAMMPS yet so I'm not too surprised it's broken. I agree it should be possible in principle. I'll try to fix it this week.

[wcwitt]

I've tried this and, without Kokkos, it seems to work (I think). With Kokkos, LAMMPS exits with "ERROR: mace/kokkos eflag_atom and/or vflag_atom not implemented." You say it breaks without error for you - would you mind double checking?

[wcwitt]

Hi @Felixrccs, I'm catching up on LAMMPS things and wondering if this is still an issue for you?

[Felixrccs]

I tried it with kokkos back than and found a surround for my application. I can test a little bit around if it sill brakes and in which cases it breaks, but could be a kokkos issue.