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Using hippynn via mliap interface on CPU causes it to fail
Using hippynn via mliap causes script to fail:
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Traceback (most recent call last):
File "mliap_unified_couple_kokkos.pyx", line 412, in mliap_unified_couple_kokkos.compute_forces_python_kokkos
File "mliap_unified_couple_kokkos.pyx", line 394, in mliap_unified_couple_kokkos.MLIAPUnifiedInterfaceKokkos.compute_forces
File "/home/bradwu/hippynn/hippynn/interfaces/lammps_interface/mliap_interface.py", line 86, in compute_forces
data.eatoms = atom_energy.numpy().astype(np.double)
AttributeError: attribute 'eatoms' of 'mliap_unified_couple_kokkos.MLIAPDataPy' objects is not writable
ERROR: Running mliappy unified compute_forces failure. (src/KOKKOS/mliap_unified_kokkos.cpp:82)
Last command: run 10000
Which points to this if-else branch: https://github.com/lanl/hippynn/blob/f8ed7390beb8261c8eec75580c683f5121226b30/hippynn/interfaces/lammps_interface/mliap_interface.py#L84-L89
Known fixes (which we are unsure if is correct) is:
- Update line 86 to
eatoms = atom_energy.numpy().astype(np.double)
- Remove the
if return_device=='cpu'
branch.