[CP2K-user] [CP2K:13355] Re: Getting cp2k to work with ASE

[Maxime Van den Bossche]

OK, let's take it from the beginning -- after logging in to your remote 
machine
(which needs to have ASE and CP2K installed), please try the example
shown on https://www.cp2k.org/tools:ase, substituting the 
/path/to/cp2k_shell.popt
with the actual path to that executable on your machine:

export ASE_CP2K_COMMAND="mpirun -np 2 /path/to/cp2k_shell.popt"
python

>>> from ase.calculators.cp2k import CP2K>>> from ase.build import molecule>>> calc = CP2K()>>> atoms = molecule('H2O', calculator=calc)>>> atoms.center(vacuum=2.0)>>> print(atoms.get_potential_energy())


If this raises an AssertionError like the one you got earlier, then try to 
exclude that openib component in OpenMPI:

export ASE_CP2K_COMMAND="mpirun -np 2 -mca btl ^openib 
/path/to/cp2k_shell.popt"

and try the python commands again.
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