[CP2K-user] [CP2K:13385] Re: Getting cp2k to work with ASE

Hasan Al-Mahayni hasanal... at gmail.com
Tue May 26 05:08:23 UTC 2020


Firstly, thank you for taking the time to help me! I have been trying to
run the cp2k example that you showed me actually, but I can't seem to find
that path "path/to/cp2k_shell.popt"; is it the cp2k.py file that is in

On Tue, May 26, 2020 at 1:03 AM Maxime Van den Bossche <
maxime.cp.... at gmail.com> wrote:

> 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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