[CP2K-user] [CP2K:13742] Problems using CP2K interfaced with ASE

Hasan Al-Mahayni hasanal... at gmail.com
Tue Aug 11 16:16:10 UTC 2020

Hello Lucas,

I had the same problem, you need to include these lines, especially the red
line :

module load cp2k/4.1 python/3.7
export ASE_CP2K_COMMAND='srun  /cvmfs/
python run.py > Results

To get the path, you can do "module show cp2k/4.1", then go to the
directory that is shown after "PATH" and find cp2k_shell.popt.

Hope it helps,
Hasan Al-Mahayni

On Sat, Aug 8, 2020 at 8:20 PM Lucas Bandeira <bandeir... at gmail.com>

> Dear CP2K community,
> I am starting performing calculations of water adsorption on an Au surface
> using CP2K interfaced with ASE.
> In my first attempt, I receive an error message that starts with "/bin/sh:
> cp2k_shell: command not found cp2k_shell". But I am quite sure that the
> path provided in the .sh file is right. I'm attaching the whole message in
> this email, as well as the .py file I'm using, the .sh for running the
> calculations and the CP2K input file.
> Could somebody help me to solve this problem?
> Yours faithfully,
> Lucas Bandeira
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