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

[Hasan Al-Mahayni]

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/
soft.computecanada.ca/easybuild/software/2017/avx2/MPI/intel2016.4/openmpi2.1/cp2k/4.1/bin/cp2k_shell.popt
'
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>
wrote:

> 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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