Problems using CP2K interfaced with ASE

[Lucas Bandeira]

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

[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

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