[CP2K-user] [CP2K:13406] Re: Getting cp2k to work with ASE

[Hasan Al-Mahayni]

Thank you for your reply,

It finally worked. However if i submit it through a job on my cluster (on
the queue), I get the same assertion error... I will look into that with
the support team I guess.



On Wed, May 27, 2020 at 8:03 AM Maxime Van den Bossche <
maxime.cp.... at gmail.com> wrote:

> Hi Hasan -- that "/cvmfs/....../cp2k/4.1" path is CP2K's "root" directory.
> The CP2K binaries will be in the "bin" subdirectory of that folder.
>
> But after you "module load" this module, you will see that this
> "....../bin"
> directory will have been added to your $PATH, and so you can just set:
>
> export ASE_CP2K_COMMAND="mpirun -np 2 -mca btl ^openib cp2k_shell.popt"
>
> (assuming that there is indeed a "cp2k_shell.popt" executable
> in that "/cvmfs/....../cp2k/4.1/bin" folder)
>
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