[CP2K-user] [CP2K:13403] Re: Getting cp2k to work with ASE

[Maxime Van den Bossche]

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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