[CP2K-user] [CP2K:13397] Re: Getting cp2k to work with ASE

[Hasan Al-Mahayni]

Hi again,

So the path seems to be this

/cvmfs/
soft.computecanada.ca/easybuild/modules/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1.lua
:

So i did this command, then i ran the python commands

export ASE_CP2K_COMMAND="mpirun -np 2 /cvmfs/
soft.computecanada.ca/easybuild/modules/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1.lua
"

And it gave me the same error, so i did this:

export ASE_CP2K_COMMAND="mpirun -np 2 -mca btl ^openib /cvmfs/
soft.computecanada.ca/easybuild/modules/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1.lua
"

And then the python commands, gives me the same error "Assertion error"...




On Tue, May 26, 2020 at 5:16 AM Maxime Van den Bossche <
maxime.cp.... at gmail.com> wrote:

> @Hasan: you need to replace "/path/to/cp2k_shell.popt" with the actual path
> to the cp2k_shell.popt executable on your (remote) machine. That path
> depends
> on how CP2K was installed. If you compiled CP2K yourself, just look in the
> "exe"
> directory of your main CP2K folder, as described here:
> https://www.cp2k.org/howto:compile
> If you didn't compile CP2K yourself, ask your system administrator.
>
> @Yuvam: ASE just provides a Python framework/interface; if you want GPU
> acceleration in CP2K you first need to compile with CUDA support:
> https://www.cp2k.org/howto:compile_with_cuda
> For GPU/CUDA-specific questions, however, better start a separate thread.
>
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