[CP2K-user] [CP2K:13388] Re: [CP2K-GPU] GPU acceleration of cp2k

[Yuvam Bhateja]

Sir,
Thank you for your reply.
I want to accelerate my cp2k calculation using gpu since my atomic system
is quite big.
As google colab provides free GPU I wish to use that. You mentioned in code
the mpi which is for cpu parallel computing. Is there any way to compile it
using cuda which is for gpu parallelization.

Regards
Yuvam Bhateja

On Tue, 26 May 2020, 12:40 pm Fabian Ducry, <fabia... at gmail.com> wrote:

> Dear Yuvam,
>
> I am not sure what your question is, what do you need help with?
>
> To run cp2k in colab you can use something like this to install the tool:
>
> %%bash
>
> # Execute this cell on Ubuntu only
> if grep -e "ID=ubuntu" /etc/os-release ; then \
>    echo 'Continue on Ubuntu' ; \
> else \
>    echo 'Does not look like an Ubuntu box, exiting' ; \
>    exit ; \
> fi
>
> apt update
> apt-get install cp2k
> pip install ase
>
> export ASE_CP2K_COMMAND="mpirun -np 2 cp2k_shell.popt"
>
> an then use the following to run cp2k:
>
> from ase.calculators.cp2k import CP2K
> from ase.build import molecule
> calc = CP2K()
> atoms = molecule('H2O', calculator=calc)
> atoms.center(vacuum=2.0)
> print(atoms.get_potential_energy())
>
> This cannot use GPUs, however. I don't think there is a package with GPU
> support, you would have to compile it yourself.
>
> Fabian
>
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