[CP2K-GPU] GPU acceleration of cp2k

[Yuvam Bhateja]

Hey,

I wish to accelerate my cp2k calculation using GPU as my system is quite big.

I have two options- 

Either to use free GPU offered by Google colab notebook which uses python.

Or I can run it on my laptop with GPU which has Windows and other OS cannot be installed on it for some reason.

Can anyone help me with this?

Regards

Yuvam Bhateja

India

[Fabian Ducry]

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

[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

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[Fabian Ducry]

You can compile cp2k on your local machine (https://www.cp2k.org/howto:compile_with_cuda). Then you need to find a way to upload the executable and libraries to the colab VM. There is no one-click-solution for that, I'm afraid.

Fabian

[Yuvam Bhateja]

Thank you for the advice sir

So, if I upload it, can I incorporate it with ase and python ase-cp2k commands?

On Tue, 26 May 2020, 1:23 pm Fabian Ducry, <fabia...@gmail.com> wrote:

You can compile cp2k on your local machine (https://www.cp2k.org/howto:compile_with_cuda). Then you need to find a way to upload the executable and libraries to the colab VM. There is no one-click-solution for that, I'm afraid.

Fabian

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[Fabian Ducry]

If it's compiled correctly for the target hardware, it should work. But you just have to try it...

[Yuvam Bhateja]

Thank you for the help sir.

I want to ask one more question.

Is there a way install cuda enabled cp2k on windows system?

On Tue, 26 May 2020, 1:40 pm Fabian Ducry, <fabia...@gmail.com> wrote:

If it's compiled correctly for the target hardware, it should work. But you just have to try it...

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[Fabian Ducry]

I would not recommend compiling on Windows if you target an Ubuntu VM on google colab. I doubt that this will work.

[Yuvam Bhateja]

I have another option to run cp2k with gpu acceleration actually.

I can use my windows system with dedicated cuda supported GPU to run cp2k. But again the problem is it has windows and no other OS can be installed for some reason.

Can you please assist me regarding installing cuda compiled cp2k on windows?

On Tue, 26 May 2020, 1:54 pm Fabian Ducry, <fabia...@gmail.com> wrote:

I would not recommend compiling on Windows if you target an Ubuntu VM on google colab. I doubt that this will work.

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[Fabian Ducry]

To compile cp2k on Windows see here: https://www.cp2k.org/howto:compile_on_windows_with_cygwin

To add cuda support you need the cudatoolkit and visual studio.