[CP2K-user] [CP2K:13355] Re: Getting cp2k to work with ASE

[Hasan Al-Mahayni]

Dear Maxime,

Thank you for your answer. I am really new to this.  The line of code you
sent me; should it be written in the submission file or the ASE python
code? Also, yes, I do use OpenMPI.

Thanks,

Hasan.

On Fri, May 22, 2020 at 5:35 AM Maxime Van den Bossche <
maxime.cp.... at gmail.com> wrote:

> Dear Hasan,
>
> Are you using OpenMPI? If so, you may try the "-mca btl ^openib" option,
> i.e.:
>
> mpirun -np 2 -mca btl ^openib cp2k_shell.popt
>
> That's something I need to do get the ASE interface to work. It might also
> be prudent to first
> check that it works via a regular session on your remote machine, before
> trying via SSH.
>
> Best,
> Maxime
>
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