[CP2K-user] [CP2K:21491] MPI and Containers

[Weihong Xu (link89)]

The official docker build doesn't take cross nodes mpi run into account. 
The following lib is missing in the image:

apt-get install -qq --no-install-recommends \
    libmunge-dev \
    libucx-dev libucx0 ucx-utils \
    libibverbs1 libibverbs-dev \
    librdmacm1 librdmacm-dev \
    rdma-core libmlx5-1

Note that it may not be the same for different cluster, you may just take 
it as a reference.


On Thursday, April 6, 2023 at 4:30:38 PM UTC+8 Ansgar Esztermann-Kirchner 
wrote:

> On Wed, Apr 05, 2023 at 04:35:00PM +0000, Krack Matthias wrote:
> > Hi
> > 
> > I have just checked in a README file<
> https://github.com/mkrack/cp2k/blob/master/tools/apptainer/README.md> for 
> CP2K & Apptainer which might give some hints.
>
> Thanks, I will check that document.
>
> Best,
>
> A.
>
> -- 
> Ansgar Esztermann
> Sysadmin Dep. Theoretical and Computational Biophysics
> https://www.mpinat.mpg.de/person/11315/3883774
>

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