The official docker build doesn't take cross nodes mpi run into account. The following lib is missing in the image:<div><br /></div><div>apt-get install -qq --no-install-recommends \<br />    libmunge-dev \<br />    libucx-dev libucx0 ucx-utils \<br />    libibverbs1 libibverbs-dev \<br />    librdmacm1 librdmacm-dev \<br />    rdma-core libmlx5-1<br /></div><div><br /></div><div>Note that it may not be the same for different cluster, you may just take it as a reference.</div><div><br /></div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, April 6, 2023 at 4:30:38 PM UTC+8 Ansgar Esztermann-Kirchner wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">On Wed, Apr 05, 2023 at 04:35:00PM +0000, Krack Matthias wrote:
<br>> Hi
<br>> 
<br>> I have just checked in a README file<<a href="https://github.com/mkrack/cp2k/blob/master/tools/apptainer/README.md" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/mkrack/cp2k/blob/master/tools/apptainer/README.md&source=gmail&ust=1747898583770000&usg=AOvVaw2VAfLTUTrL9eZUPBk7w8Fd">https://github.com/mkrack/cp2k/blob/master/tools/apptainer/README.md</a>> for CP2K & Apptainer which might give some hints.
<br>
<br>Thanks, I will check that document.
<br>
<br>Best,
<br>
<br>A.
<br>
<br>-- 
<br>Ansgar Esztermann
<br>Sysadmin Dep. Theoretical and Computational Biophysics
<br><a href="https://www.mpinat.mpg.de/person/11315/3883774" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.mpinat.mpg.de/person/11315/3883774&source=gmail&ust=1747898583770000&usg=AOvVaw0edXcQ_FFlg5bxbrrXgNc_">https://www.mpinat.mpg.de/person/11315/3883774</a>
<br></blockquote></div>

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