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CP2K 2024.1 (GH200) #95

Merged
merged 12 commits into from
May 29, 2024
Merged

CP2K 2024.1 (GH200) #95

merged 12 commits into from
May 29, 2024

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RMeli
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@RMeli RMeli commented May 15, 2024

With input from @abussy.

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RMeli commented May 15, 2024

The manual build from source described in the documentation requires eth-cscs/alps-cluster-config#6.

@RMeli RMeli requested a review from bcumming May 15, 2024 15:59
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RMeli commented May 16, 2024

costa and cosma needed to be patched in order to build CP2K from the develop view: with MPI_CXX_COMPILER set by these libraries, CMake's FindMPI hangs.

@RMeli RMeli mentioned this pull request May 22, 2024
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RMeli commented May 24, 2024

cscs-ci run alps;system=santis;uarch=gh200;uenv=cp2k:2024.1

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RMeli commented May 27, 2024

cscs-ci run alps;system=santis;uarch=gh200;uenv=cp2k:2024.1

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RMeli commented May 27, 2024

cscs-ci run alps;system=todi;uarch=gh200;uenv=cp2k:2024.1

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RMeli commented May 28, 2024

Tested with @abussy, and we agree it's ready to deploy on todi.

@bcumming bcumming merged commit 999435a into eth-cscs:main May 29, 2024
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@RMeli RMeli deleted the cp2k-gh200-2024.1 branch May 29, 2024 08:18
bcumming pushed a commit that referenced this pull request Jun 4, 2024
A patch was added in #95 for `COSTA` and `COSMA`, but it was only applied to `COSMA`. This prevented to build with `-DCP2K_USE_COSMA=ON` from an view. This PR actually applies the provided patch.

This issue was likely not spotted because of a typo in the CMake command I used, fixed in #106.

The patches have been contributed upstream:
* eth-cscs/COSMA#144
* eth-cscs/COSTA#22
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