CP2K 2024.1 (MC)

[RMeli]

Add Spack stack for CP2K 2024.1 (including AMD GPUs).

The 2024.1 version of CP2K officially incorporates DLA-Future. Adding yet another environment for cp2k+dlaf resulted in clashes with module names that are not easy to fix (same spec, different hash). Therefore, I took a different approach: CP2K is built with ScaLAPACK, ELPA, and DLA-Future support and it is up to the user to select the PREFERRED_DIAG_LIBRARY in their input files (ELPA is the default, we will hopefully change it to DLAF in the future).

Unfortunately, because 2024.1 is a recent release, the Spack stack requires again develop: True.

I removed the 2023 Spack stack because it had custom packages (in repo/), and was written differently. It can be re-created modelled on the 2024.1 stack if user request it.

--

Only mc is deployed. a100 and mi200 are added, but not deployed.

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=clariden;uarch=a100;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=clariden;uarch=mi200;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=clariden;uarch=a100;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=clariden;uarch=a100;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=clariden;uarch=mi200;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=clariden;uarch=mi200;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=clariden;uarch=mi200;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

eiger-zen2 build fails with

==> Error: ChecksumError: sha256 checksum failed for /tmp/bcumming/spack-stage/spack-stage-cray-mpich-8.1.27-23wrjl5ogli6q2efoejronjdluzvp4x4/cray-mpich-8.1.27.tar.gz
    Expected c555f180cbe7272acd76e3e55cd9150c2b20b8ec263228f64fe2b682eec1c612 but got c7f2f5366aba9ff9781084a430b5b9462427ee8120069ff530d1965065ef220b. File size = 36840937 bytes. Contents = b'\x1f\x8b\x08\x00\x00\x00\x00\x00\x00\x03\xec;\x0b\x90\x14\xc7...\xd0\x08\x8d\xf0?\x15\xfe\x1bn[O\xd3\x00h\xa6\x05'

[RMeli]

cscs-ci run alps;system=clariden;uarch=a100;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

The build failure #67 (comment) is related to eth-cscs/stackinator#158.

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=clariden;uarch=a100;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=clariden;uarch=mi200;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=clariden;uarch=mi200;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=clariden;uarch=a100;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

cscs-ci run alps;system=eiger;uarch=zen2;uenv=cp2k:2024.1

[RMeli]

Closing as old/stale. I'll re-open with an up-to-date stack if needed.