update custom easyblock for CP2K >= v2024#3433
update custom easyblock for CP2K >= v2024#3433beeebiii wants to merge 5 commits intoeasybuilders:developfrom
Conversation
boegel
changed the title
gkaf89
left a comment
gkaf89
left a comment
There was a problem hiding this comment.
Modification relevant, fix CUDA builds. Tested with CP2K 2024.3 with and without CUDA (12.1.1 with gpuver=V100).
| if cp2k_version >= LooseVersion('2024'): | ||
| options['DFLAGS'] += ' -D__OFFLOAD_CUDA -D__DBCSR_ACC ' | ||
| options['LIBS'] += ' -lcufft -lcudart -lnvrtc -lcuda -lcublas' | ||
| options['OFFLOAD_CC'] = 'nvcc' |
There was a problem hiding this comment.
The OFFLOAD_CC variable is used in the makefile of CP2K to build files with OpenACC offloading, even in versions older than 2024. For instance 2023.1 fails to build with CUDA support with the old easyblock.
Maybe enable the modification for some versions earlier than 2024 if they are still relevant?
There was a problem hiding this comment.
Yeah it can surely be modified, but i have not tested them with old versions, when i test them will definitely modify if required. Thanks!!
|
Tested it on two of the clusters with (gpuver=A100 and gpuver=H100) worked without any issues. |
|
@boegelbot please test @ jsc-zen3 EB_ARGS="CP2K-2023.1-foss-2023a.eb" |
|
@pavelToman: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de PR test command '
Test results coming soon (I hope)... Details- notification for comment with ID 3179512569 processed Message to humans: this is just bookkeeping information for me, |
|
Test report by @boegelbot Overview of tested easyconfigs (in order)
Build succeeded for 0 out of 1 (1 easyconfigs in total) |
|
@boegelbot please test @ jsc-zen3 EB_ARGS="CP2K-2023.1-foss-2023a.eb" |
|
@pavelToman: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de PR test command '
Test results coming soon (I hope)... Details- notification for comment with ID 3184071272 processed Message to humans: this is just bookkeeping information for me, |
|
Test report by @boegelbot Overview of tested easyconfigs (in order)
Build succeeded for 0 out of 1 (1 easyconfigs in total) |
It never populates INCS with LIBXSMM for CP2K 2023.x -> failed on build |
|
This PR is replaced by: |
5 participants
Hi, as discussed in Slack, and being based in in these three PRs:
easybuilders/easybuild-easyconfigs#17718
#2349
#2918
I have written easyblock for CP2K, during the compilation of **CP2K-2024.2-foss-2023a-CUDA-12.2.0.eb **. Almost all the tests pass except for around 50 tests of total 4000 tests fail.