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make various fixes and enhancements to NWChem easyblock #3049

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merged 6 commits into from
Dec 16, 2023

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smoors
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@smoors smoors commented Dec 8, 2023

(created using eb --new-pr)

changes:

  • use MPI launcher for test_cases: nwchem fails in our cluster without mpirun or srun
  • copy examples to installdir so test_cases_step can be executed without reinstalling (with eb --skip --rebuild)
  • remove cleanup step (no longer needed as examples are copied to installdir)
  • replace shutil.x functions with EB filetools functions

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branfosj commented Dec 9, 2023

Test report by @branfosj

Overview of tested easyconfigs (in order)

Build succeeded for 1 out of 2 (1 easyconfigs in total)
bear-pg0211u03a.bear.cluster - Linux RHEL 8.6, x86_64, Intel(R) Xeon(R) Gold 6248 CPU @ 2.50GHz (cascadelake), Python 3.6.8
See https://gist.github.com/branfosj/839dd83015218ac9dbcb0c41f47358d5 for a full test report.

forrtl: severe (174): SIGSEGV, segmentation fault occurred

this is easybuilders/easybuild-easyconfigs#11762

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I have test reports of

  • NWChem-7.0.2-intel-2021a.eb
  • NWChem-7.0.2-intel-2022a.eb
    that have been running mpirun -n 4 nwhcem band.nw for over 18 hours now. The nodes still show activity.

I'm trying one of those again without this easyblock change to see if this was an existing issue.

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smoors commented Dec 10, 2023

for NWChem-7.0.2-intel-2021a.eb, i'm seeing the same with mpirun -n 4 nwchem band.nw.
reducing the number of MPI ranks of this test to 1 fixes it (takes 7 seconds).

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smoors commented Dec 11, 2023

using 4 ranks still hangs for me on zen2 (already on the first test case), so i've set it to 1 for all test cases.

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smoors commented Dec 13, 2023

Test report by @smoors

Overview of tested easyconfigs (in order)

  • SUCCESS NWChem-7.0.2-intel-2021a.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
node393.hydra.os - Linux Rocky Linux 8.8, x86_64, Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/smoors/cb72e9dd64fd6d08ba149e3d408abd94 for a full test report.

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smoors commented Dec 15, 2023

Test report by @smoors

Overview of tested easyconfigs (in order)

  • SUCCESS NWChem-7.0.2-intel-2022a.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
node400.hydra.os - Linux Rocky Linux 8.8, x86_64, AMD EPYC 7282 16-Core Processor (zen2), Python 3.6.8
See https://gist.github.com/smoors/e4964b0bed3138996d10c733a95df9de for a full test report.

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Test report by @branfosj

Overview of tested easyconfigs (in order)

  • SUCCESS NWChem-7.0.2-intel-2022a.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
bear-pg0105u03a - Linux RHEL 8.6, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz (icelake), Python 3.6.8
See https://gist.github.com/branfosj/657eb7e665b5dc6f68d94734907477cc for a full test report.

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Test report by @branfosj

Overview of tested easyconfigs (in order)

  • SUCCESS NWChem-7.0.2-intel-2021a.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
bear-pg0104u12b.bear.cluster - Linux RHEL 8.6, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz (icelake), Python 3.6.8
See https://gist.github.com/branfosj/0b393626ceb590c85c5d9def8a112271 for a full test report.

@branfosj branfosj added this to the next release (4.9.0?) milestone Dec 16, 2023
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Going in, thanks @smoors!

@branfosj branfosj merged commit 8faa5c7 into easybuilders:develop Dec 16, 2023
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@boegel boegel changed the title fix+enhance NWChem easyblock make various fixes and enhancements to NWChem easyblock Dec 20, 2023
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