Test report by @branfosj

Overview of tested easyconfigs (in order)

• SUCCESS GlobalArrays-5.7.2-intel-2019b-peigs.eb
• FAIL (build issue) NWChem-7.0.2-intel-2019b-Python-3.7.4.eb (partial log available at https://gist.github.com/branfosj/e635c246bf0d9fd3b15e3871c10f27e8)

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

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.

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).

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.

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.

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.

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.

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.

Going in, thanks @smoors!