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{chem,numlib}[GCC/11.3.0,gompi/2022a] GAMESS-US v20230930-R2 and v20220930-R2, OpenBLAS v0.3.20 w/ int8 #19310

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{chem,numlib}[GCC/11.3.0,gompi/2022a] GAMESS-US v20230930-R2 and v20220930-R2, OpenBLAS v0.3.20 w/ int8 #19310

merged 15 commits into from
May 10, 2024

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@lexming lexming commented Nov 24, 2023 •
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(created using eb --new-pr)

Build with GNU compilers and OpenBLAS. Uses mpi as comm target with OpenMPI for parallelism.

@lexming lexming added the update label Nov 24, 2023
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@lexming lexming changed the title {chem}[gompi/2022a] GAMESS-US v20220930-R2 {chem,numlib}[GCC/11.3.0,gompi/2022a] GAMESS-US v20220930-R2, OpenBLAS v0.3.20 w/ int8 Dec 14, 2023
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@lexming lexming mentioned this pull request Dec 18, 2023
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@lexming lexming changed the title {chem,numlib}[GCC/11.3.0,gompi/2022a] GAMESS-US v20220930-R2, OpenBLAS v0.3.20 w/ int8 {chem,numlib}[GCC/11.3.0,gompi/2022a] GAMESS-US v20230630-R2 and v20220930-R2, OpenBLAS v0.3.20 w/ int8 Dec 18, 2023
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lexming commented Dec 18, 2023

Test report by @lexming
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3047
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
node315.hydra.os - Linux Rocky Linux 8.8, x86_64, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/lexming/ffd29e326d04903409f4729a9c3db291 for a full test report.

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lexming commented Dec 18, 2023

Test report by @lexming
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3047
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
node201.hydra.os - Linux Rocky Linux 8.8, x86_64, Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz (broadwell), Python 3.6.8
See https://gist.github.com/lexming/c6857c5c6dab475c8aa30d2a87828dd3 for a full test report.

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There are a few issues with the versioning. There are only the versions GAMESS VERSION = 30 JUN 2023 (R1) and GAMESS VERSION = 30 SEP 2023 (R2). I also think you mixed up the original tarballs. I happen to have gamess-30062023-R1.tar.gz with sha256sum of b52fc872669a14f0f12fc17ae50d313a046c778fc25d3307720745f91e6f397c and gamess-30092023-R2.tar.gz with sha256sum 2b7cf4af17fb2eab5bf3609bf820437728cd36d87f44857dce25bafa9e9622ad.
Could you please double check what you have? You can find the correct version of the tarball you were using in the gamess/source directory like this:

grep "GAMESS VERSION" *
ecp.src:C        -----  GAMESS VERSION OCTOBER 1989.                     -----
fmolib.src: 9000 format(1x,'GAMESS VERSION')
gamess.src:C     ----- PRINT THE GAMESS VERSION BANNER -----
gamess.src:     *     10X,1H*,10X,'GAMESS VERSION = 30 JUN 2023 (R1)',

Or you simply look at the gamess.src file of course.
Either way, please correct that so I could do the testing and upload a test report.
On that note: I had problem with the OpenBLAS-i8 build as quite some LAPACK tests failed on my laptop (11th Gen Intel(R) Core(TM) i7-1185G7 @ 3.00GHz), more than the allowed ones. I will test on a few other machines to see if that is my CPU or a different issue.

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As mentioned, I tested OpenBLAS on a few machines: my laptop, our AMD Zen2 and the Intel Platinum 8358 we have. Only in case of the Intel Platinum 8358 all tests passed within the required limits. The test reports, and the log-files of the failed jobs, can be found here. Happy to test more if required.
I remember about beginning this year I was looking into an OpenBLAS-i8 installation as well but I was running into issues, so I ditched that in favour of MKL for the GAMESS-US EasyConfigs I done, again some time ago.

@lexming lexming changed the title {chem,numlib}[GCC/11.3.0,gompi/2022a] GAMESS-US v20230630-R2 and v20220930-R2, OpenBLAS v0.3.20 w/ int8 {chem,numlib}[GCC/11.3.0,gompi/2022a] GAMESS-US v20230930-R2 and v20220930-R2, OpenBLAS v0.3.20 w/ int8 Dec 20, 2023
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lexming commented Dec 20, 2023

@sassy-crick sorry for the confusion, there was a typo in the version string of v20230930-R2. Fixed in c5fe35b

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@lexming Sorry for my confusion as well. I did not realise that one was from 2022.

What would be more interesting is to see why the OpenBLAS installation is failing on the AMD Rome chip. I know that for my laptop I got some issues with that due to the CPU detection.

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lexming commented Dec 21, 2023

Test report by @lexming
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3047
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
node302.hydra.os - Linux Rocky Linux 8.8, x86_64, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/lexming/8c6a821732dccd3c4d42198fc8bb53f0 for a full test report.

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lexming commented Dec 21, 2023

Test report by @lexming
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3047
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
node200.hydra.os - Linux Rocky Linux 8.8, x86_64, Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz (broadwell), Python 3.6.8
See https://gist.github.com/lexming/2b1e1250f16afd92628bbe8ba6303446 for a full test report.

@lexming lexming mentioned this pull request Dec 21, 2023
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conver comment to download_instructions in GAMESS-US-20220930-R2-gomp…
20a852f 
…i-2022a.eb and GAMESS-US-20230930-R2-gompi-2022a.eb
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lexming commented Feb 3, 2024

Test report by @lexming
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3047
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
node200.hydra.os - Linux Rocky Linux 8.8, x86_64, Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz (broadwell), Python 3.6.8
See https://gist.github.com/lexming/874130d170461b41e8b41c1b59fbaac4 for a full test report.

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lexming commented Feb 3, 2024

Test report by @lexming
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3047
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
node300.hydra.os - Linux Rocky Linux 8.8, x86_64, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/lexming/75ca45d6cbf3a9ffd09e419730e1f6ef for a full test report.

@sassy-crick sassy-crick mentioned this pull request Feb 5, 2024
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lexming commented May 8, 2024

Test report by @lexming
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3047
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
node300.hydra.os - Linux Rocky Linux 8.9, x86_64, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/lexming/c032347d28d6822cd968f30bee77b606 for a full test report.

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Test report by @branfosj
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3047
SUCCESS
Build succeeded for 2 out of 2 (2 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/963a62ce1c2073ef4502734a068e8b69 for a full test report.

@branfosj branfosj added this to the release after 4.9.1 milestone May 10, 2024
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Going in, thanks @lexming!

@branfosj branfosj merged commit 01970c5 into easybuilders:develop May 10, 2024
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@lexming lexming deleted the 20231124102030_new_pr_GAMESS-US20220930R2 branch May 10, 2024 12:42
@lexming lexming mentioned this pull request May 10, 2024
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