{chem,numlib}[GCC/11.3.0,gompi/2022a] GAMESS-US v20230930-R2 and v20220930-R2, OpenBLAS v0.3.20 w/ int8 by lexming · Pull Request #19310 · easybuilders/easybuild-easyconfigs

lexming · 2023-11-24T09:20:35Z

(created using eb --new-pr)

Depends on refactor GAMESS-US easyblock to directly write install.info easybuild-easyblocks#3047

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

…20220930-R2-gompi-2022a.eb

lexming · 2023-12-18T15:21:38Z

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.

lexming · 2023-12-18T16:06:51Z

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.

sassy-crick · 2023-12-20T10:10:29Z

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.

sassy-crick · 2023-12-20T11:38:53Z

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.

…gompi-2022a.eb

lexming · 2023-12-20T16:58:07Z

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

sassy-crick · 2023-12-20T17:04:49Z

@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.

…S-US-20230930_add_slurm_support_mpi_target.patch

…230930-R2 to 1024

…and v20230930-R2

lexming · 2023-12-21T10:09:20Z

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.

lexming · 2023-12-21T10:10:51Z

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.

…i-2022a.eb and GAMESS-US-20230930-R2-gompi-2022a.eb

lexming · 2024-02-03T17:42:10Z

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.

lexming · 2024-02-03T17:42:21Z

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.

lexming · 2024-05-08T08:31:02Z

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.

branfosj · 2024-05-10T09:40:51Z

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.

…asyconfigs into 20231124102030_new_pr_GAMESS-US20220930R2

branfosj · 2024-05-10T12:42:28Z

Going in, thanks @lexming!

adding easyconfigs: GAMESS-US-20220930-R2-gompi-2022a.eb

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lexming added the update label Nov 24, 2023

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lexming added 2 commits December 14, 2023 12:25

adding easyconfig OpenBLAS-0.3.20-GCC-11.3.0-int8.eb

ed153fe

remove site-specific code from GAMESS-US-20220930-R2-gompi-2022a.eb

2574be2

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 added 4 commits December 18, 2023 11:22

Merge branch 'develop' into 20231124102030_new_pr_GAMESS-US20220930R2

7cc7e52

Merge branch 'develop' into 20231124102030_new_pr_GAMESS-US20220930R2

37374a7

allow OpenBLAS with int8 versionsuffix as dependency

45e2a19

allow higher parallelization and disable hyperthreading in GAMESS-US-…

841219e

…20220930-R2-gompi-2022a.eb

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adding easyconfig GAMESS-US-20230630-R2-gompi-2022a.eb

0b0b90c

lexming mentioned this pull request Dec 18, 2023

{chem,numlib}[GCC/12.3.0,gompi/2023a] GAMESS-US v20230630-R2, OpenBLAS v0.3.23 w/ int8 #19424

Closed

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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boegel reviewed Dec 20, 2023

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Comment thread easybuild/easyconfigs/g/GAMESS-US/GAMESS-US-20220930-R2-gompi-2022a.eb Outdated

Rename GAMESS-US-20230630-R2-gompi-2022a.eb to GAMESS-US-20230930-R2-…

c5fe35b

…gompi-2022a.eb

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

lexming added 2 commits December 20, 2023 18:10

Rename GAMESS-US-20230630_add_slurm_support_mpi_target.patch to GAMES…

5f419b2

…S-US-20230930_add_slurm_support_mpi_target.patch

bump default maximum cpus and nodes in GAMESS-US v20220930-R2 and v20…

cd13912

…230930-R2 to 1024

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show maximum CPUs and nodes in description of GAMESS-US v20220930-R2 …

e929077

…and v20230930-R2

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lexming mentioned this pull request Dec 21, 2023

refactor GAMESS-US easyblock to directly write install.info easybuilders/easybuild-easyblocks#3047

Merged

jfgrimm reviewed Dec 23, 2023

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Comment thread easybuild/easyconfigs/g/GAMESS-US/GAMESS-US-20220930-R2-gompi-2022a.eb Outdated

Comment thread easybuild/easyconfigs/g/GAMESS-US/GAMESS-US-20230930-R2-gompi-2022a.eb Outdated

boegel mentioned this pull request Jan 13, 2024

{chem}[gomkl/2020a,gomkl/2021a] GAMESS-US v20200630-R1, GAMESS-US v20200930-R2, GAMESS-US v20210620-R1, ... #16291

Closed

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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sassy-crick mentioned this pull request Feb 5, 2024

Potential issue with MKL spotted in GAMESS-US builds #19791

Closed

lexming added 2 commits May 10, 2024 12:34

Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…

cdba29b

…asyconfigs into 20231124102030_new_pr_GAMESS-US20220930R2

fix code style in GAMESS-US-20230930-R2-gompi-2022a.eb

bb1608f

branfosj approved these changes May 10, 2024

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branfosj added this to the release after 4.9.1 milestone May 10, 2024

branfosj merged commit 01970c5 into easybuilders:develop May 10, 2024

lexming deleted the 20231124102030_new_pr_GAMESS-US20220930R2 branch May 10, 2024 12:42

lexming mentioned this pull request May 10, 2024

{chem}[intel-compilers/2022.1.0] GAMESS-US v20230930-R2 #19452

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