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set CUDA target architecture(s) for GROMACS based on cuda_cc_semicolon_sep template value #2655

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Merged
boegel merged 6 commits into from
Feb 9, 2022
Merged

set CUDA target architecture(s) for GROMACS based on cuda_cc_semicolon_sep template value #2655

boegel merged 6 commits into from
Feb 9, 2022

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@jhmeinke jhmeinke commented Jan 18, 2022

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@SebastianAchilles SebastianAchilles added this to the release after 4.5.2 milestone Jan 18, 2022
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SebastianAchilles commented Jan 18, 2022

Test report by @SebastianAchilles

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2019.3-fosscuda-2019b.eb
  • SUCCESS GROMACS-2020.3-fosscuda-2019b.eb
  • SUCCESS GROMACS-2020.5-fosscuda-2020a-Python-3.8.2.eb
  • SUCCESS GROMACS-2021-fosscuda-2020b.eb

Build succeeded for 4 out of 4 (4 easyconfigs in total)
cnx2 - Linux rocky linux 8.4, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/9e041f92541c0ac44ad78db7b2448f4a for a full test report.

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SebastianAchilles commented Jan 19, 2022

Test report by @SebastianAchilles

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2018.1-foss-2018b-PLUMED.eb
  • SUCCESS GROMACS-2018.2-foss-2018b.eb
  • SUCCESS GROMACS-2018.3-foss-2018b.eb
  • SUCCESS GROMACS-2018.4-foss-2018b-PLUMED-2.5.0.eb
  • SUCCESS GROMACS-2019.3-foss-2019a.eb
  • SUCCESS GROMACS-2019.3-foss-2019b.eb
  • SUCCESS GROMACS-2019.3-fosscuda-2019b.eb
  • SUCCESS GROMACS-2019.4-foss-2019b.eb
  • SUCCESS GROMACS-2019-foss-2018b.eb
  • FAIL (build issue) GROMACS-2020.1-foss-2020a-Python-3.8.2.eb (partial log available at https://gist.github.com/b7b9f00eaca7b634ebe07b9bf27f4e26)
  • SUCCESS GROMACS-2020.3-fosscuda-2019b.eb
  • SUCCESS GROMACS-2020.4-foss-2020a-Python-3.8.2.eb
  • SUCCESS GROMACS-2020.5-fosscuda-2020a-Python-3.8.2.eb
  • SUCCESS GROMACS-2020-foss-2019b.eb
  • SUCCESS GROMACS-2021.3-foss-2021a-CUDA-11.3.1.eb
  • SUCCESS GROMACS-2021.3-foss-2021a-CUDA-11.3.1-PLUMED-2.7.2.eb
  • SUCCESS GROMACS-2021.3-foss-2021a.eb
  • SUCCESS GROMACS-2021-foss-2020b.eb
  • SUCCESS GROMACS-2021-fosscuda-2020b.eb

Build succeeded for 18 out of 19 (19 easyconfigs in total)
cnx1 - Linux rocky linux 8.4, x86_64, Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz (haswell), Python 3.6.8
See https://gist.github.com/19b915b93e4597043bb78702e42ce7ba for a full test report.

@boegel boegel changed the title Set CUDA target architecture(s) based on eb template value. set CUDA target architecture(s) for GROMACS based on %(cuda_cc_semicolon_sep) template value Jan 19, 2022
boegel
boegel requested changes Jan 19, 2022
View reviewed changes
@boegel boegel changed the title set CUDA target architecture(s) for GROMACS based on %(cuda_cc_semicolon_sep) template value set CUDA target architecture(s) for GROMACS based on cuda_cc_semicolon_sep template value Jan 19, 2022
jhmeinke
jhmeinke commented Jan 20, 2022
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@jhmeinke jhmeinke requested a review from boegel January 24, 2022 16:56
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boegel commented Feb 8, 2022

Test report by @boegel

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2021.2-fosscuda-2020b.eb
  • SUCCESS GROMACS-2020.3-fosscuda-2019b.eb
  • SUCCESS GROMACS-2021.3-foss-2021a-CUDA-11.3.1-PLUMED-2.7.2.eb
  • SUCCESS GROMACS-2021-foss-2020b.eb

Build succeeded for 4 out of 4 (4 easyconfigs in total)
node3306.joltik.os - Linux CentOS Linux 7.9.2009, x86_64, Intel(R) Xeon(R) Gold 6242 CPU @ 2.80GHz (cascadelake), 1 x NVIDIA Tesla V100-SXM2-32GB, 510.47.03, Python 3.6.8
See https://gist.github.com/d4cb6b9ccc97a7f3d09198c2f27c7764 for a full test report.

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boegel commented Feb 9, 2022

Test report by @boegel

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2021.2-fosscuda-2020b.eb
  • SUCCESS GROMACS-2021.3-foss-2021a-CUDA-11.3.1-PLUMED-2.7.2.eb
  • SUCCESS GROMACS-2021.5-foss-2021b.eb
  • SUCCESS GROMACS-2021.5-foss-2021b-CUDA-11.4.1.eb

Build succeeded for 4 out of 4 (4 easyconfigs in total)
node3901.accelgor.os - Linux RHEL 8.4, x86_64, AMD EPYC 7413 24-Core Processor (zen3), 1 x NVIDIA NVIDIA A100-SXM4-80GB, 510.39.01, Python 3.6.8
See https://gist.github.com/ced9639ed8bc9e10ae3fc59deb001bde for a full test report.

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boegel commented Feb 9, 2022

Looks good, tested extensively, so going in, thanks a lot for the contribution @jhmeinke!

@boegel boegel merged commit 494b5d8 into easybuilders:develop Feb 9, 2022
@jhmeinke jhmeinke deleted the gromacs_cuda branch February 14, 2022 15:36
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