{2023.06}[foss/2021b] GROMACS v2021.5 #304

laraPPr · 2023-07-10T14:35:52Z

No description provided.

eessi-bot · 2023-07-10T14:35:58Z

Instance eessi-bot-citc-aws is configured to build:

arch x86_64/generic for repo eessi-2021.12
arch x86_64/generic for repo eessi-2023.06-compat
arch x86_64/generic for repo eessi-2023.06-software
arch x86_64/intel/haswell for repo eessi-2021.12
arch x86_64/intel/haswell for repo eessi-2023.06-compat
arch x86_64/intel/haswell for repo eessi-2023.06-software
arch x86_64/intel/skylake_avx512 for repo eessi-2021.12
arch x86_64/intel/skylake_avx512 for repo eessi-2023.06-compat
arch x86_64/intel/skylake_avx512 for repo eessi-2023.06-software
arch x86_64/amd/zen2 for repo eessi-2021.12
arch x86_64/amd/zen2 for repo eessi-2023.06-compat
arch x86_64/amd/zen2 for repo eessi-2023.06-software
arch x86_64/amd/zen3 for repo eessi-2021.12
arch x86_64/amd/zen3 for repo eessi-2023.06-compat
arch x86_64/amd/zen3 for repo eessi-2023.06-software
arch aarch64/generic for repo eessi-2021.12
arch aarch64/generic for repo eessi-2023.06-compat
arch aarch64/generic for repo eessi-2023.06-software
arch aarch64/neoverse_n1 for repo eessi-2021.12
arch aarch64/neoverse_n1 for repo eessi-2023.06-compat
arch aarch64/neoverse_n1 for repo eessi-2023.06-software
arch aarch64/neoverse_v1 for repo eessi-2021.12
arch aarch64/neoverse_v1 for repo eessi-2023.06-compat
arch aarch64/neoverse_v1 for repo eessi-2023.06-software

laraPPr · 2023-07-10T14:37:37Z

bot: build repo:eessi-2023.06-software

eessi-bot · 2023-07-10T14:37:40Z

Updates by the bot instance eessi-bot-citc-aws (click for details)

received bot command build repo:eessi-2023.06-software from laraPPr
- expanded format: build repository:eessi-2023.06-software
handling command build repository:eessi-2023.06-software resulted in:
- submitted job 5793, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)
- submitted job 5794, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)
- submitted job 5795, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)
- submitted job 5796, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)
- submitted job 5797, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)
- submitted job 5798, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)
- submitted job 5799, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)
- submitted job 5800, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)

eessi-bot · 2023-07-10T14:38:10Z

New job on instance eessi-bot-citc-aws for architecture x86_64-generic for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.07/pr_304/5793

date	job status	comment
Jul 10 14:38:09 UTC 2023	submitted	job id `5793` awaits release by job manager
Jul 10 14:39:07 UTC 2023	released	job awaits launch by Slurm scheduler
Jul 10 14:42:25 UTC 2023	running	job `5793` is running
Jul 10 16:09:52 UTC 2023	finished	😢 FAILURE (click triangle for details) Details ✅ job output file `slurm-5793.out` ❌ found message matching `ERROR:` ❌ found message matching `FAILED:` ❌ found message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-x86_64-generic-1689005295.tar.gz` size: 132 MiB (139215158 bytes) entries: 13851 modules under 2023.06/software/linux/x86_64/generic/modules/all `Eigen/3.3.9-GCCcore-11.2.0.lua` `hypothesis/6.14.6-GCCcore-11.2.0.lua` `networkx/2.6.3-foss-2021b.lua` `pybind11/2.7.1-GCCcore-11.2.0.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` `SciPy-bundle/2021.10-foss-2021b.lua` software under 2023.06/software/linux/x86_64/generic/software `Eigen/3.3.9-GCCcore-11.2.0` `hypothesis/6.14.6-GCCcore-11.2.0` `networkx/2.6.3-foss-2021b` `pybind11/2.7.1-GCCcore-11.2.0` `scikit-build/0.11.1-GCCcore-11.2.0` `SciPy-bundle/2021.10-foss-2021b` other under 2023.06/software/linux/x86_64/generic `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`

eessi-bot · 2023-07-10T14:38:12Z

New job on instance eessi-bot-citc-aws for architecture x86_64-intel-haswell for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.07/pr_304/5794

date	job status	comment
Jul 10 14:38:11 UTC 2023	submitted	job id `5794` awaits release by job manager
Jul 10 14:39:04 UTC 2023	released	job awaits launch by Slurm scheduler
Jul 10 14:42:23 UTC 2023	running	job `5794` is running
Jul 10 16:13:58 UTC 2023	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-5794.out` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-x86_64-intel-haswell-1689005568.tar.gz` size: 168 MiB (176592099 bytes) entries: 14622 modules under 2023.06/software/linux/x86_64/intel/haswell/modules/all `Eigen/3.3.9-GCCcore-11.2.0.lua` `GROMACS/2021.5-foss-2021b.lua` `hypothesis/6.14.6-GCCcore-11.2.0.lua` `networkx/2.6.3-foss-2021b.lua` `pybind11/2.7.1-GCCcore-11.2.0.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` `SciPy-bundle/2021.10-foss-2021b.lua` software under 2023.06/software/linux/x86_64/intel/haswell/software `Eigen/3.3.9-GCCcore-11.2.0` `GROMACS/2021.5-foss-2021b` `hypothesis/6.14.6-GCCcore-11.2.0` `networkx/2.6.3-foss-2021b` `pybind11/2.7.1-GCCcore-11.2.0` `scikit-build/0.11.1-GCCcore-11.2.0` `SciPy-bundle/2021.10-foss-2021b` other under 2023.06/software/linux/x86_64/intel/haswell `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`

eessi-bot · 2023-07-10T14:38:14Z

New job on instance eessi-bot-citc-aws for architecture x86_64-intel-skylake_avx512 for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.07/pr_304/5795

date	job status	comment
Jul 10 14:38:13 UTC 2023	submitted	job id `5795` awaits release by job manager
Jul 10 14:39:00 UTC 2023	released	job awaits launch by Slurm scheduler
Jul 10 14:42:20 UTC 2023	running	job `5795` is running
Jul 10 16:04:40 UTC 2023	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-5795.out` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-x86_64-intel-skylake_avx512-1689005005.tar.gz` size: 166 MiB (174665570 bytes) entries: 14622 modules under 2023.06/software/linux/x86_64/intel/skylake_avx512/modules/all `Eigen/3.3.9-GCCcore-11.2.0.lua` `GROMACS/2021.5-foss-2021b.lua` `hypothesis/6.14.6-GCCcore-11.2.0.lua` `networkx/2.6.3-foss-2021b.lua` `pybind11/2.7.1-GCCcore-11.2.0.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` `SciPy-bundle/2021.10-foss-2021b.lua` software under 2023.06/software/linux/x86_64/intel/skylake_avx512/software `Eigen/3.3.9-GCCcore-11.2.0` `GROMACS/2021.5-foss-2021b` `hypothesis/6.14.6-GCCcore-11.2.0` `networkx/2.6.3-foss-2021b` `pybind11/2.7.1-GCCcore-11.2.0` `scikit-build/0.11.1-GCCcore-11.2.0` `SciPy-bundle/2021.10-foss-2021b` other under 2023.06/software/linux/x86_64/intel/skylake_avx512 `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`

eessi-bot · 2023-07-10T14:38:16Z

New job on instance eessi-bot-citc-aws for architecture x86_64-amd-zen2 for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.07/pr_304/5796

date	job status	comment
Jul 10 14:38:15 UTC 2023	submitted	job id `5796` awaits release by job manager
Jul 10 14:38:57 UTC 2023	released	job awaits launch by Slurm scheduler
Jul 10 14:42:18 UTC 2023	running	job `5796` is running
Jul 10 16:04:38 UTC 2023	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-5796.out` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-x86_64-amd-zen2-1689005009.tar.gz` size: 168 MiB (176422430 bytes) entries: 14622 modules under 2023.06/software/linux/x86_64/amd/zen2/modules/all `Eigen/3.3.9-GCCcore-11.2.0.lua` `GROMACS/2021.5-foss-2021b.lua` `hypothesis/6.14.6-GCCcore-11.2.0.lua` `networkx/2.6.3-foss-2021b.lua` `pybind11/2.7.1-GCCcore-11.2.0.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` `SciPy-bundle/2021.10-foss-2021b.lua` software under 2023.06/software/linux/x86_64/amd/zen2/software `Eigen/3.3.9-GCCcore-11.2.0` `GROMACS/2021.5-foss-2021b` `hypothesis/6.14.6-GCCcore-11.2.0` `networkx/2.6.3-foss-2021b` `pybind11/2.7.1-GCCcore-11.2.0` `scikit-build/0.11.1-GCCcore-11.2.0` `SciPy-bundle/2021.10-foss-2021b` other under 2023.06/software/linux/x86_64/amd/zen2 `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`

eessi-bot · 2023-07-10T14:38:18Z

New job on instance eessi-bot-citc-aws for architecture x86_64-amd-zen3 for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.07/pr_304/5797

date	job status	comment
Jul 10 14:38:17 UTC 2023	submitted	job id `5797` awaits release by job manager
Jul 10 14:38:54 UTC 2023	released	job awaits launch by Slurm scheduler
Jul 10 14:42:16 UTC 2023	running	job `5797` is running
Jul 10 15:49:11 UTC 2023	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-5797.out` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-x86_64-amd-zen3-1689004083.tar.gz` size: 168 MiB (176478561 bytes) entries: 14622 modules under 2023.06/software/linux/x86_64/amd/zen3/modules/all `Eigen/3.3.9-GCCcore-11.2.0.lua` `GROMACS/2021.5-foss-2021b.lua` `hypothesis/6.14.6-GCCcore-11.2.0.lua` `networkx/2.6.3-foss-2021b.lua` `pybind11/2.7.1-GCCcore-11.2.0.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` `SciPy-bundle/2021.10-foss-2021b.lua` software under 2023.06/software/linux/x86_64/amd/zen3/software `Eigen/3.3.9-GCCcore-11.2.0` `GROMACS/2021.5-foss-2021b` `hypothesis/6.14.6-GCCcore-11.2.0` `networkx/2.6.3-foss-2021b` `pybind11/2.7.1-GCCcore-11.2.0` `scikit-build/0.11.1-GCCcore-11.2.0` `SciPy-bundle/2021.10-foss-2021b` other under 2023.06/software/linux/x86_64/amd/zen3 `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`

eessi-bot · 2023-07-10T14:38:20Z

New job on instance eessi-bot-citc-aws for architecture aarch64-generic for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.07/pr_304/5798

date	job status	comment
Jul 10 14:38:19 UTC 2023	submitted	job id `5798` awaits release by job manager
Jul 10 14:38:52 UTC 2023	released	job awaits launch by Slurm scheduler
Jul 10 14:42:14 UTC 2023	running	job `5798` is running
Jul 10 16:02:26 UTC 2023	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-5798.out` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-aarch64-generic-1689004828.tar.gz` size: 157 MiB (164741553 bytes) entries: 14622 modules under 2023.06/software/linux/aarch64/generic/modules/all `Eigen/3.3.9-GCCcore-11.2.0.lua` `GROMACS/2021.5-foss-2021b.lua` `hypothesis/6.14.6-GCCcore-11.2.0.lua` `networkx/2.6.3-foss-2021b.lua` `pybind11/2.7.1-GCCcore-11.2.0.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` `SciPy-bundle/2021.10-foss-2021b.lua` software under 2023.06/software/linux/aarch64/generic/software `Eigen/3.3.9-GCCcore-11.2.0` `GROMACS/2021.5-foss-2021b` `hypothesis/6.14.6-GCCcore-11.2.0` `networkx/2.6.3-foss-2021b` `pybind11/2.7.1-GCCcore-11.2.0` `scikit-build/0.11.1-GCCcore-11.2.0` `SciPy-bundle/2021.10-foss-2021b` other under 2023.06/software/linux/aarch64/generic `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`

eessi-bot · 2023-07-10T14:38:22Z

New job on instance eessi-bot-citc-aws for architecture aarch64-neoverse_n1 for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.07/pr_304/5799

date	job status	comment
Jul 10 14:38:21 UTC 2023	submitted	job id `5799` awaits release by job manager
Jul 10 14:38:49 UTC 2023	released	job awaits launch by Slurm scheduler
Jul 10 14:42:11 UTC 2023	running	job `5799` is running
Jul 10 16:03:34 UTC 2023	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-5799.out` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-aarch64-neoverse_n1-1689004952.tar.gz` size: 161 MiB (168866891 bytes) entries: 14622 modules under 2023.06/software/linux/aarch64/neoverse_n1/modules/all `Eigen/3.3.9-GCCcore-11.2.0.lua` `GROMACS/2021.5-foss-2021b.lua` `hypothesis/6.14.6-GCCcore-11.2.0.lua` `networkx/2.6.3-foss-2021b.lua` `pybind11/2.7.1-GCCcore-11.2.0.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` `SciPy-bundle/2021.10-foss-2021b.lua` software under 2023.06/software/linux/aarch64/neoverse_n1/software `Eigen/3.3.9-GCCcore-11.2.0` `GROMACS/2021.5-foss-2021b` `hypothesis/6.14.6-GCCcore-11.2.0` `networkx/2.6.3-foss-2021b` `pybind11/2.7.1-GCCcore-11.2.0` `scikit-build/0.11.1-GCCcore-11.2.0` `SciPy-bundle/2021.10-foss-2021b` other under 2023.06/software/linux/aarch64/neoverse_n1 `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`

eessi-bot · 2023-07-10T14:38:24Z

New job on instance eessi-bot-citc-aws for architecture aarch64-neoverse_v1 for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.07/pr_304/5800

date	job status	comment
Jul 10 14:38:23 UTC 2023	submitted	job id `5800` awaits release by job manager
Jul 10 14:38:47 UTC 2023	released	job awaits launch by Slurm scheduler
Jul 10 14:42:09 UTC 2023	running	job `5800` is running
Jul 10 15:01:49 UTC 2023	finished	😢 FAILURE (click triangle for details) Details ✅ job output file `slurm-5800.out` ❌ found message matching `ERROR:` ❌ found message matching `FAILED:` ❌ found message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-aarch64-neoverse_v1-1689001241.tar.gz` size: 2 MiB (2698354 bytes) entries: 1083 modules under 2023.06/software/linux/aarch64/neoverse_v1/modules/all `Eigen/3.3.9-GCCcore-11.2.0.lua` `hypothesis/6.14.6-GCCcore-11.2.0.lua` `pybind11/2.7.1-GCCcore-11.2.0.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` software under 2023.06/software/linux/aarch64/neoverse_v1/software `Eigen/3.3.9-GCCcore-11.2.0` `hypothesis/6.14.6-GCCcore-11.2.0` `pybind11/2.7.1-GCCcore-11.2.0` `scikit-build/0.11.1-GCCcore-11.2.0` other under 2023.06/software/linux/aarch64/neoverse_v1 `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`

bedroge · 2023-07-11T07:47:05Z

For job 5800, there's a bunch of failing tests:

=========================== short test summary info ============================
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_identity - AssertionError: 
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_ifft[None] - AssertionErr...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_ifft[backward] - Assertio...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_ifft[ortho] - AssertionEr...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_ifft[forward] - Assertion...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_ifft2 - AssertionError: 
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_ifftn - AssertionError: 
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_irfft2 - AssertionError: 
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_irfftn - AssertionError: 
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_all_1d_norm_preserving - ...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_dtypes[float16] - Asserti...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_dtypes[float32] - Asserti...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_dtypes[float64] - Asserti...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_dtypes[float128] - Assert...
FAILED polynomial/tests/test_classes.py::test_bad_conditioned_fit[Polynomial]
FAILED polynomial/tests/test_classes.py::test_bad_conditioned_fit[Legendre]
FAILED polynomial/tests/test_classes.py::test_bad_conditioned_fit[Chebyshev]
FAILED polynomial/tests/test_classes.py::test_bad_conditioned_fit[Laguerre]
FAILED polynomial/tests/test_classes.py::test_bad_conditioned_fit[Hermite] - ...
FAILED polynomial/tests/test_classes.py::test_bad_conditioned_fit[HermiteE]
= 20 failed, 14429 passed, 81 skipped, 1253 deselected, 22 xfailed, 79 warnings in 157.76s (0:02:37) =

laraPPr · 2023-07-12T07:22:16Z

bot: build repo:eessi-2023.06-software arch:x86_64-generic

eessi-bot · 2023-07-12T07:22:19Z

Updates by the bot instance eessi-bot-citc-aws (click for details)

received bot command build repo:eessi-2023.06-software arch:x86_64-generic from laraPPr
- expanded format: build repository:eessi-2023.06-software architecture:x86_64/generic
handling command build repository:eessi-2023.06-software architecture:x86_64/generic resulted in:
- submitted job 5805, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)

eessi-bot · 2023-07-12T07:22:26Z

New job on instance eessi-bot-citc-aws for architecture x86_64-generic for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.07/pr_304/5805

date	job status	comment
Jul 12 07:22:25 UTC 2023	submitted	job id `5805` awaits release by job manager
Jul 12 07:22:36 UTC 2023	released	job awaits launch by Slurm scheduler
Jul 12 07:25:42 UTC 2023	running	job `5805` is running
Jul 12 08:53:42 UTC 2023	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-5805.out` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-x86_64-generic-1689151912.tar.gz` size: 165 MiB (173513930 bytes) entries: 14622 modules under 2023.06/software/linux/x86_64/generic/modules/all `Eigen/3.3.9-GCCcore-11.2.0.lua` `GROMACS/2021.5-foss-2021b.lua` `hypothesis/6.14.6-GCCcore-11.2.0.lua` `networkx/2.6.3-foss-2021b.lua` `pybind11/2.7.1-GCCcore-11.2.0.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` `SciPy-bundle/2021.10-foss-2021b.lua` software under 2023.06/software/linux/x86_64/generic/software `Eigen/3.3.9-GCCcore-11.2.0` `GROMACS/2021.5-foss-2021b` `hypothesis/6.14.6-GCCcore-11.2.0` `networkx/2.6.3-foss-2021b` `pybind11/2.7.1-GCCcore-11.2.0` `scikit-build/0.11.1-GCCcore-11.2.0` `SciPy-bundle/2021.10-foss-2021b` other under 2023.06/software/linux/x86_64/generic `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`

laraPPr · 2023-07-12T09:00:09Z

bot: build repo:eessi-2023.06-software arch:aarch64-neoverse_v1

eessi-bot · 2023-07-12T09:00:12Z

Updates by the bot instance eessi-bot-citc-aws (click for details)

received bot command build repo:eessi-2023.06-software arch:aarch64-neoverse_v1 from laraPPr
- expanded format: build repository:eessi-2023.06-software architecture:aarch64/neoverse_v1
handling command build repository:eessi-2023.06-software architecture:aarch64/neoverse_v1 resulted in:
- submitted job 5806, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)

eessi-bot · 2023-07-12T09:00:20Z

New job on instance eessi-bot-citc-aws for architecture aarch64-neoverse_v1 for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.07/pr_304/5806

date	job status	comment
Jul 12 09:00:18 UTC 2023	submitted	job id `5806` awaits release by job manager
Jul 12 09:00:47 UTC 2023	released	job awaits launch by Slurm scheduler
Jul 12 09:04:49 UTC 2023	running	job `5806` is running
Jul 12 09:22:12 UTC 2023	finished	😢 FAILURE (click triangle for details) Details ✅ job output file `slurm-5806.out` ❌ found message matching `ERROR:` ❌ found message matching `FAILED:` ❌ found message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-aarch64-neoverse_v1-1689153698.tar.gz` size: 2 MiB (2698291 bytes) entries: 1083 modules under 2023.06/software/linux/aarch64/neoverse_v1/modules/all `Eigen/3.3.9-GCCcore-11.2.0.lua` `hypothesis/6.14.6-GCCcore-11.2.0.lua` `pybind11/2.7.1-GCCcore-11.2.0.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` software under 2023.06/software/linux/aarch64/neoverse_v1/software `Eigen/3.3.9-GCCcore-11.2.0` `hypothesis/6.14.6-GCCcore-11.2.0` `pybind11/2.7.1-GCCcore-11.2.0` `scikit-build/0.11.1-GCCcore-11.2.0` other under 2023.06/software/linux/aarch64/neoverse_v1 `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`

laraPPr · 2023-07-12T10:50:25Z

For job 5800, there's a bunch of failing tests:

=========================== short test summary info ============================
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_identity - AssertionError: 
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_ifft[None] - AssertionErr...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_ifft[backward] - Assertio...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_ifft[ortho] - AssertionEr...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_ifft[forward] - Assertion...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_ifft2 - AssertionError: 
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_ifftn - AssertionError: 
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_irfft2 - AssertionError: 
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_irfftn - AssertionError: 
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_all_1d_norm_preserving - ...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_dtypes[float16] - Asserti...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_dtypes[float32] - Asserti...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_dtypes[float64] - Asserti...
FAILED fft/tests/test_pocketfft.py::TestFFT1D::test_dtypes[float128] - Assert...
FAILED polynomial/tests/test_classes.py::test_bad_conditioned_fit[Polynomial]
FAILED polynomial/tests/test_classes.py::test_bad_conditioned_fit[Legendre]
FAILED polynomial/tests/test_classes.py::test_bad_conditioned_fit[Chebyshev]
FAILED polynomial/tests/test_classes.py::test_bad_conditioned_fit[Laguerre]
FAILED polynomial/tests/test_classes.py::test_bad_conditioned_fit[Hermite] - ...
FAILED polynomial/tests/test_classes.py::test_bad_conditioned_fit[HermiteE]
= 20 failed, 14429 passed, 81 skipped, 1253 deselected, 22 xfailed, 79 warnings in 157.76s (0:02:37) =

We've been comming accross test failing when installing on aarch64-neoverse_v1 for toolchain foss/2021b often but for some reason it did not pop up when installing QuantumEspresso #289. And it is not really clear why.

laraPPr · 2023-07-12T13:48:18Z

bot: build repo:eessi-2023.06-software arch:aarch64-neoverse_v1

eessi-bot · 2023-07-12T13:48:21Z

Updates by the bot instance eessi-bot-citc-aws (click for details)

received bot command build repo:eessi-2023.06-software arch:aarch64-neoverse_v1 from laraPPr
- expanded format: build repository:eessi-2023.06-software architecture:aarch64/neoverse_v1
handling command build repository:eessi-2023.06-software architecture:aarch64/neoverse_v1 resulted in:
- submitted job 5807, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)

eessi-bot · 2023-07-12T13:48:28Z

New job on instance eessi-bot-citc-aws for architecture aarch64-neoverse_v1 for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.07/pr_304/5807

date	job status	comment
Jul 12 13:48:27 UTC 2023	submitted	job id `5807` awaits release by job manager
Jul 12 13:48:57 UTC 2023	released	job awaits launch by Slurm scheduler
Jul 12 13:51:59 UTC 2023	running	job `5807` is running
Jul 12 14:09:22 UTC 2023	finished	😢 FAILURE (click triangle for details) Details ✅ job output file `slurm-5807.out` ❌ found message matching `ERROR:` ❌ found message matching `FAILED:` ❌ found message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-aarch64-neoverse_v1-1689170929.tar.gz` size: 2 MiB (2699895 bytes) entries: 1083 modules under 2023.06/software/linux/aarch64/neoverse_v1/modules/all `Eigen/3.3.9-GCCcore-11.2.0.lua` `hypothesis/6.14.6-GCCcore-11.2.0.lua` `pybind11/2.7.1-GCCcore-11.2.0.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` software under 2023.06/software/linux/aarch64/neoverse_v1/software `Eigen/3.3.9-GCCcore-11.2.0` `hypothesis/6.14.6-GCCcore-11.2.0` `pybind11/2.7.1-GCCcore-11.2.0` `scikit-build/0.11.1-GCCcore-11.2.0` other under 2023.06/software/linux/aarch64/neoverse_v1 `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`

laraPPr · 2023-07-13T10:55:03Z

They are all numpy tests that have failed in this list. I've also been going through the log of successful installs of GROMACS in 2023.06 and in those logs I can't find any of these numpy tests.

laraPPr · 2023-07-13T11:22:11Z

But before these numpy test there are a bunch of other fails. Example:
types.py:182 DEBUG Non-trivial value type checking of easyconfig value '[('binutils', '2.37')]': FAILED
I do not really know where this types.py is coming from and I also cannot find any reference to types.py in successful GROMACS logs.

laraPPr · 2023-07-13T11:22:29Z

bot: build repo:eessi-2023.06-software arch:aarch64-neoverse_v1

eessi-bot · 2023-07-13T11:22:31Z

Updates by the bot instance eessi-bot-citc-aws (click for details)

received bot command build repo:eessi-2023.06-software arch:aarch64-neoverse_v1 from laraPPr
- expanded format: build repository:eessi-2023.06-software architecture:aarch64/neoverse_v1
handling command build repository:eessi-2023.06-software architecture:aarch64/neoverse_v1 resulted in:
- submitted job 5808, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)

eessi-bot · 2023-07-13T11:22:38Z

New job on instance eessi-bot-citc-aws for architecture aarch64-neoverse_v1 for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.07/pr_304/5808

date	job status	comment
Jul 13 11:22:37 UTC 2023	submitted	job id `5808` awaits release by job manager
Jul 13 11:23:34 UTC 2023	released	job awaits launch by Slurm scheduler
Jul 13 11:27:37 UTC 2023	running	job `5808` is running
Jul 13 12:00:16 UTC 2023	finished	😢 FAILURE (click triangle for details) Details ✅ job output file `slurm-5808.out` ❌ found message matching `ERROR:` ❌ found message matching `FAILED:` ❌ found message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-aarch64-neoverse_v1-1689249548.tar.gz` size: 2 MiB (2700017 bytes) entries: 1083 modules under 2023.06/software/linux/aarch64/neoverse_v1/modules/all `Eigen/3.3.9-GCCcore-11.2.0.lua` `hypothesis/6.14.6-GCCcore-11.2.0.lua` `pybind11/2.7.1-GCCcore-11.2.0.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` software under 2023.06/software/linux/aarch64/neoverse_v1/software `Eigen/3.3.9-GCCcore-11.2.0` `hypothesis/6.14.6-GCCcore-11.2.0` `pybind11/2.7.1-GCCcore-11.2.0` `scikit-build/0.11.1-GCCcore-11.2.0` other under 2023.06/software/linux/aarch64/neoverse_v1 `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`

bedroge · 2023-07-14T06:53:28Z

But before these numpy test there are a bunch of other fails. Example: types.py:182 DEBUG Non-trivial value type checking of easyconfig value '[('binutils', '2.37')]': FAILED I do not really know where this types.py is coming from and I also cannot find any reference to types.py in successful GROMACS logs.

This is an internal Easybuild message coming from https://github.com/easybuilders/easybuild-framework/blob/develop/easybuild/framework/easyconfig/types.py#L138. But looking at other build logs, this is quite normal.

So it's really about the failing tests, and all them seem to fail due to a too large numerical difference between the actual and expected result:

>           assert_allclose(np.fft.ifft(np.fft.fft(x[0:i])), x[0:i],
                            atol=1e-12)
E           AssertionError: 
E           Not equal to tolerance rtol=1e-07, atol=1e-12

I'm not sure if this is to be expected on these CPUs, but if so, we could change the tolerance.

bedroge · 2023-07-14T09:18:16Z

I tried adapting the numpy version in this SciPy-bundle to 1.20.3, which is the same one as used by SciPy-bundle/2021.05-foss-2021a (which was built without issues in #288), but even then several tests are failing. So, I suspect it's caused by one of the underlying libraries, e.g. OpenBLAS.

laraPPr · 2023-07-14T09:19:58Z

But before these numpy test there are a bunch of other fails. Example: types.py:182 DEBUG Non-trivial value type checking of easyconfig value '[('binutils', '2.37')]': FAILED I do not really know where this types.py is coming from and I also cannot find any reference to types.py in successful GROMACS logs.

This is an internal Easybuild message coming from https://github.com/easybuilders/easybuild-framework/blob/develop/easybuild/framework/easyconfig/types.py#L138. But looking at other build logs, this is quite normal.

So it's really about the failing tests, and all them seem to fail due to a too large numerical difference between the actual and expected result:
>           assert_allclose(np.fft.ifft(np.fft.fft(x[0:i])), x[0:i],
                            atol=1e-12)
E           AssertionError: 
E           Not equal to tolerance rtol=1e-07, atol=1e-12
I'm not sure if this is to be expected on these CPUs, but if so, we could change the tolerance.

And is than the numpy install that fails?

bedroge · 2023-07-14T09:41:00Z

But before these numpy test there are a bunch of other fails. Example: types.py:182 DEBUG Non-trivial value type checking of easyconfig value '[('binutils', '2.37')]': FAILED I do not really know where this types.py is coming from and I also cannot find any reference to types.py in successful GROMACS logs.

This is an internal Easybuild message coming from https://github.com/easybuilders/easybuild-framework/blob/develop/easybuild/framework/easyconfig/types.py#L138. But looking at other build logs, this is quite normal.
So it's really about the failing tests, and all them seem to fail due to a too large numerical difference between the actual and expected result:
>           assert_allclose(np.fft.ifft(np.fft.fft(x[0:i])), x[0:i],
                            atol=1e-12)
E           AssertionError: 
E           Not equal to tolerance rtol=1e-07, atol=1e-12
I'm not sure if this is to be expected on these CPUs, but if so, we could change the tolerance.
And is than the numpy install that fails?

Yep, it's failing on the numpy extension of SciPy-bundle/2021.10-foss-2021b.

laraPPr · 2023-07-14T11:00:10Z

But before these numpy test there are a bunch of other fails. Example: types.py:182 DEBUG Non-trivial value type checking of easyconfig value '[('binutils', '2.37')]': FAILED I do not really know where this types.py is coming from and I also cannot find any reference to types.py in successful GROMACS logs.

This is an internal Easybuild message coming from https://github.com/easybuilders/easybuild-framework/blob/develop/easybuild/framework/easyconfig/types.py#L138. But looking at other build logs, this is quite normal.
So it's really about the failing tests, and all them seem to fail due to a too large numerical difference between the actual and expected result:
>           assert_allclose(np.fft.ifft(np.fft.fft(x[0:i])), x[0:i],
                            atol=1e-12)
E           AssertionError: 
E           Not equal to tolerance rtol=1e-07, atol=1e-12
I'm not sure if this is to be expected on these CPUs, but if so, we could change the tolerance.
And is than the numpy install that fails?
Yep, it's failing on the numpy extension of SciPy-bundle/2021.10-foss-2021b.

Can I try to get install SciPy-bundle/2021.10-foss-2021b on its own? Via another pull request only targetting neoverse_v1 that than gets deployed if successful but not merged.

bedroge · 2023-07-14T11:19:21Z

Can I try to get install SciPy-bundle/2021.10-foss-2021b on its own? Via another pull request only targetting neoverse_v1 that than gets deployed if successful but not merged.

Sure! Since the issue is not related to / caused by GROMACS itself, perhaps it's better to debug it in a separate PR for just SciPy-bundle anyway. Once we've figured it out, we can continue with GROMACS.

laraPPr · 2023-07-14T14:21:03Z

First resolve this pr for arch:aarch64/neoverse_v1

laraPPr · 2023-08-23T09:24:22Z

bot: build repo:eessi-2023.06-software arch:aarch64-neoverse_v1

eessi-bot · 2023-08-23T09:24:24Z

Updates by the bot instance eessi-bot-citc-aws (click for details)

received bot command build repo:eessi-2023.06-software arch:aarch64-neoverse_v1 from laraPPr
- expanded format: build repository:eessi-2023.06-software architecture:aarch64/neoverse_v1
handling command build repository:eessi-2023.06-software architecture:aarch64/neoverse_v1 resulted in:
- submitted job 6703, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)

eessi-bot · 2023-08-23T09:24:31Z

New job on instance eessi-bot-citc-aws for architecture aarch64-neoverse_v1 for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.08/pr_304/6703

date	job status	comment
Aug 23 09:24:30 UTC 2023	submitted	job id `6703` awaits release by job manager
Aug 23 09:25:32 UTC 2023	released	job awaits launch by Slurm scheduler
Aug 23 09:28:35 UTC 2023	running	job `6703` is running
Aug 23 10:17:47 UTC 2023	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-6703.out` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-aarch64-neoverse_v1-1692785823.tar.gz` size: 37 MiB (39069508 bytes) entries: 2286 modules under 2023.06/software/linux/aarch64/neoverse_v1/modules/all `GROMACS/2021.5-foss-2021b.lua` `networkx/2.6.3-foss-2021b.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` software under 2023.06/software/linux/aarch64/neoverse_v1/software `GROMACS/2021.5-foss-2021b` `networkx/2.6.3-foss-2021b` `scikit-build/0.11.1-GCCcore-11.2.0` other under 2023.06/software/linux/aarch64/neoverse_v1 `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`
Aug 24 09:49:06 UTC 2023	uploaded	transfer of `eessi-2023.06-software-linux-aarch64-neoverse_v1-1692785823.tar.gz` to S3 bucket succeeded

laraPPr · 2023-08-23T09:27:21Z

@boegel Do I need to create new tarballs for all the architectures since they include SciPy-bundle which is now deployed for all architectures?
see:

[2023.06]{foss/2021b} SciPy-bundle v2021.10 #306

laraPPr · 2023-08-23T11:08:08Z

bot: build arch:x86_64/generic repo:eessi-2023.06-software
bot: build arch:x86_64/intel/haswell repo:eessi-2023.06-software
bot: build arch:x86_64/intel/skylake_avx512 repo:eessi-2023.06-software
bot: build arch:x86_64/amd/zen2 repo:eessi-2023.06-software
bot: build arch:x86_64/amd/zen3 repo:eessi-2023.06-software
bot: build arch:aarch64/generic repo:eessi-2023.06-software
bot: build arch:aarch64/neoverse_n1 repo:eessi-2023.06-software

eessi-bot · 2023-08-23T11:08:11Z

Updates by the bot instance eessi-bot-citc-aws (click for details)

received bot command build arch:x86_64/generic repo:eessi-2023.06-software from laraPPr
- expanded format: build architecture:x86_64/generic repository:eessi-2023.06-software
received bot command build arch:x86_64/intel/haswell repo:eessi-2023.06-software from laraPPr
- expanded format: build architecture:x86_64/intel/haswell repository:eessi-2023.06-software
received bot command build arch:x86_64/intel/skylake_avx512 repo:eessi-2023.06-software from laraPPr
- expanded format: build architecture:x86_64/intel/skylake_avx512 repository:eessi-2023.06-software
received bot command build arch:x86_64/amd/zen2 repo:eessi-2023.06-software from laraPPr
- expanded format: build architecture:x86_64/amd/zen2 repository:eessi-2023.06-software
received bot command build arch:x86_64/amd/zen3 repo:eessi-2023.06-software from laraPPr
- expanded format: build architecture:x86_64/amd/zen3 repository:eessi-2023.06-software
received bot command build arch:aarch64/generic repo:eessi-2023.06-software from laraPPr
- expanded format: build architecture:aarch64/generic repository:eessi-2023.06-software
received bot command build arch:aarch64/neoverse_n1 repo:eessi-2023.06-software from laraPPr
- expanded format: build architecture:aarch64/neoverse_n1 repository:eessi-2023.06-software
handling command build architecture:x86_64/generic repository:eessi-2023.06-software resulted in:
- submitted job 6704, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)
handling command build architecture:x86_64/intel/haswell repository:eessi-2023.06-software resulted in:
- submitted job 6705, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)
handling command build architecture:x86_64/intel/skylake_avx512 repository:eessi-2023.06-software resulted in:
- submitted job 6706, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)
handling command build architecture:x86_64/amd/zen2 repository:eessi-2023.06-software resulted in:
- submitted job 6707, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)
handling command build architecture:x86_64/amd/zen3 repository:eessi-2023.06-software resulted in:
- submitted job 6708, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)
handling command build architecture:aarch64/generic repository:eessi-2023.06-software resulted in:
- submitted job 6709, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)
handling command build architecture:aarch64/neoverse_n1 repository:eessi-2023.06-software resulted in:
- submitted job 6710, for details & status see {2023.06}[foss/2021b] GROMACS v2021.5 #304 (comment)

eessi-bot · 2023-08-23T11:08:18Z

New job on instance eessi-bot-citc-aws for architecture x86_64-generic for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.08/pr_304/6704

date	job status	comment
Aug 23 11:08:17 UTC 2023	submitted	job id `6704` awaits release by job manager
Aug 23 11:09:11 UTC 2023	released	job awaits launch by Slurm scheduler
Aug 23 11:13:29 UTC 2023	running	job `6704` is running
Aug 23 11:58:27 UTC 2023	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-6704.out` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-x86_64-generic-1692791879.tar.gz` size: 36 MiB (37942902 bytes) entries: 2286 modules under 2023.06/software/linux/x86_64/generic/modules/all `GROMACS/2021.5-foss-2021b.lua` `networkx/2.6.3-foss-2021b.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` software under 2023.06/software/linux/x86_64/generic/software `GROMACS/2021.5-foss-2021b` `networkx/2.6.3-foss-2021b` `scikit-build/0.11.1-GCCcore-11.2.0` other under 2023.06/software/linux/x86_64/generic `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`
Aug 24 09:48:59 UTC 2023	uploaded	transfer of `eessi-2023.06-software-linux-x86_64-generic-1692791879.tar.gz` to S3 bucket succeeded

eessi-bot · 2023-08-23T11:08:25Z

New job on instance eessi-bot-citc-aws for architecture x86_64-intel-haswell for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.08/pr_304/6705

date	job status	comment
Aug 23 11:08:24 UTC 2023	submitted	job id `6705` awaits release by job manager
Aug 23 11:09:08 UTC 2023	released	job awaits launch by Slurm scheduler
Aug 23 11:13:27 UTC 2023	running	job `6705` is running
Aug 23 12:01:37 UTC 2023	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-6705.out` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-x86_64-intel-haswell-1692792018.tar.gz` size: 38 MiB (40229324 bytes) entries: 2286 modules under 2023.06/software/linux/x86_64/intel/haswell/modules/all `GROMACS/2021.5-foss-2021b.lua` `networkx/2.6.3-foss-2021b.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` software under 2023.06/software/linux/x86_64/intel/haswell/software `GROMACS/2021.5-foss-2021b` `networkx/2.6.3-foss-2021b` `scikit-build/0.11.1-GCCcore-11.2.0` other under 2023.06/software/linux/x86_64/intel/haswell `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`
Aug 24 09:49:33 UTC 2023	uploaded	transfer of `eessi-2023.06-software-linux-x86_64-intel-haswell-1692792018.tar.gz` to S3 bucket succeeded

eessi-bot · 2023-08-23T11:08:31Z

New job on instance eessi-bot-citc-aws for architecture x86_64-intel-skylake_avx512 for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.08/pr_304/6706

date	job status	comment
Aug 23 11:08:30 UTC 2023	submitted	job id `6706` awaits release by job manager
Aug 23 11:09:06 UTC 2023	released	job awaits launch by Slurm scheduler
Aug 23 11:13:25 UTC 2023	running	job `6706` is running
Aug 23 11:51:54 UTC 2023	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-6706.out` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-x86_64-intel-skylake_avx512-1692791481.tar.gz` size: 37 MiB (38962694 bytes) entries: 2286 modules under 2023.06/software/linux/x86_64/intel/skylake_avx512/modules/all `GROMACS/2021.5-foss-2021b.lua` `networkx/2.6.3-foss-2021b.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` software under 2023.06/software/linux/x86_64/intel/skylake_avx512/software `GROMACS/2021.5-foss-2021b` `networkx/2.6.3-foss-2021b` `scikit-build/0.11.1-GCCcore-11.2.0` other under 2023.06/software/linux/x86_64/intel/skylake_avx512 `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`
Aug 24 09:49:20 UTC 2023	uploaded	transfer of `eessi-2023.06-software-linux-x86_64-intel-skylake_avx512-1692791481.tar.gz` to S3 bucket succeeded

eessi-bot · 2023-08-23T11:08:37Z

New job on instance eessi-bot-citc-aws for architecture x86_64-amd-zen2 for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.08/pr_304/6707

date	job status	comment
Aug 23 11:08:36 UTC 2023	submitted	job id `6707` awaits release by job manager
Aug 23 11:09:04 UTC 2023	released	job awaits launch by Slurm scheduler
Aug 23 11:13:22 UTC 2023	running	job `6707` is running
Aug 23 11:54:09 UTC 2023	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-6707.out` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-x86_64-amd-zen2-1692791609.tar.gz` size: 38 MiB (40117802 bytes) entries: 2286 modules under 2023.06/software/linux/x86_64/amd/zen2/modules/all `GROMACS/2021.5-foss-2021b.lua` `networkx/2.6.3-foss-2021b.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` software under 2023.06/software/linux/x86_64/amd/zen2/software `GROMACS/2021.5-foss-2021b` `networkx/2.6.3-foss-2021b` `scikit-build/0.11.1-GCCcore-11.2.0` other under 2023.06/software/linux/x86_64/amd/zen2 `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`
Aug 24 09:49:47 UTC 2023	uploaded	transfer of `eessi-2023.06-software-linux-x86_64-amd-zen2-1692791609.tar.gz` to S3 bucket succeeded

eessi-bot · 2023-08-23T11:08:44Z

New job on instance eessi-bot-citc-aws for architecture x86_64-amd-zen3 for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.08/pr_304/6708

date	job status	comment
Aug 23 11:08:43 UTC 2023	submitted	job id `6708` awaits release by job manager
Aug 23 11:09:01 UTC 2023	released	job awaits launch by Slurm scheduler
Aug 23 11:13:19 UTC 2023	running	job `6708` is running
Aug 23 11:49:38 UTC 2023	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-6708.out` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-x86_64-amd-zen3-1692791286.tar.gz` size: 38 MiB (40146531 bytes) entries: 2286 modules under 2023.06/software/linux/x86_64/amd/zen3/modules/all `GROMACS/2021.5-foss-2021b.lua` `networkx/2.6.3-foss-2021b.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` software under 2023.06/software/linux/x86_64/amd/zen3/software `GROMACS/2021.5-foss-2021b` `networkx/2.6.3-foss-2021b` `scikit-build/0.11.1-GCCcore-11.2.0` other under 2023.06/software/linux/x86_64/amd/zen3 `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`
Aug 24 09:49:13 UTC 2023	uploaded	transfer of `eessi-2023.06-software-linux-x86_64-amd-zen3-1692791286.tar.gz` to S3 bucket succeeded

eessi-bot · 2023-08-23T11:08:50Z

New job on instance eessi-bot-citc-aws for architecture aarch64-generic for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.08/pr_304/6709

date	job status	comment
Aug 23 11:08:49 UTC 2023	submitted	job id `6709` awaits release by job manager
Aug 23 11:08:59 UTC 2023	released	job awaits launch by Slurm scheduler
Aug 23 11:13:17 UTC 2023	running	job `6709` is running
Aug 23 11:53:02 UTC 2023	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-6709.out` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-aarch64-generic-1692791557.tar.gz` size: 31 MiB (32969842 bytes) entries: 2286 modules under 2023.06/software/linux/aarch64/generic/modules/all `GROMACS/2021.5-foss-2021b.lua` `networkx/2.6.3-foss-2021b.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` software under 2023.06/software/linux/aarch64/generic/software `GROMACS/2021.5-foss-2021b` `networkx/2.6.3-foss-2021b` `scikit-build/0.11.1-GCCcore-11.2.0` other under 2023.06/software/linux/aarch64/generic `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`
Aug 24 09:49:40 UTC 2023	uploaded	transfer of `eessi-2023.06-software-linux-aarch64-generic-1692791557.tar.gz` to S3 bucket succeeded

eessi-bot · 2023-08-23T11:08:57Z

New job on instance eessi-bot-citc-aws for architecture aarch64-neoverse_n1 for repository eessi-2023.06-software in job dir /mnt/shared/home/bot/eessi-bot-software-layer/jobs/2023.08/pr_304/6710

date	job status	comment
Aug 23 11:08:56 UTC 2023	submitted	job id `6710` awaits release by job manager
Aug 23 11:10:14 UTC 2023	released	job awaits launch by Slurm scheduler
Aug 23 11:13:32 UTC 2023	running	job `6710` is running
Aug 23 12:06:45 UTC 2023	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-6710.out` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.gz created!` Artefacts `eessi-2023.06-software-linux-aarch64-neoverse_n1-1692792324.tar.gz` size: 35 MiB (37157130 bytes) entries: 2286 modules under 2023.06/software/linux/aarch64/neoverse_n1/modules/all `GROMACS/2021.5-foss-2021b.lua` `networkx/2.6.3-foss-2021b.lua` `scikit-build/0.11.1-GCCcore-11.2.0.lua` software under 2023.06/software/linux/aarch64/neoverse_n1/software `GROMACS/2021.5-foss-2021b` `networkx/2.6.3-foss-2021b` `scikit-build/0.11.1-GCCcore-11.2.0` other under 2023.06/software/linux/aarch64/neoverse_n1 `.lmod/cache/spiderT.lua` `.lmod/cache/spiderT.luac_5.1` `.lmod/cache/timestamp`
Aug 24 09:49:26 UTC 2023	uploaded	transfer of `eessi-2023.06-software-linux-aarch64-neoverse_n1-1692792324.tar.gz` to S3 bucket succeeded

{2023.06}[foss/2021b] GROMACS v2021.5

b662fc0

laraPPr added the pilot-2023.06 label Jul 10, 2023

xinan1911 mentioned this pull request Aug 1, 2023

adding GROMACS 2021.5 with foss/2021b to EESSI pilot 2023.06 #313

Closed

laraPPr added the ready-to-deploy Mark a PR as ready to deploy label Aug 23, 2023

merge 2023.06 in gromacs_2021b

a15021d

boegel approved these changes Aug 24, 2023

View reviewed changes

boegel added bot:deploy Ask bot to deploy missing software installations to EESSI and removed ready-to-deploy Mark a PR as ready to deploy labels Aug 24, 2023

boegel merged commit 7bb224d into EESSI:2023.06 Aug 24, 2023
65 checks passed

{2023.06}[foss/2021b] GROMACS v2021.5 #304

{2023.06}[foss/2021b] GROMACS v2021.5 #304

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