{chem}[foss/2021b,intel/2021b] QuantumESPRESSO v7.0 by zao · Pull Request #14841 · easybuilders/easybuild-easyconfigs

zao · 2022-01-25T13:30:08Z

(created using eb --new-pr)

…SO-7.0-foss-2021b.eb and patches: QuantumESPRESSO-7.0-gipaw-string-preprocessor.patch

zao · 2022-01-25T13:32:56Z

For intel this only bumps toolchain+dependency versions, while for foss a source file new in qe-gipaw 7.0 needs workarounds to mitigate reliance on preprocessor extensions.

Upstream issue: dceresoli/qe-gipaw#9

boegel · 2022-01-25T14:10:46Z

@boegelbot please test @ generoso
CORE_CNT=16

boegelbot · 2022-01-25T14:15:06Z

@boegel: Request for testing this PR well received on login1

PR test command 'EB_PR=14841 EB_ARGS= /opt/software/slurm/bin/sbatch --job-name test_PR_14841 --ntasks="16" ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 7941

Test results coming soon (I hope)...

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boegel · 2022-01-25T15:15:40Z

Test report by @boegel
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
node3521.doduo.os - Linux UNKNOWN UNKNOWN, x86_64, AMD EPYC 7552 48-Core Processor (zen2), Python 3.6.8
See https://gist.github.com/daac8985d6be7719f90a50e3f9c462eb for a full test report.

boegel · 2022-01-25T15:18:54Z

Test report by @boegel
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
node3101.skitty.os - Linux UNKNOWN UNKNOWN, x86_64, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/6c9cf7d7fbdc07ba7a540375fff82a48 for a full test report.

boegelbot · 2022-01-25T15:34:16Z

Test report by @boegelbot
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
cnx1 - Linux UNKNOWN UNKNOWN, x86_64, Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz (haswell), Python 3.6.8
See https://gist.github.com/69bdbadc1cb9777bd9e53068c10d7c45 for a full test report.

SebastianAchilles · 2022-01-25T17:51:04Z

@boegelbot please test @ jsc-zen2
CORE_CNT=16

boegelbot · 2022-01-25T17:52:09Z

@SebastianAchilles: Request for testing this PR well received on jsfl1.int.jusuf.sebastian.cluster

PR test command 'EB_PR=14841 EB_ARGS= /opt/software/slurm/bin/sbatch --job-name test_PR_14841 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen2.sh' executed!

exit code: 0
output:

Submitted batch job 1659

Test results coming soon (I hope)...

Details

- notification for comment with ID 1021453433 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2022-01-25T19:08:41Z

Test report by @boegelbot
FAILED
Build succeeded for 4 out of 6 (3 easyconfigs in total)
jsfc01.int.jusuf.sebastian.cluster - Linux UNKNOWN UNKNOWN, x86_64, AMD EPYC 7742 64-Core Processor (zen2), Python 3.6.8
See https://gist.github.com/235d5648362cf899515e64eab95cf1ad for a full test report.

SebastianAchilles · 2022-01-25T19:40:01Z

@boegelbot please test @ jsc-zen2
CORE_CNT=16
EB_ARGS="--optarch=Intel:march=core-avx2"

boegelbot · 2022-01-25T19:42:07Z

@SebastianAchilles: Request for testing this PR well received on jsfl1.int.jusuf.sebastian.cluster

PR test command 'EB_PR=14841 EB_ARGS="--optarch=Intel:march=core-avx2" /opt/software/slurm/bin/sbatch --job-name test_PR_14841 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen2.sh' executed!

exit code: 0
output:

Submitted batch job 1660

Test results coming soon (I hope)...

Details

- notification for comment with ID 1021542782 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

zao · 2022-01-25T20:25:16Z

Test report by @zao
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
eb-u2004 - Linux UNKNOWN UNKNOWN, x86_64, AMD Ryzen 9 3900X 12-Core Processor (zen2), Python 3.8.10
See https://gist.github.com/081c5fa69b91883fe82bccebf9cfb81f for a full test report.

boegelbot · 2022-01-25T20:39:11Z

Test report by @boegelbot
SUCCESS
Build succeeded for 4 out of 4 (3 easyconfigs in total)
jsfc01.int.jusuf.sebastian.cluster - Linux UNKNOWN UNKNOWN, x86_64, AMD EPYC 7742 64-Core Processor (zen2), Python 3.6.8
See https://gist.github.com/020d12e6f9633954ffc4f208c5835996 for a full test report.

mustafabar · 2022-01-26T08:39:33Z

Among the config options for QE7.0, one option is to enable OpenMP. I think since the toolchain already fetches OpenMP, it doesn't harm to enable it

--enable-openmp         compile for openmp execution if possible (default:
                          no)

So I suggest adding this line
configopts ='--enable-openmp'

akesandgren · 2022-01-26T09:01:46Z

That is already done by enabling the openmp toolchainopts

SebastianAchilles · 2022-01-26T15:31:49Z

Test report by @SebastianAchilles
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
skylake-alma8-eb - Linux AlmaLinux 8.5, x86_64, Intel(R) Core(TM) i7-8700 CPU @ 3.20GHz (skylake), Python 3.6.8
See https://gist.github.com/691bb27eccd15c0505926f4d1d51cca8 for a full test report.

SebastianAchilles

The checksums for qe-gipaw changed.

Co-authored-by: SebastianAchilles <achilles@aices.rwth-aachen.de>

boegel · 2022-02-02T20:42:37Z

@boegelbot please test @ jsc-zen2

boegelbot · 2022-02-02T20:47:07Z

@boegel: Request for testing this PR well received on jsfl1.int.jusuf.sebastian.cluster

PR test command 'EB_PR=14841 EB_ARGS= /opt/software/slurm/bin/sbatch --job-name test_PR_14841 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen2.sh' executed!

exit code: 0
output:

Submitted batch job 1710

Test results coming soon (I hope)...

Details

- notification for comment with ID 1028340400 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2022-02-02T21:25:07Z

Test report by @boegelbot
FAILED
Build succeeded for 2 out of 3 (3 easyconfigs in total)
jsfc01.int.jusuf.sebastian.cluster - Linux Rocky Linux 8.4, x86_64, AMD EPYC 7742 64-Core Processor (zen2), Python 3.6.8
See https://gist.github.com/9dc7207b07953c43d30388729c5ecaca for a full test report.

branfosj · 2022-06-14T13:02:29Z

@zao See zao#2 as per #14841 (comment)

patch is no longer and now removed

boegel · 2022-08-08T13:37:12Z

@boegelbot please test @ jsc-zen2

boegelbot · 2022-08-08T13:37:19Z

@boegel: Request for testing this PR well received on jsczen2l1.int.jsc-zen2.easybuild-test.cluster

PR test command 'EB_PR=14841 EB_ARGS= /opt/software/slurm/bin/sbatch --job-name test_PR_14841 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen2.sh' executed!

exit code: 0
output:

Submitted batch job 1423

Test results coming soon (I hope)...

Details

- notification for comment with ID 1208142496 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2022-08-08T14:34:37Z

Test report by @boegelbot
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
jsczen2c1.int.jsc-zen2.easybuild-test.cluster - Linux Rocky Linux 8.5, x86_64, AMD EPYC 7742 64-Core Processor (zen2), Python 3.6.8
See https://gist.github.com/4a75afa4525250b90c44e09be0f3d620 for a full test report.

boegel · 2022-08-09T12:25:42Z

Test report by @boegel
SUCCESS
Build succeeded for 5 out of 5 (3 easyconfigs in total)
node3131.skitty.os - Linux RHEL 8.4, x86_64, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/36e4a33e395f140b1800659a7dbb59bd for a full test report.

boegel · 2022-08-09T12:37:42Z

Test report by @boegel
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in total)
node3703.slaking.os - Linux RHEL 8.4, x86_64, Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz (haswell), Python 3.6.8
See https://gist.github.com/17392cde5340ff38fe71a0532151ecee for a full test report.

boegel

lgtm

boegel · 2022-08-09T13:57:00Z

Going in, thanks @zao!

…asyconfigs into 20220125132947_new_pr_QuantumESPRESSO70

boegel · 2022-08-09T14:30:23Z

Going in, thanks @zao!

adding easyconfigs: QuantumESPRESSO-7.0-intel-2021b.eb, QuantumESPRES…

662857b

…SO-7.0-foss-2021b.eb and patches: QuantumESPRESSO-7.0-gipaw-string-preprocessor.patch

zao added the update label Jan 25, 2022

boegel added this to the 4.x milestone Jan 25, 2022

Add ELPA easyconfig with intel toolchain

653094f

SebastianAchilles mentioned this pull request Jan 25, 2022

{jsc-zen2} add optarch for Intel compiler boegel/boegelbot#14

Merged

SebastianAchilles previously requested changes Jan 27, 2022

View reviewed changes

Comment thread easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.0-foss-2021b.eb Outdated

Comment thread easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.0-foss-2021b.eb Outdated

Comment thread easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.0-intel-2021b.eb Outdated

fix checksum for qe-gipaw-7.0.tar.gz in QuantumESPRESSO 7.0 easyconfig

becbc58

Co-authored-by: SebastianAchilles <achilles@aices.rwth-aachen.de>

SebastianAchilles mentioned this pull request Feb 26, 2022

{phys}[intel/2021b] Siesta v4.1.5 #15058

Closed

1 task

New qe-gipaw 7 and remove no longer needed patch

c9b83e1

branfosj mentioned this pull request Jun 14, 2022

QuantumESPRESSO 7.0 zao/easybuild-easyconfigs#2

Merged

boegel approved these changes Aug 9, 2022

View reviewed changes

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

d81567c

…asyconfigs into 20220125132947_new_pr_QuantumESPRESSO70

boegel merged commit 1847c97 into easybuilders:develop Aug 9, 2022

boegel modified the milestones: 4.x, next release (4.6.1?) Aug 9, 2022

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