don't disable building of third and fourth derivates in libxc 6.1.0 #18467

boegel · 2023-08-05T14:51:47Z

(created using eb --new-pr)

boegel · 2023-08-06T13:30:15Z

@boegelbot please test @ generoso

boegelbot · 2023-08-06T13:35:09Z

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

PR test command 'EB_PR=18467 EB_ARGS= EB_CONTAINER= /opt/software/slurm/bin/sbatch --job-name test_PR_18467 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 11392

Test results coming soon (I hope)...

- notification for comment with ID 1666861096 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).

boegel · 2023-08-06T17:40:29Z

@boegelbot please test @ jsc-zen2

boegelbot · 2023-08-06T17:42:07Z

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

PR test command 'EB_PR=18467 EB_ARGS= /opt/software/slurm/bin/sbatch --mem-per-cpu=4000M --job-name test_PR_18467 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen2.sh' executed!

exit code: 0
output:

Submitted batch job 3094

Test results coming soon (I hope)...

- notification for comment with ID 1666930601 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 · 2023-08-07T01:17:15Z

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
cns8 - Linux Rocky Linux 8.5, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/boegelbot/ba5dcc82600127e573f1ff8ec9426db5 for a full test report.

boegelbot · 2023-08-07T03:31:40Z

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (2 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/boegelbot/0f2bb7118cdb230cec143ef626fc0235 for a full test report.

branfosj

We should cleanup the unused option while we are making a change.

easybuild/easyconfigs/l/libxc/libxc-6.1.0-GCC-12.2.0.eb

easybuild/easyconfigs/l/libxc/libxc-6.1.0-intel-compilers-2022.2.1.eb

SebastianAchilles · 2023-08-07T18:53:12Z

Since building the third and fourth derivatives takes some time: Is parallel = 1 still needed?

After removing parallel = 1 from the easyconfig I got these build times for libxc-6.1.0-GCC-12.2.0.eb:

parallel = 1	parallel = 64
4h15m22	25m33

branfosj · 2023-08-07T19:29:06Z

Since building the third and fourth derivatives takes some time: Is parallel = 1 still needed?

That has been there since it was a ConfigureMake in version 2.0.1 and we are now CMakeMake and version 6.1.0.

Co-authored-by: Simon Branford <4967+branfosj@users.noreply.github.com>

boegel · 2023-08-07T20:45:58Z

@boegelbot please test @ generoso
CORE_CNT=16

boegelbot · 2023-08-07T20:55:10Z

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

PR test command 'EB_PR=18467 EB_ARGS= EB_CONTAINER= /opt/software/slurm/bin/sbatch --job-name test_PR_18467 --ntasks="16" ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 11398

Test results coming soon (I hope)...

- notification for comment with ID 1668556215 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).

boegel · 2023-08-07T20:55:15Z

@boegelbot please test @ jsc-zen2
CORE_CNT=16

boegelbot · 2023-08-07T20:57:09Z

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

PR test command 'EB_PR=18467 EB_ARGS= /opt/software/slurm/bin/sbatch --mem-per-cpu=4000M --job-name test_PR_18467 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen2.sh' executed!

exit code: 0
output:

Submitted batch job 3099

Test results coming soon (I hope)...

- notification for comment with ID 1668565829 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 · 2023-08-07T22:24:31Z

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (2 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/boegelbot/cab5277afb2d13a3d5d0d0087f18a970 for a full test report.

boegel · 2023-08-07T22:45:34Z

Test report by @boegel
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
node3116.skitty.os - Linux RHEL 8.6, x86_64, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/boegel/d763de6b9c11fc2db54acf6674d60f63 for a full test report.

boegelbot · 2023-08-07T22:49:43Z

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
cnx1 - Linux Rocky Linux 8.5, x86_64, Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz (haswell), Python 3.6.8
See https://gist.github.com/boegelbot/4e9802766418184d0b687175a460e056 for a full test report.

SebastianAchilles · 2023-08-08T09:18:00Z

Test report by @SebastianAchilles
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
zen2-ubuntu-2304 - Linux Ubuntu 23.04 (Lunar Lobster), x86_64, AMD EPYC 7452 32-Core Processor (zen2), Python 3.11.2
See https://gist.github.com/SebastianAchilles/0f9040bec8143277058c923092bf2dad for a full test report.

boegel · 2023-08-08T14:15:39Z

Test report by @boegel
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
node4111.gallade.os - Linux RHEL 8.6, x86_64, AMD EPYC 7773X 64-Core Processor (zen3), Python 3.6.8
See https://gist.github.com/boegel/11661d9bd403ce7c19f4d8ae8e3c0b65 for a full test report.

casparvl · 2023-08-09T15:48:06Z

Test report by @casparvl
FAILED
Build succeeded for 1 out of 2 (2 easyconfigs in total)
tcn1.local.snellius.surf.nl - Linux RHEL 8.6, x86_64, AMD EPYC 7H12 64-Core Processor, Python 3.6.8
See https://gist.github.com/casparvl/7c5cb8f0721b8456da487ff709d07028 for a full test report.

casparvl · 2023-08-09T15:52:07Z

Strange... it's complaining about not being able to open input files, while the build with intel-compilers completes fine. That seems impossible to me. I'll rerun, just to see if it was somehow a hickup.

casparvl · 2023-08-09T16:46:46Z

Test report by @casparvl
FAILED
Build succeeded for 1 out of 2 (2 easyconfigs in total)
tcn1.local.snellius.surf.nl - Linux RHEL 8.6, x86_64, AMD EPYC 7H12 64-Core Processor, Python 3.6.8
See https://gist.github.com/casparvl/e2c88742dd87756bd2df8d998b02f93f for a full test report.

casparvl · 2023-08-10T07:29:30Z

Retrying with the buildpath and tmpdir on a different fs, let's see if that helps somehow. The number of timeouts seem to be different between my two runs. Maybe our FS is just not responsive, and that's what's causing the timeouts.

casparvl · 2023-08-10T08:21:51Z

Test report by @casparvl
FAILED
Build succeeded for 1 out of 2 (2 easyconfigs in total)
tcn1.local.snellius.surf.nl - Linux RHEL 8.6, x86_64, AMD EPYC 7H12 64-Core Processor, Python 3.6.8
See https://gist.github.com/casparvl/d64fb813140c1b2f448295b1260c5599 for a full test report.

akesandgren · 2023-08-24T07:20:19Z

Test report by @akesandgren
FAILED
Build succeeded for 1 out of 2 (2 easyconfigs in total)
b-cn1603.hpc2n.umu.se - Linux Ubuntu 22.04, x86_64, AMD EPYC 7313 16-Core Processor, 1 x NVIDIA NVIDIA A100 80GB PCIe, 525.125.06, Python 3.10.6
See https://gist.github.com/akesandgren/5d206a8c59cc138546fdfe8c45c12b7a for a full test report.

Building with intel on AMD without changing optarch to something that works.... of course it fails.

akesandgren · 2023-08-24T12:24:41Z

Test report by @akesandgren
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
b-cn1603.hpc2n.umu.se - Linux Ubuntu 22.04, x86_64, AMD EPYC 7313 16-Core Processor, 1 x NVIDIA NVIDIA A100 80GB PCIe, 525.125.06, Python 3.10.6
See https://gist.github.com/akesandgren/210ceb602f20884089941cd64e45cbd1 for a full test report.

So, intel-compiler build on AMD with proper optarch, works like a charm.

boegel · 2023-08-30T14:34:58Z

@casparvl Can you check on those failing test reports again?

branfosj · 2023-09-10T13:52:57Z

Test report by @branfosj
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
bear-pg0105u03a.bear.cluster - 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/67bf3a0f6595ad53bac72e420a0cf520 for a full test report.

casparvl · 2023-10-18T10:20:58Z

Test report by @casparvl
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
tcn1.local.snellius.surf.nl - Linux RHEL 8.6, x86_64, AMD EPYC 7H12 64-Core Processor, Python 3.6.8
See https://gist.github.com/casparvl/724bdea50ef7f6bff26c5df5c48667bf for a full test report.

boegel · 2023-10-22T09:54:12Z

@casparvl ready to merge?

Suggestions have been implemented

casparvl

Lgtm!

don't disable building of third and fourth derivates in libxc 6.1.0

77568f3

boegel added the enhancement label Aug 5, 2023

boegel added this to the next release (4.8.1?) milestone Aug 5, 2023

branfosj approved these changes Aug 7, 2023

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branfosj previously requested changes Aug 7, 2023

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easybuild/easyconfigs/l/libxc/libxc-6.1.0-GCC-12.2.0.eb Outdated Show resolved Hide resolved

easybuild/easyconfigs/l/libxc/libxc-6.1.0-intel-compilers-2022.2.1.eb Outdated Show resolved Hide resolved

boegel and others added 2 commits August 7, 2023 22:44

don't set unsupport ENABLE_FORTRAN03 configure option for libxc 6.1.0

f3abfec

Co-authored-by: Simon Branford <4967+branfosj@users.noreply.github.com>

don't force sequential build for libxc 6.1.0

635d00c

casparvl mentioned this pull request Aug 8, 2023

{chem}[GCC/12.3.0] libxc v6.2.2 #18471

Merged

boegel modified the milestones: 4.8.1, release after 4.8.1 Sep 9, 2023

branfosj added a commit to xinan1911/easybuild-easyconfigs that referenced this pull request Sep 10, 2023

apply changes from easybuilders#18467

6ddc155

casparvl approved these changes Oct 23, 2023

View reviewed changes

casparvl merged commit 14e17b3 into easybuilders:develop Oct 23, 2023

boegel deleted the 20230805165141_new_pr_libxc610 branch November 11, 2023 18:41

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don't disable building of third and fourth derivates in libxc 6.1.0 #18467

don't disable building of third and fourth derivates in libxc 6.1.0 #18467

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don't disable building of third and fourth derivates in libxc 6.1.0 #18467

don't disable building of third and fourth derivates in libxc 6.1.0 #18467

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