{chem}[foss/2021a] LAMMPS v23Jun2022 w/ Python 3.9.5 #15876

ocaisa · 2022-07-19T11:08:32Z

(created using eb --new-pr)
Requires easybuilders/easybuild-easyblocks#2213

…un2022-foss-2021a-CUDA-kokkos.eb

ocaisa · 2022-07-19T13:45:08Z

Test report by @ocaisa
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2213
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
login1 - Linux Rocky Linux 8.5, x86_64, Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz, Python 3.6.8
See https://gist.github.com/99d4c0a83e3ee2b3e10830f14ba87a4e for a full test report.

easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021a-CUDA-kokkos.eb

jfgrimm · 2022-07-19T15:09:25Z

Test report by @jfgrimm
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2213
FAILED
Build succeeded for 6 out of 9 (2 easyconfigs in total)
gpu02.pri.viking.alces.network - Linux CentOS Linux 7.9.2009, x86_64, Intel(R) Xeon(R) Gold 6138 CPU @ 2.00GHz (skylake_avx512), 1 x NVIDIA Tesla V100-SXM2-32GB, 510.47.03, Python 3.6.8
See https://gist.github.com/d330c2ccd7eb83743db510184623bc0c for a full test report.

ocaisa · 2022-07-20T08:56:00Z

@jfgrimm The failure in your test was due to not being able to download the kim-api sources. Not sure why that happened, it's working fine for me today, glitch?

ocaisa · 2022-07-20T09:52:38Z

Test report by @ocaisa
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2213
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
login1 - Linux Rocky Linux 8.5, x86_64, Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz, Python 3.6.8
See https://gist.github.com/503bbaf075945ae3c42ffedd68b2c950 for a full test report.

ocaisa · 2022-07-20T12:37:54Z

Test report by @ocaisa
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2213
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
login1 - Linux Rocky Linux 8.5, x86_64, Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz, Python 3.6.8
See https://gist.github.com/bec393d4369cf2da3437bca2e6a842ff for a full test report.

bedroge · 2022-07-20T13:49:25Z

@jfgrimm The failure in your test was due to not being able to download the kim-api sources. Not sure why that happened, it's working fine for me today, glitch?

I'm actually running into the same error on our CentOS 7 cluster, and a manual download doesn't work either:

$ wget https://s3.openkim.org/kim-api/kim-api-2.2.1.txz
--2022-07-20 15:48:06--  https://s3.openkim.org/kim-api/kim-api-2.2.1.txz
Resolving s3.openkim.org (s3.openkim.org)... 96.126.117.69, 2600:3c00::f03c:91ff:fe93:2ec0
Connecting to s3.openkim.org (s3.openkim.org)|96.126.117.69|:443... connected.
OpenSSL: error:1407742E:SSL routines:SSL23_GET_SERVER_HELLO:tlsv1 alert protocol version
Unable to establish SSL connection.

Works fine on my Ubuntu 22.04 laptop though...

ocaisa · 2022-07-20T14:57:08Z

I think I will split out the CUDA build as I would like to fix the issue with CUDA-aware MPI and that doesn't need to hold this PR (or the easyblock PR) back

I'll do it in a separate PR

bedroge · 2022-07-20T15:38:18Z

Test report by @bedroge
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2213
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in total)
pg-interactive.hpc.rug.nl - Linux CentOS Linux 7.9.2009, x86_64, Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz, Python 3.6.8
See https://gist.github.com/49da09e21f6eb869a23c8fb4a92c2524 for a full test report.

bedroge · 2022-07-20T15:49:04Z

I copied the kim-api source tarball manually, now the installation fails at the sanity check:

OSError: libhdf5_hl.so.100: cannot open shared object file: No such file or directory

I don't get why it's expecting to find that file, as the libraries in the HDF5 installation all have .200. The OS itself has a much older version, and its libraries end with .8...

bedroge · 2022-07-20T15:58:31Z

I copied the kim-api source tarball manually, now the installation fails at the sanity check:
OSError: libhdf5_hl.so.100: cannot open shared object file: No such file or directory
I don't get why it's expecting to find that file, as the libraries in the HDF5 installation all have .200. The OS itself has a much older version, and its libraries end with .8...

Ah, found it: netCDF is pulling in another HDF5 version... can we stick to 1.10.7 for LAMMPS, or does it need this newer version?

ocaisa · 2022-07-21T08:40:07Z

@bedroge Thanks for catching that, will fix now

bedroge · 2022-07-21T08:54:25Z

Test report by @bedroge
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2213
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
pg-interactive.hpc.rug.nl - Linux CentOS Linux 7.9.2009, x86_64, Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz, Python 3.6.8
See https://gist.github.com/a614d11ea59c9ed0f97f33f680c19544 for a full test report.

branfosj · 2022-07-21T12:36:46Z

Test report by @branfosj
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2213
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
bear-pg0105u36b.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/02de446f21f7f9b2704e37c1dd7dbbca for a full test report.

branfosj · 2022-07-22T08:42:41Z

Test report by @branfosj
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2213
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in total)
bear-pg0105u36b.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/1907c00119e996342aafe3232cb75334 for a full test report.

ocaisa · 2022-07-22T09:08:37Z

@branfosj Your failure should be fixed with the latest easyblock commit

ocaisa · 2022-07-22T09:38:10Z

Test report by @ocaisa
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2213
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
login1 - Linux Rocky Linux 8.5, x86_64, Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz, Python 3.6.8
See https://gist.github.com/83e1d70548354a4980f51d2de1e864a6 for a full test report.

branfosj · 2022-07-22T09:57:10Z

Test report by @branfosj
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2213
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
bear-pg0105u36b.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/61f179370f42464376d271b4d4c5d75d for a full test report.

ocaisa · 2022-07-22T11:42:45Z

Test report by @ocaisa
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2213
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
login1 - Linux Rocky Linux 8.5, x86_64, Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz, Python 3.6.8
See https://gist.github.com/9f34827a71ee724a3d81a191baad0351 for a full test report.

branfosj · 2022-07-22T12:23:36Z

Test report by @branfosj
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2213
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
bear-pg0105u36b.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/3b7be4027620ca7c765786f3bd3f4364 for a full test report.

…asyconfigs into 20220719110828_new_pr_LAMMPS23Jun2022

branfosj · 2022-07-22T12:54:59Z

@boegelbot please test @ jsc-zen2

boegelbot · 2022-07-22T12:57:08Z

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

PR test command 'EB_PR=15876 EB_ARGS= /opt/software/slurm/bin/sbatch --job-name test_PR_15876 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen2.sh' executed!

exit code: 0
output:

Submitted batch job 1402

Test results coming soon (I hope)...

- notification for comment with ID 1192544188 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 · 2022-07-22T12:59:20Z

Test report by @boegelbot
FAILED
Build succeeded for 2 out of 4 (1 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/590b1a4ad667d42e6487ef09137688ab for a full test report.

ocaisa · 2022-07-22T13:36:34Z

@branfosj That failure is a download failure for Voro++

ocaisa · 2022-07-22T13:38:22Z

Ah, their cert is out of date

ocaisa · 2022-07-22T13:41:18Z

@boegelbot please test @ jsc-zen2 EB_ARGS="--insecure-download"

boegelbot · 2022-07-22T13:42:07Z

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

PR test command 'EB_PR=15876 EB_ARGS="--insecure-download" /opt/software/slurm/bin/sbatch --job-name test_PR_15876 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen2.sh' executed!

exit code: 0
output:

Submitted batch job 1403

Test results coming soon (I hope)...

- notification for comment with ID 1192588064 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 · 2022-07-22T13:52:02Z

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (1 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/ff546fb7179959026357d4f869922f09 for a full test report.

branfosj · 2022-07-22T13:52:15Z

@branfosj That failure is a download failure for Voro++

Should we add https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz as an alternative download location for Voro++?

ocaisa · 2022-07-22T14:20:55Z

@branfosj Done in #15898

branfosj

lgtm

branfosj · 2022-07-22T15:19:20Z

Going in, thanks @ocaisa!

adding easyconfigs: LAMMPS-23Jun2022-foss-2021a-kokkos.eb, LAMMPS-23J…

34addc0

…un2022-foss-2021a-CUDA-kokkos.eb

ocaisa added the update label Jul 19, 2022

ocaisa added 2 commits July 19, 2022 13:10

Don't include CUDA compute capabilities

9721c2d

Fix style issue

b2fa0c1

jfgrimm reviewed Jul 19, 2022

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Fix versionsuffix

c47cd1a

ocaisa mentioned this pull request Jul 20, 2022

lammps recommends adding an accelerated version of foss-2022 cuda gpu #15841

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ocaisa mentioned this pull request Jul 20, 2022

{chem}[fosscuda/2020b] LAMMPS-29Sep with CUDA (via kokkos) #14414

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easybuilders deleted a comment from boegelbot Jul 20, 2022

Split out CUDA build of LAMMPS

9c9a3d9

I'll do it in a separate PR

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Stick to single HDF5 version

c834756

branfosj mentioned this pull request Jul 21, 2022

update LAMMPS easyblock for LAMMPS/23Jun22 easybuilders/easybuild-easyblocks#2213

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arkdavy mentioned this pull request Jul 21, 2022

{chem}[GCCcore/11.2.0,foss/2021b] LAMMPS v29Sep2021 (with and without cuda) #14815

Closed

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

6c05ee4

…asyconfigs into 20220719110828_new_pr_LAMMPS23Jun2022

branfosj approved these changes Jul 22, 2022

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branfosj added this to the next release (4.6.1?) milestone Jul 22, 2022

branfosj merged commit 909558b into easybuilders:develop Jul 22, 2022

ocaisa deleted the 20220719110828_new_pr_LAMMPS23Jun2022 branch July 22, 2022 15:20

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{chem}[foss/2021a] LAMMPS v23Jun2022 w/ Python 3.9.5 #15876

{chem}[foss/2021a] LAMMPS v23Jun2022 w/ Python 3.9.5 #15876

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{chem}[foss/2021a] LAMMPS v23Jun2022 w/ Python 3.9.5 #15876

{chem}[foss/2021a] LAMMPS v23Jun2022 w/ Python 3.9.5 #15876

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