{chem}[GCC/11.2.0] simint v0.7 by sassy-crick · Pull Request #16886 · easybuilders/easybuild-easyconfigs

sassy-crick · 2022-12-14T12:28:57Z

(created using eb --new-pr)

SebastianAchilles · 2022-12-14T17:01:35Z

@boegelbot please test @ generoso

boegelbot · 2022-12-14T17:05:08Z

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

PR test command 'EB_PR=16886 EB_ARGS= EB_CONTAINER= /opt/software/slurm/bin/sbatch --job-name test_PR_16886 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 9782

Test results coming soon (I hope)...

Details

- notification for comment with ID 1351774862 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 · 2022-12-14T17:14:42Z

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
cns1 - 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/38490644f662aaad8371e24e5e8582f1 for a full test report.

jfgrimm · 2022-12-20T14:00:57Z

easybuild/easyconfigs/s/simint/simint-0.7-foss-2021b-lmax-5-vec-avx-psi4.eb

+vectorizing the primitive loop of the OS algorithm, with additional vectorization 
+and optimizations left to the compiler."""
+
+toolchain = {'name': 'foss', 'version': '2021b'}


this can be dropped to GCCcore since it doesn't depend on blas/lapack/mpi (remember that the filename would need updating too)

Suggested change

toolchain = {'name': 'foss', 'version': '2021b'}

toolchain = {'name': 'GCCcore', 'version': '11.2.0'}

since this software is performance critical, I think it's better to use GCC toolchain, so we can have an intel version as well.

Done. Do you want me to do an Intel version as well or shall we wait until it is needed?

thanks!

Do you want me to do an Intel version as well or shall we wait until it is needed?

I'll leave that up to you. it's nice to have both to compare the performance, but then of course someone has to do the comparison.

easybuild/easyconfigs/s/simint/simint-0.7-foss-2021b-lmax-5-vec-avx-psi4.eb

jfgrimm · 2022-12-20T15:43:05Z

@boegelbot please test @ generoso

boegelbot · 2022-12-20T15:45:08Z

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

PR test command 'EB_PR=16886 EB_ARGS= EB_CONTAINER= /opt/software/slurm/bin/sbatch --job-name test_PR_16886 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 9849

Test results coming soon (I hope)...

Details

- notification for comment with ID 1359587695 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 · 2022-12-20T15:53:58Z

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
cns1 - 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/c2a7d758dd09590af126a8b77bd668e0 for a full test report.

smoors · 2022-12-29T07:54:40Z

@boegelbot: please test @ generoso

boegelbot · 2022-12-29T07:55:09Z

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

PR test command 'EB_PR=16886 EB_ARGS= EB_CONTAINER= /opt/software/slurm/bin/sbatch --job-name test_PR_16886 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 9909

Test results coming soon (I hope)...

Details

- notification for comment with ID 1367134828 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 · 2022-12-29T08:12:34Z

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
cns1 - 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/3cca2c4711925b4ebb195bf7dd2431ca for a full test report.

smoors · 2022-12-29T08:12:55Z

@boegelbot please test @ jsc-zen2

boegelbot · 2022-12-29T08:17:09Z

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

PR test command 'EB_PR=16886 EB_ARGS= /opt/software/slurm/bin/sbatch --mem-per-cpu=4000M --job-name test_PR_16886 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen2.sh' executed!

exit code: 0
output:

Submitted batch job 1993

Test results coming soon (I hope)...

Details

- notification for comment with ID 1367144170 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 · 2022-12-29T08:25:37Z

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/5fe428e6b72acb11afbefc3ef9aea859 for a full test report.

smoors

lgtm

changes done

smoors · 2022-12-30T10:09:25Z

Going in, thanks @sassy-crick!

boegel · 2023-01-04T09:52:44Z

easybuild/easyconfigs/s/simint/simint-0.7-GCCcore-11.2.0-lmax-5-vec-avx-psi4.eb

+vectorizing the primitive loop of the OS algorithm, with additional vectorization 
+and optimizations left to the compiler."""
+
+toolchain = {'name': 'GCCcore', 'version': '11.2.0'}


@sassy-crick This easyconfig should have been removed, please make a follow-up PR for that?

fixed in #17044

adding easyconfigs: simint-0.7-foss-2021b-lmax-5-vec-avx-psi4.eb

d2eef69

This was referenced Dec 14, 2022

{chem}[foss/2021b] PSI4 v1.6.1 w/ Python 3.9.6 #16887

Closed

{chem}[foss/2021b] PSI4 v1.5 w/ Python 3.9.6 #14931

Closed

SebastianAchilles added this to the 4.x milestone Dec 14, 2022

SebastianAchilles added the new label Dec 14, 2022

sassy-crick mentioned this pull request Dec 14, 2022

{chem}[foss/2021b] PSI4 v1.7 w/ Python 3.9.6 #16895

Closed

16 tasks

jfgrimm previously requested changes Dec 20, 2022

View reviewed changes

Demoted to GCCcore, other suggestions also added

9901b1a

Toolchain changed to GCC

c250774

smoors modified the milestones: 4.x, next release (4.7.0) Dec 30, 2022

smoors approved these changes Dec 30, 2022

View reviewed changes

smoors merged commit 578097e into easybuilders:develop Dec 30, 2022

sassy-crick deleted the 20221214122853_new_pr_simint07 branch December 30, 2022 20:13

boegel changed the title ~~{chem}[foss/2021b] simint v0.7~~ {chem}[GCC/11.2.0] simint v0.7 Jan 4, 2023

boegel reviewed Jan 4, 2023

View reviewed changes

sassy-crick mentioned this pull request Jan 4, 2023

replace useless test step for simint 0.7 with (lightweight) sanity check command #17044

Merged

2 tasks

	toolchain = {'name': 'foss', 'version': '2021b'}
	toolchain = {'name': 'GCCcore', 'version': '11.2.0'}

Conversation

sassy-crick commented Dec 14, 2022

Uh oh!

SebastianAchilles commented Dec 14, 2022

Uh oh!

boegelbot commented Dec 14, 2022

Uh oh!

boegelbot commented Dec 14, 2022

Uh oh!

jfgrimm Dec 20, 2022

Choose a reason for hiding this comment

Uh oh!

smoors Dec 27, 2022

Choose a reason for hiding this comment

Uh oh!

sassy-crick Dec 28, 2022

Choose a reason for hiding this comment

Uh oh!

smoors Dec 29, 2022

Choose a reason for hiding this comment

Uh oh!

Uh oh!

Uh oh!

jfgrimm commented Dec 20, 2022

Uh oh!

boegelbot commented Dec 20, 2022

Uh oh!

boegelbot commented Dec 20, 2022

Uh oh!

smoors commented Dec 29, 2022

Uh oh!

boegelbot commented Dec 29, 2022

Uh oh!

boegelbot commented Dec 29, 2022

Uh oh!

smoors commented Dec 29, 2022

Uh oh!

boegelbot commented Dec 29, 2022

Uh oh!

boegelbot commented Dec 29, 2022

Uh oh!

smoors left a comment

Choose a reason for hiding this comment

Uh oh!

smoors commented Dec 30, 2022

Uh oh!

boegel Jan 4, 2023

Choose a reason for hiding this comment

Uh oh!

boegel Jan 4, 2023

Choose a reason for hiding this comment

Uh oh!

Reviewers

Assignees

Labels

Projects

Milestone

Development

Uh oh!

6 participants