{chem}[foss/2020a,intel/2020a] NAMD v2.14

[boegel]

(created using eb --new-pr)
requires easybuilders/easybuild-easyblocks#2118

[smoors]

@boegel @edmondac you have both submitted a PR for NAMD v2.14, see also #11090
there are some significant differences between the 2, so it would be good to agree on a common base.

[migueldiascosta]

Test report by @migueldiascosta
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in this PR)
sms - Linux centos linux 7.6.1810, x86_64, AMD EPYC 7601 32-Core Processor (zen), Python 2.7.5
See https://gist.github.com/c5ad60f907706e156b5643da923547ce for a full test report.

[boegel]

@boegel @edmondac you have both submitted a PR for NAMD v2.14, see also #11090
there are some significant differences between the 2, so it would be good to agree on a common base.

Different toolchains, but you're right, @edmondac and me should sync up our PRs, we'll look into it!

[boegel]

@boegelbot please test @ generoso

[boegelbot]

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

PR test command 'EB_PR=11114 EB_ARGS= /apps/slurm/default/bin/sbatch --job-name test_PR_11114 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 5024

Test results coming soon (I hope)...

- notification for comment with ID 674123985 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]

Test report by @boegel
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in this PR)
node3411.kirlia.os - Linux centos linux 7.8.2003, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz (cascadelake), Python 2.7.5
See https://gist.github.com/7f777cdbe00c7d3d92a615d981650062 for a full test report.

[boegel]

Test report by @boegel
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in this PR)
node2426.golett.os - Linux centos linux 7.8.2003, x86_64, Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz (haswell), Python 2.7.5
See https://gist.github.com/460128b5a33cf6c527c9aa462b8bdd04 for a full test report.

[boegelbot]

Test report by @boegelbot
FAILED
Build succeeded for 1 out of 2 (2 easyconfigs in this PR)
generoso-x-3 - Linux centos linux 8.2.2004, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/6ec60676f8c8029542f31138ddace6cd for a full test report.

[boegel]

Hmm, that looks like a fluke failure... Let's try that again.

@boegelbot please test @ generoso

[boegelbot]

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

PR test command 'EB_PR=11114 EB_ARGS= /apps/slurm/default/bin/sbatch --job-name test_PR_11114 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 5029

Test results coming soon (I hope)...

- notification for comment with ID 674171192 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]

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in this PR)
generoso - Linux centos linux 8.2.2004, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/395f9184a7d135f5f2cc3b188a368eac for a full test report.

[boegel]

@smoors This should be good to go now?

[smoors]

@boegel in #11090 there's also 'openmp': False in toolchainopts and this:

# Hard to make charm build the mpi version with gcc on POWER, so we don't currently try.
charm_arch = "mpi-linux-x86_64"

just to be sure, are these not needed/useful in the 202a toolchain versions?

[boegel]

@smoors fixed!

[lexming]

Test report by @lexming
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in this PR)
node307.hydra.os - Linux centos linux 7.7.1908, x86_64, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz, Python 2.7.5
See https://gist.github.com/39ff6f627b5e0c9e3a48f1946a2a76b4 for a full test report.

[lexming]

Test report by @lexming
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in this PR)
node106.hydra.os - Linux centos linux 7.7.1908, x86_64, Intel(R) Xeon(R) CPU E5-2680 v2 @ 2.80GHz, Python 2.7.5
See https://gist.github.com/1f55da85db77e51eb4017705268e8ac3 for a full test report.

[lexming]

LGTM

[lexming]

Going in, thanks @boegel !