{bio}[foss/2021a] AlphaFold v2.1.1 w/ Python 3.9.5 (+ CUDA 11.3.1)

[branfosj]

(created using eb --new-pr)

• {tools}[foss/2021a] jax v0.2.24 w/ Python 3.9.5 + with/without CUDA v11.3.1 #14334

[branfosj]

Test report by @branfosj
FAILED
Build succeeded for 2 out of 4 (1 easyconfigs in total)
bear-pg0211u08b.bear.cluster - Linux RHEL 8.3, x86_64, Intel(R) Xeon(R) Gold 6248 CPU @ 2.50GHz (cascadelake), Python 3.6.8
See https://gist.github.com/6378bf770aa9fdfca08d483b3f47bb96 for a full test report.

edit: tensorflow ran out of memory when testing

[boegel]

Test report by @boegel
FAILED
Build succeeded for 1 out of 2 (2 easyconfigs in total)
node3900.accelgor.os - Linux RHEL 8.4, x86_64, AMD EPYC 7413 24-Core Processor (zen2), 1 x NVIDIA NVIDIA A100-SXM4-80GB, 470.82.01, Python 3.6.8
See https://gist.github.com/7889fd93dbbe36e2ea0f670350fa96f3 for a full test report.

[branfosj]

Test report by @branfosj
SUCCESS
Build succeeded for 2 out of 2 (1 easyconfigs in total)
bear-pg0211u08b.bear.cluster - Linux RHEL 8.3, x86_64, Intel(R) Xeon(R) Gold 6248 CPU @ 2.50GHz (cascadelake), Python 3.6.8
See https://gist.github.com/17e9774ccf447b4d6204ce734b84d743 for a full test report.

[branfosj]

Test report by @branfosj
SUCCESS
Build succeeded for 21 out of 21 (1 easyconfigs in total)
bear-pg0103u01a.bear.cluster - Linux RHEL 8.5, x86_64, Intel(R) Xeon(R) Gold 6330 CPU @ 2.00GHz (icelake), 2 x NVIDIA NVIDIA A100-PCIE-40GB, 470.57.02, Python 3.6.8
See https://gist.github.com/d1a7bccce52cc457e10bbaf3f8eeb503 for a full test report.

[branfosj]

Test report by @branfosj
SUCCESS
Build succeeded for 21 out of 21 (1 easyconfigs in total)
bear-pg0103u04a.bear.cluster - Linux RHEL 8.5, x86_64, Intel(R) Xeon(R) Gold 6330 CPU @ 2.00GHz (icelake), 2 x NVIDIA NVIDIA A30, 470.57.02, Python 3.6.8
See https://gist.github.com/a513bd78b32d05a55938cff9acc81db4 for a full test report.

[boegel]

Test report by @boegel
FAILED
Build succeeded for 1 out of 2 (2 easyconfigs in total)
node3908.accelgor.os - Linux RHEL 8.4, x86_64, AMD EPYC 7413 24-Core Processor (zen2), 1 x NVIDIA NVIDIA A100-SXM4-80GB, 470.82.01, Python 3.6.8
See https://gist.github.com/5f1bc03f11c88a2e8fba07af8082382b for a full test report.

[akesandgren]

Should this get updated to AlphaFold 2.1.2 while we're at it?

[boegel]

There's a PR for AlphaFold v2.1.2 at #14905 (with foss*/2020b though)

[boegel]

@branfosj Since only the non-CUDA easyconfig is problematic here, shall we fork off the CUDA one into a separate PR to get it merged?

[branfosj]

@boegel I'll generate two PRs for 2.1.2 (2021a with and without CUDA) and then close this PR.

[branfosj]

replaced by #14985 and #14986