{chem}[intel/2020a] CP2K v7.1, libxsmm v1.16.1, libxc-4.3.4 #10714

boegel · 2020-05-28T18:40:21Z

(created using eb --new-pr)

requires easybuilders/easybuild-easyblocks#2069 + #11099 (Libint)

easybuild/easyconfigs/c/CP2K/CP2K-7.1-intel-2019b.eb

Co-authored-by: Mikael Öhman <micketeer@gmail.com>

…build-easyconfigs into 20200528204010_new_pr_CP2K71

boegel · 2020-08-12T17:26:47Z

Test report by @boegel
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in this PR)
node3402.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/c0f9249cbf3777728df171796306fcfa for a full test report.

boegel · 2020-08-12T19:35:24Z

Test report by @boegel
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in this PR)
node3103.skitty.os - Linux centos linux 7.8.2003, x86_64, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/3121b823b92a43ddd8341c216ae224b4 for a full test report.

boegel · 2020-08-12T22:35:21Z

Test report by @boegel
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in this PR)
generoso-x-1 - 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/cdb314fd8bd56a6dde22559184cf95ce for a full test report.

boegel · 2020-08-13T09:48:16Z

Test report by @boegel
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in this PR)
node2612.swalot.os - Linux centos linux 7.8.2003, x86_64, Intel(R) Xeon(R) CPU E5-2660 v3 @ 2.60GHz (haswell), Python 2.7.5
See https://gist.github.com/39202e9bb4c1c006520942df9f367f77 for a full test report.

smoors · 2020-08-13T17:34:43Z

Test report by @smoors
FAILED
Build succeeded for 4 out of 6 (3 easyconfigs in this PR)
node254.hydra.os - Linux centos linux 7.7.1908, x86_64, Intel(R) Xeon(R) CPU E5-2683 v4 @ 2.10GHz (broadwell), Python 2.7.5
See https://gist.github.com/5f5e49c4e0a5dafd00213c3e6e329d10 for a full test report.

boegel · 2020-08-13T20:19:13Z

@smoors A bunch of failing tests for libxc, several with timeouts: 99% tests passed, 12 tests failed out of 20302...

…asyconfigs into 20200528204010_new_pr_CP2K71

smoors · 2020-08-13T21:14:10Z

Test report by @smoors
FAILED
Build succeeded for 1 out of 3 (3 easyconfigs in this PR)
node368.hydra.os - Linux centos linux 7.7.1908, x86_64, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz (skylake_avx512), Python 2.7.5
See https://gist.github.com/36fdd851bdf334eef8b3759eff3ad6e9 for a full test report.

smoors · 2020-08-14T07:50:31Z

@boegel the failed tests are due to the timeouts as you can see:

The following tests FAILED:
1917 - lda_c_xalpha-BrOH+-unpol-0-run (Timeout)
1918 - lda_c_xalpha-BrOH+-unpol-0-check (Failed)
3441 - gga_x_cap-Li-unpol-0-run (Timeout)
3442 - gga_x_cap-Li-unpol-0-check (Failed)
4741 - gga_x_mb88-BrOH-pol-0-run (Timeout)
4742 - gga_x_mb88-BrOH-pol-0-check (Failed)
5339 - gga_x_pbe_sol-Li-pol-1-run (Timeout)
5340 - gga_x_pbe_sol-Li-pol-1-check (Failed)
13709 - mgga_x_vt84-BrOH+-pol-1-run (Timeout)
13710 - mgga_x_vt84-BrOH+-pol-1-check (Failed)
18839 - hyb_mgga_x_m05_2x-H-unpol-0-run (Timeout)
18840 - hyb_mgga_x_m05_2x-H-unpol-0-check (Failed)

with the following patch all tests pass for me:

diff -ur libxc-4.3.4.orig/testsuite/CMakeLists.txt libxc-4.3.4/testsuite/CMakeLists.txt
--- libxc-4.3.4.orig/testsuite/CMakeLists.txt	2019-01-25 15:47:40.000000000 +0100
+++ libxc-4.3.4/testsuite/CMakeLists.txt	2020-08-13 23:34:08.091740000 +0200
@@ -42,7 +42,7 @@
         set(test "${func}-${system}-${spin}-${order}")
         add_test(NAME ${test}-run
                  COMMAND xc-regression ${func} ${nspin} ${order} ${CMAKE_CURRENT_SOURCE_DIR}/input/${system} ${CMAKE_CURRENT_BINARY_DIR}/workdir/${_sdir}/${refname})
-        set_tests_properties(${test}-run PROPERTIES TIMEOUT 1)
+        set_tests_properties(${test}-run PROPERTIES TIMEOUT 20)
 
         # checke the tests values against the reference values
         add_test(NAME ${test}-check

I guess it does not hurt to add this patch?

smoors · 2020-08-14T07:54:38Z

the timeouts themselves could be due to our shared storage being temporarily unresponsive.

boegel · 2020-08-14T08:24:48Z

@pouillon Thoughts on increased the timeout in the libxc tests to be a bit more forgiving w.r.t. slow filesystems?

boegel · 2020-08-14T10:00:09Z

@migueldiascosta failed due to existing lock dir :)

migueldiascosta · 2020-08-14T11:45:45Z

Test report by @migueldiascosta
SUCCESS
Build succeeded for 3 out of 3 (3 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/3810f7b9d1d24553bd8c6e5a2113650a for a full test report.

boegel · 2020-08-14T15:32:13Z

@migueldiascosta What's the tally on the regression test on your AMD Epyc system? Look for Summary in the CP2K log...

Here it is for my test installations, same results on Haswell/Skylake/Cascade Lake:

--------------------------------- Summary --------------------------------
Number of FAILED  tests 1
Number of WRONG   tests 8
Number of CORRECT tests 3253
Number of NEW     tests 8
Total number of   tests 3270
--------------------------------------------------------------------------
Number of memory  leaks 0

(some CP2K tests always fail, and it's difficult to tell which ones are fine to ignore, but the fact that the results are identical across systems is encouraging)

migueldiascosta · 2020-08-14T22:04:26Z

@boegel same summary on AMD Epyc (so at least a test checking the number of failed/wrong tests would pass :p )

smoors · 2020-08-17T09:42:21Z

Test report by @smoors
FAILED
Build succeeded for 1 out of 3 (3 easyconfigs in this PR)
node254.hydra.os - Linux centos linux 7.7.1908, x86_64, Intel(R) Xeon(R) CPU E5-2683 v4 @ 2.10GHz (broadwell), Python 2.7.5
See https://gist.github.com/5acce1741a1c2020a8b333d905bcf0c0 for a full test report.

smoors · 2020-08-17T10:25:22Z

I'll submit a test for CP2K only (after installing libxc with the above patch applied).

smoors · 2020-08-17T12:25:57Z

Test report by @smoors
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
node252.hydra.os - Linux centos linux 7.7.1908, x86_64, Intel(R) Xeon(R) CPU E5-2650 v4 @ 2.20GHz (broadwell), Python 2.7.5
See https://gist.github.com/b4d21e8a92e8536e42a841a1b91c53b6 for a full test report.

smoors · 2020-08-17T14:17:48Z

I get exactly the same failed/wrong tests:

Number of FAILED  tests 1
Number of WRONG   tests 8
Number of CORRECT tests 3253
Number of NEW     tests 8
Total number of   tests 3270
--------------------------------------------------------------------------
Number of memory  leaks 0

boegel · 2020-08-17T14:18:14Z

@smoors Shall we apply that libxc patch in a different PR?

smoors · 2020-08-17T14:19:21Z

@smoors Shall we apply that libxc patch in a different PR?

fine, I'll write the PR.

smoors

lgtm

suggested change done

smoors · 2020-08-17T14:50:36Z

Going in, thanks @boegel!

{chem}[intel/2019b] CP2K v7.1, Libint v2.6.0, libxsmm v1.15 (WIP)

b338378

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boegel added this to the 4.x milestone May 28, 2020

configure Libint as required by CP2K, tag it with lmax-7 versionsuffix

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Micket previously requested changes May 29, 2020

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easybuild/easyconfigs/c/CP2K/CP2K-7.1-intel-2019b.eb Outdated Show resolved Hide resolved

use https homepage in CP2K easyconfig

82d3cb7

Co-authored-by: Mikael Öhman <micketeer@gmail.com>

easybuilders deleted a comment from boegelbot Jun 1, 2020

boegel added 2 commits August 12, 2020 13:38

udpate to CP2K 7.1 built with intel/2020a (Libint easyconfig moved to e…

03dc133

…asybuilders#11099)

Merge branch '20200528204010_new_pr_CP2K71' of github.com:boegel/easy…

8049aee

…build-easyconfigs into 20200528204010_new_pr_CP2K71

boegel changed the title ~~{chem}[intel/2019b] CP2K v7.1, Libint v2.6.0, libxsmm v1.15 (WIP)~~ {chem}[intel/2019b] CP2K v7.1, libxsmm v1.16.1 Aug 13, 2020

boegel changed the title ~~{chem}[intel/2019b] CP2K v7.1, libxsmm v1.16.1~~ {chem}[intel/2020a] CP2K v7.1, libxsmm v1.16.1, libxc-4.3.4 Aug 13, 2020

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

e881af9

…asyconfigs into 20200528204010_new_pr_CP2K71

boegel mentioned this pull request Aug 14, 2020

{geo}[foss/2019b] WRF v4.1.3 #11078

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mboisson mentioned this pull request Aug 17, 2020

Suboptimal libxsmm ? #11125

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smoors approved these changes Aug 17, 2020

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smoors modified the milestones: 4.x, next release (4.2.3?) Aug 17, 2020

smoors merged commit b12804e into easybuilders:develop Aug 17, 2020

boegel deleted the 20200528204010_new_pr_CP2K71 branch August 18, 2020 19:51

boegel mentioned this pull request Sep 23, 2020

collapse 2020a branch into develop #10753

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{chem}[intel/2020a] CP2K v7.1, libxsmm v1.16.1, libxc-4.3.4 #10714

{chem}[intel/2020a] CP2K v7.1, libxsmm v1.16.1, libxc-4.3.4 #10714

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{chem}[intel/2020a] CP2K v7.1, libxsmm v1.16.1, libxc-4.3.4 #10714

{chem}[intel/2020a] CP2K v7.1, libxsmm v1.16.1, libxc-4.3.4 #10714

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