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stop using lowopt in libxc 4.2.3 easyconfigs#7115

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akesandgren merged 2 commits intoeasybuilders:developfrom
boegel:libxc_lowopt
Nov 6, 2018
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stop using lowopt in libxc 4.2.3 easyconfigs#7115
akesandgren merged 2 commits intoeasybuilders:developfrom
boegel:libxc_lowopt

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@boegel boegel commented Nov 4, 2018 •
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It seems like the enforcing lowopt for recent libxc versions, which was added in #4199, is no longer required with libxc 4.2.3.

We're not We are running make check, which should be sufficient to catch any problems with compiling with -O2 (defaultopt) rather than -O1 (lowopt).

cc @akesandgren, @tovrstra (cfr. #4199), @migueldiascosta (cfr. #5250)

@boegel boegel added the change label Nov 4, 2018
@boegel boegel added this to the 3.8.0 milestone Nov 4, 2018
@boegel boegel requested a review from akesandgren November 4, 2018 15:00
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akesandgren commented Nov 4, 2018

@boegel "We're not running make check"?? We are running make check.

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boegel commented Nov 4, 2018

@akesandgren Oops, Sunday afternoon brain fart... Fixed in PR description.

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boegel commented Nov 4, 2018

Test report by @boegel
SUCCESS
Build succeeded for 9 out of 9 (5 easyconfigs in this PR)
node3130.skitty.os - Linux centos linux 7.5.1804, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz, Python 2.7.5
See https://gist.github.com/5d094f9187eb380e3d848b664b3a5847 for a full test report.

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boegel commented Nov 4, 2018

Test report by @boegel
SUCCESS
Build succeeded for 5 out of 5 (5 easyconfigs in this PR)
node2400.golett.os - Linux centos linux 7.5.1804, Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz, Python 2.7.5
See https://gist.github.com/362722d607a618b271868e9c8da50e1d for a full test report.

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boegel commented Nov 4, 2018

Test report by @boegel
FAILED
Build succeeded for 4 out of 5 (5 easyconfigs in this PR)
node2073.delcatty.os - Linux centos linux 7.5.1804, Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz, Python 2.7.5
See https://gist.github.com/317ab8e93571e102542aa19fd2a81eae for a full test report.

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boegel commented Nov 4, 2018

More info for failing make check for libxc-4.2.3-gimkl-2017a.eb on Intel Sandy Bridge (from testsuite/test-suite.log):

* mgga_x_b00                     Li           1        vxc
2 0 4.4333808900e+256 -1.9597684224e+00 1.000000e+00

2 1 6.2976726689e+251 0.0000000000e+00 1.000000e+00

2 2 1.6361078443e+253 0.0000000000e+00 1.000000e+00

2 3 -6.5444313773e+253 -4.5664700550e-02 1.000000e+00

3 0 5.5501858511e+254 -2.4022477938e+00 1.000000e+00

3 1 2.6979913163e+252 0.0000000000e+00 1.000000e+00

3 2 2.3456742475e+253 0.0000000000e+00 1.000000e+00

3 3 -9.3826969900e+253 6.1465768638e-02 1.000000e+00

4 0 -2.7423387624e+255 -4.3927352504e-01 1.000000e+00

4 1 5.7748027454e+254 0.0000000000e+00 1.000000e+00

4 2 6.9474540892e+253 0.0000000000e+00 1.000000e+00

4 3 -2.7789816357e+254 -2.3030456703e-02 1.000000e+00

5 0 2.5412629950e+254 -1.5815394361e-01 1.000000e+00

5 1 2.3795219844e+256 0.0000000000e+00 1.000000e+00

5 2 2.2843416276e+254 0.0000000000e+00 1.000000e+00

5 3 -9.1373665105e+254 -6.7787655709e-01 1.000000e+00

6 0 -2.7191743577e+254 -5.9905856975e-02 1.000000e+00

6 1 6.4427935338e+257 0.0000000000e+00 1.000000e+00

6 2 3.8519473844e+254 0.0000000000e+00 1.000000e+00

6 3 -1.5407789538e+255 -1.8051804720e-01 1.000000e+00

7 0 -9.6783057427e+256 -2.2418533527e-01 1.000000e+00

7 1 2.7434667457e+260 0.0000000000e+00 1.000000e+00

7 2 2.0151213308e+255 0.0000000000e+00 1.000000e+00

7 3 -8.0604853233e+255 -5.2085604397e-12 1.000000e+00

8 0 -1.4421572934e+258 -5.9645065810e-02 1.000000e+00

8 1 2.7474641277e+267 0.0000000000e+00 1.000000e+00

8 2 1.1335985538e+257 0.0000000000e+00 1.000000e+00

8 3 -4.5343942154e+257 -2.7070395604e-29 1.000000e+00
     FAIL

Not sure why that problem only occurs on Intel Sandy Bridge, and not on Haswell or Skylake...

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akesandgren commented Nov 5, 2018

That's odd. Does it always happen?

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migueldiascosta commented Nov 5, 2018

Test report by @migueldiascosta
SUCCESS
Build succeeded for 5 out of 5 (5 easyconfigs in this PR)
grc-cluster1 - Linux centos 6.10, Intel(R) Xeon(R) CPU E5-2640 0 @ 2.50GHz, Python 2.7.14
See https://gist.github.com/d278607c561ab0464dffdc3642b4c9f1 for a full test report.

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boegel commented Nov 5, 2018

Test report by @boegel
FAILED
Build succeeded for 4 out of 5 (5 easyconfigs in this PR)
node2068.delcatty.os - Linux centos linux 7.5.1804, Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz, Python 2.7.5
See https://gist.github.com/5c0c1e34ba94783ad62fcc37485482d0 for a full test report.

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boegel commented Nov 5, 2018

@akesandgren Looks consistent... :(

I can roll back the change for libxc-4.2.3-gimkl-2017a.eb, and only drop lowopt for recent toolchai n (2017b or newer)?

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akesandgren commented Nov 5, 2018

So it's only for gimkl/2017a it happens? Then I'd say revert that one and leave the others.

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boegel commented Nov 5, 2018

Testing again on a full node, previous tests were on a partial node (4 cores, 16GB of RAM), maybe that makes the tests fail?

As @migueldiascosta pointed out, his test was also on Intel Sandy Bridge, and it worked fine there...

If the tests fail again for libxc-4.2.3-gimkl-2017a.eb using a full workernode, I'll indeed roll back the change only for libxc-4.2.3-gimkl-2017a.eb so we can move forward.

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boegel commented Nov 5, 2018

Test report by @boegel
FAILED
Build succeeded for 4 out of 5 (5 easyconfigs in this PR)
node2128.delcatty.os - Linux centos linux 7.5.1804, Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz, Python 2.7.5
See https://gist.github.com/d9d9ab4599d8e79778a42316a06dca37 for a full test report.

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boegel commented Nov 5, 2018

Test report by @boegel
SUCCESS
Build succeeded for 4 out of 4 (4 easyconfigs in this PR)
node2042.delcatty.os - Linux centos linux 7.5.1804, Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz, Python 2.7.5
See https://gist.github.com/03d83250373c84ad97742ab1184a3211 for a full test report.

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akesandgren approved these changes Nov 6, 2018
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LGTM

@akesandgren akesandgren merged commit c2fac27 into easybuilders:develop Nov 6, 2018
@boegel boegel deleted the libxc_lowopt branch November 6, 2018 07:39
@guacke guacke mentioned this pull request Jun 6, 2019
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