[Debichem-devel] Bug#948909: cp2k: test failure on armhf and i386 with libint2

[Graham Inggs]

Source: cp2k
Version: 6.1-3

Hi Maintainer

Since switching from libint to libint2 in cp2k 6.1-3, the builds on
armhf and i386 have been showing many failures similar to the
following [1]:

>>> /<<PKGBUILDDIR>>/tools/regtesting/../..//TEST-Linux-armv7l-gfortran-popt-2019-08-30_01-25-24/tests/QS/regtest-mp2-grad
    H2O_grad_mme.inp
-17.009435791111450 WRONG RESULT TEST 11
    H2O_grad_gpw.inp
-17.009438010751882 WRONG RESULT TEST 11
    H2_H2_no_freeHFX.inp
-2.162446182026327 WRONG RESULT TEST 11
    O2_dyn.inp
-31.567228044775145 WRONG RESULT TEST 11
    O2_dyn_mme.inp
0.62021303 WRONG RESULT TEST 72
    CH3_dyn_screen.inp
-1.212827895702908         RUNTIME FAIL
    MOM_MP2_geoopt.inp
                  RUNTIME FAIL
    H2O_MD_mme.inp
-16.988940006837016 WRONG RESULT TEST 11
<<< /<<PKGBUILDDIR>>/tools/regtesting/../..//TEST-Linux-armv7l-gfortran-popt-2019-08-30_01-25-24/tests/QS/regtest-mp2-grad
(1 of 44) done in 1442.00 sec


While in cp2k 6.1-2, the tests were successful:

>>> /<<PKGBUILDDIR>>/tools/regtesting/../..//TEST-Linux-armv8l-gfortran-popt-2019-01-06_19-32-47/tests/QS/regtest-mp2-grad
    H2O_grad_mme.inp
-17.082601806493159     OK (  28.72 sec)
    H2O_grad_gpw.inp
-17.082584774559344     OK (  50.95 sec)
    H2_H2_no_freeHFX.inp
-2.307711033963892     OK (  11.69 sec)
    O2_dyn.inp
-31.653804574524692     OK (  58.83 sec)
    O2_dyn_mme.inp
0.62545274     OK (  35.40 sec)
    CH3_dyn_screen.inp
-6.789978942488044     OK ( 116.33 sec)
    MOM_MP2_geoopt.inp
-16.795829131325231     OK ( 124.18 sec)
    H2O_MD_mme.inp
-17.056807611536009     OK (  21.78 sec)
<<< /<<PKGBUILDDIR>>/tools/regtesting/../..//TEST-Linux-armv8l-gfortran-popt-2019-01-06_19-32-47/tests/QS/regtest-mp2-grad
(1 of 44) done in 451.00 sec


These test failures also cause an autopkgtest regression in Ubuntu [3]
preventing migration.

Do you have any ideas?  One option may just be to fail the build on
test failure and request removal of armhf and i386 binaries.

Regards
Graham


[1] https://buildd.debian.org/status/fetch.php?pkg=cp2k&arch=armhf&ver=6.1-2&stamp=1546805376&raw=0
[2] https://buildd.debian.org/status/fetch.php?pkg=cp2k&arch=armhf&ver=6.1-3&stamp=1567136252&raw=0
[3] http://autopkgtest.ubuntu.com/packages/c/cp2k/focal/armhf