Bug#948909: cp2k: test failure on armhf and i386 with libint2

2020-11-17 Thread Graham Inggs 
Control: severity -1 important

Downgrading severity since the autopkgtests are now passing [1][2] and
no longer blocking migration.


[1] https://ci.debian.net/packages/c/cp2k/testing/armhf/
[2] https://ci.debian.net/packages/c/cp2k/testing/i386/

Bug#948909: cp2k: test failure on armhf and i386 with libint2

2020-01-14 Thread 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]:

>>> /<>/tools/regtesting/../..//TEST-Linux-armv7l-gfortran-popt-2019-08-30_01-25-24/tests/QS/regtest-mp2-grad
H2O_grad_mme.inp
-17.00943579450 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
<<< 
/<>/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:

>>> /<>/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)
<<< 
/<>/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