[Debichem-devel] Bug#1008212: openmolcas: autopkgtest regression: SIGABRT

[Paul Gevers]

Source: openmolcas
Version: 22.02-1
Severity: serious
User: debian-ci at lists.debian.org
Usertags: regression

Dear maintainer(s),

With a recent upload of openmolcas the autopkgtest of openmolcas fails 
in testing when that autopkgtest is run with the binary packages of 
openmolcas from unstable. It passes when run with only packages from 
testing. In tabular form:

                        pass            fail
openmolcas             from testing    22.02-1
all others             from testing    from testing

I copied some of the output at the bottom of this report.

Currently this regression is blocking the migration to testing [1]. Can 
you please investigate the situation and fix it?

More information about this bug and the reason for filing it can be found on
https://wiki.debian.org/ContinuousIntegration/RegressionEmailInformation

Paul

[1] https://qa.debian.org/excuses.php?package=openmolcas

https://ci.debian.net/data/autopkgtest/testing/amd64/o/openmolcas/20265826/log.gz

Running test standard: 000... (5%) OK
Running test standard: 001... (10%) Failed! (scf)
Running test standard: 002... (15%) Failed! (scf)
Running test standard: 004... (21%) OK
Running test standard: 005... (26%) OK
Running test standard: 006... (31%) OK
Running test standard: 009... (36%) OK
Running test standard: 010... (42%) OK
Running test standard: 011... (47%) OK
Running test standard: 012... (52%) OK
Running test standard: 014... (57%) OK
Running test standard: 015... (63%) OK
Running test standard: 016... (68%) OK
Running test standard: 019... (73%) OK
Running test standard: 023... (78%) OK
Running test standard: 025... (84%) OK
Running test standard: 026... (89%) OK
Running test standard: 028... (94%) OK
Running test standard: 029... (100%) OK
************************************************************************
A total of 2 test(s) failed, with 2 critical failure(s).
************************************************************************
Please check the directory:
   failed
for the .out/.err files of the failed tests,
and check the submit directory:
   tmp
for the working directories of the last run.

----> 001.err:
Note: The following floating-point exceptions are signalling: 
IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
scf.exe: functionals.c:287: xc_func_init: Assertion 
`nspin==XC_UNPOLARIZED || nspin==XC_POLARIZED' failed.

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
#0  0x7feb89b378d2 in ???
#1  0x7feb89b36a65 in ???
#2  0x7feb897c691f in ???
#3  0x7feb897c68a1 in raise
#4  0x7feb897b0545 in abort
#5  0x7feb897b042e in ???
#6  0x7feb897bf221 in __assert_fail
#7  0x7feb88c71692 in xc_func_init
#8  0x7feb89de64ed in __xc_f03_lib_m_MOD_xc_f03_func_init
#9  0x5648b32a5b76 in ???
#10  0x5648b32a666a in ???
#11  0x5648b32a66e8 in ???
#12  0x5648b3192cca in ???
#13  0x5648b317b80c in ???
#14  0x5648b3156f46 in ???
#15  0x5648b3156cf6 in ???
#16  0x7feb897b17fc in __libc_start_main
#17  0x5648b3156d49 in ???
#18  0xffffffffffffffff in ???
----> 001.out:
       Basis functions           11    4   11    4


   Input file to MOLDEN was generated!

--- Stop Module: seward at Wed Mar 23 07:16:03 2022 /rc=_RC_ALL_IS_WELL_ ---
--- Module seward spent 1 second ---
--- Start Module: check at Wed Mar 23 07:16:03 2022 ---
--- Stop Module: check at Wed Mar 23 07:16:03 2022 
/rc=_RC_NOT_AVAILABLE_ ---

Checking results:
All values match the reference

>>> EXPORT DFT = BLYP

*** symbolic link created: INPORB -> standard__001.GssOrb
--- Start Module: scf at Wed Mar 23 07:16:03 2022 ---

-- Input validation for scf
lxml python module not found, no validation possible
--
The total execution time is limited to 600 seconds.

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                                 &SCF

                                    only a single process is used
                       available to each process: 2.0 GB of memory, 56 
threads
                                              pid: 2065
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 
###############################################################################
 
###############################################################################
  ### 
       ###
  ### 
       ###
  ###     Minimized-density-differences option turned off! 
       ###
  ### 
       ###
  ### 
       ###
 
###############################################################################
 
###############################################################################
--- Stop Module: scf at Wed Mar 23 07:16:03 2022 /rc=-6 ---

>>> END FOREACH

.########################.
.# Non-zero return code #.
.########################.

     Timing: Wall=2.06 User=9.06 System=10.82
autopkgtest [07:18:59]: test testsuite.sh

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