[Debichem-devel] Bug#961704: openmolcas: autopkgtest arm64 failure: Program aborted

[Paul Gevers]

Source: openmolcas
Version: 19.11-5
X-Debbugs-CC: debian-ci at lists.debian.org
Severity: serious
User: debian-ci at lists.debian.org
Usertags: fails-always

Dear maintainer(s),

You recently added an autopkgtest to your package openmolcas, great.
However, it fails on arm64. Currently this failure is blocking the
migration to testing [1]. Can you please investigate the situation and
fix it?

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

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/5556537/log.gz

************************************************************************
A total of 1 test(s) failed, with 1 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
Note: The following floating-point exceptions are signalling:
IEEE_UNDERFLOW_FLAG
Note: The following floating-point exceptions are signalling:
IEEE_UNDERFLOW_FLAG
Note: The following floating-point exceptions are signalling:
IEEE_UNDERFLOW_FLAG
Note: The following floating-point exceptions are signalling:
IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG
Note: The following floating-point exceptions are signalling:
IEEE_UNDERFLOW_FLAG
[ process      0]: xquit (rc =    128): _INTERNAL_ERROR_

Program aborted. Backtrace:
#0  0xffff9a864c3b
#1  0xffff9a8657d3
#2  0xffff9a95c1fb
#3  0xaaaadd875053
#4  0xaaaadd791787
#5  0xaaaadd78d147
#6  0xaaaadd714d7b
#7  0xaaaadd71324b
#8  0xaaaadd67fa5f
#9  0xaaaadd69fdff
#10  0xaaaadd6a1067
#11  0xaaaadd68ff6f
#12  0xaaaadd66427f
#13  0xffff9a5d62eb
#14  0xaaaadd6642df
----> 001.out:
      Total number of orbitals       2   0   0   0
      Number of basis functions      2   0   0   0
--

      Molecular charge                           0.000


      The same grid will be used for all iterations.

++    Optimization specifications:
      ----------------------------

      SCF Algorithm: Conventional USCF
      D(i)-D(i-1) density differences are used
      Number of density matrices in core                5
      Maximum number of NDDO SCF iterations           400
      Maximum number of HF SCF iterations             400
      Threshold for SCF energy change            0.10E-08
      Threshold for density matrix               0.10E-03
      Threshold for Fock matrix                  0.15E-03
      Threshold for linear dependence            0.10E-08
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.75E-01
      Threshold for Norm(delta) (QNR/C2DIIS)     0.20E-04
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: UHFORB
--

      Detected old SCF orbitals



++ Convergence information
                               UHF B3LYP      iterations: Energy and
convergence statistics

Iter     Tot. B3LYP      One-elec.       Two-elec.     Energy      Max
Dij or  Max Fij      DNorm      TNorm      AccCon     Time
         Energy          Energy          Energy        Change      Delta
Norm                                                in Sec.
 !!! WARNING !!!
 NANs encountered

  The numbers in the array will now be checked.
  There are                     3  elements.
  Element nr.                    1  is                        NaN
  Element nr.                    2  is                        NaN
  Element nr.                    3  is                        NaN
 There were a total of                     3  NANs
--- Stop Module: scf at Tue May 19 03:23:44 2020 /rc=_RC_INTERNAL_ERROR_ ---

>>> END FOREACH

    Timing: Wall=18.67 User=17.69 System=19.17

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