Source: openmolcas Version: 19.11-5 X-Debbugs-CC: debian...@lists.debian.org Severity: serious User: debian...@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
signature.asc
Description: OpenPGP digital signature
