On 2026-01-07 11:29, Simon Richter wrote:
Hi,
On 1/7/26 5:57 AM, Sébastien Villemot wrote:
If you have the time, could you possibly also check that the two other
autopkgtest regressions (in src:gemma and src:openmolcas) are also
tolerance-related? (see https://tracker.debian.org/pkg/openblas for
the
list of autopkgtest regressions)
Other possible causes:
- IBM vs IEEE ldbl ABI
- -march=native or -mtune=native
Especially the latter sometimes does surprising things.
Simon
For src:gemma, the autopkgtest failure on ppc64el occurs during the
eigen-decomposition step.
The run reports a warning about many eigenvalues close to zero, followed
by an LU decomposition failure in GSL/LAPACK.
The failure is triggered in the following code path:
// LU decomposition.
void LUDecomp(gsl_matrix *LU, gsl_permutation *p, int *signum) {
// debug_msg("entering");
enforce_gsl(gsl_linalg_LU_decomp(LU, p, signum));
return;
}
For src:openmolcas, the autopkgtest failures on ppc64el are limited to
CASPT2 tests (standard tests 009, 010 and hdf5 test 601).
The logs show floating-point exceptions (IEEE invalid, divide-by-zero,
underflow) followed by CASPT2 convergence failures (_NOT_CONVERGED_ /
_INTERNAL_ERROR_).
All non-CASPT2 tests complete successfully. The CASPT2 output itself
indicates numerical instability and suggests increasing
linear-dependence thresholds.
I have attached the relevant .out and .err files from the failing tests
for reference
Running test standard: 005... (26%) OK
Running test standard: 006... (31%) OK
Running test standard: 009... (36%) Failed! (caspt2)
Running test standard: 010... (42%) Failed! (caspt2)
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: 019... (68%) OK
Running test standard: 023... (73%) OK
Running test standard: 025... (78%) OK
Running test standard: 026... (84%) OK
Running test standard: 028... (89%) OK
Running test standard: 029... (94%) OK
Running test hdf5: 601... (100%) Failed! (caspt2)
----> 009.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_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG
[ process 0]: xquit (rc = 96): _NOT_CONVERGED_
Note: The following floating-point exceptions are signalling:
IEEE_UNDERFLOW_FLAG
----> 009.out:
ATVX 3 Mu3.0001 Se3.004 -0.00118554
-0.00099545 -0.05076084 0.00005053
.....
.....
Total nr of CASPT2 parameters:
Before reduction: 1582
After reduction: 1488
Computing the right-hand side (RHS) elements
--------------------------------------------
Using conventional MKRHS algorithm
Variance of |WF0>: 0.0892508119
The contributions to the second order correlation energy in atomic
units.
-----------------------------------------------------------------------------------------------------------------------------
IT. VJTU VJTI ATVX AIVX VJAI
BVAT BJAT BJAI TOTAL RNORM
-----------------------------------------------------------------------------------------------------------------------------
1 -0.000526 -0.001147 -0.005220 -0.005485 -0.000292
-0.009164 -0.001570 -0.000613 -0.024018 0.043402
SIGMA D. ICASE1,ISYM1: 1 1
ICASE2,ISYM2: 14 5
Colossal value detected in SIGMA.
This implies that the thresholds used for linear
dependence removal must be increased.
Present values, THRSHN, THRSHS: 1.0000000000000000E-010
1.0000000000000000E-008
Use keyword THRESHOLD in input to increase these
values and then run again.
--- Stop Module: caspt2 at Thu Jan 8 04:02:30 2026 /rc=-6 ---
Thanks,
Trupti
************************************************************************
A total of 3 test(s) failed, with 3 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.
Running test standard: 000... (5%) OK
Running test standard: 001... (10%) OK
Running test standard: 002... (15%) OK
Running test standard: 004... (21%) OK
Running test standard: 005... (26%) OK
Running test standard: 006... (31%) OK
Running test standard: 009... (36%) Failed! (caspt2)
Running test standard: 010... (42%) Failed! (caspt2)
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: 019... (68%) OK
Running test standard: 023... (73%) OK
Running test standard: 025... (78%) OK
Running test standard: 026... (84%) OK
Running test standard: 028... (89%) OK
Running test standard: 029... (94%) OK
Running test hdf5: 601... (100%) Failed! (caspt2)
----> 009.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_INVALID_FLAG
IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG
[ process 0]: xquit (rc = 96): _NOT_CONVERGED_
Note: The following floating-point exceptions are signalling:
IEEE_UNDERFLOW_FLAG
----> 009.out:
ATVX 3 Mu3.0001 Se3.004 -0.00118554 -0.00099545
-0.05076084 0.00005053
ATVX 3 Mu3.0012 Se3.004 2.99432210 0.00391761
-0.05870999 -0.00023000
ATVX 3 Mu3.0014 Se3.004 3.57547318 0.00120894
0.08922775 0.00010787
ATVX 3 Mu3.0016 Se3.004 4.03504954 0.00307489
-0.10864547 -0.00033407
ATVX 3 Mu3.0019 Se3.004 4.97356579 0.01915213
-0.03170150 -0.00060715
ATVX 3 Mu3.0020 Se3.004 5.34589079 0.00004878
-0.02731952 -0.00000133
ATVX 3 Mu3.0021 Se3.004 5.45006534 0.00023104
-0.13325030 -0.00003079
ATVX 3 Mu3.0024 Se3.004 6.00937903 0.00396079
0.04763714 0.00018868
ATVX 3 Mu3.0029 Se3.004 6.72789165 0.00098844
0.05890787 0.00005823
ATVX 3 Mu3.0036 Se3.004 7.82639646 0.00488897
0.07113585 0.00034778
ATVX 3 Mu3.0037 Se3.004 8.01718301 -0.00302223
-0.03353135 0.00010134
ATVX 3 Mu3.0038 Se3.004 8.23209629 0.00098193
0.03854705 0.00003785
ATVX 3 Mu3.0041 Se3.004 8.97349630 -0.00950686
-0.20303445 0.00193022
ATVX 3 Mu3.0043 Se3.004 9.61522482 0.00038166
0.03707958 0.00001415
ATVX 3 Mu3.0045 Se3.004 9.94424211 -0.00072684
0.04306330 -0.00003130
ATVX 3 Mu3.0046 Se3.004 10.24923501 -0.00175493
-0.12572198 0.00022063
ATVX 3 Mu3.0047 Se3.004 10.58229674 -0.00084966
0.04139971 -0.00003518
ATVX 3 Mu3.0048 Se3.004 11.16324435 0.00379099
-0.07709948 -0.00029228
ATVX 4 Mu4.0002 Se4.001 -0.21444995 0.00019625
0.00051988 0.00000010
AIVX 1 Mu1.0006 In1.002 Se1.006 3.84571834 -0.11785603
0.03195290 -0.00376584
AIVX 1 Mu1.0004 In1.002 Se1.009 4.66565648 0.00000000
-0.02529957 -0.00000000
AIVX 1 Mu1.0006 In1.002 Se1.013 6.87465967 0.24001908
-0.03816753 -0.00916094
BVATP 1 Mu1.0002 Se1.009 Se1.007 2.91451276 -0.00000000
0.06062941 -0.00000000
BVATP 1 Mu1.0002 Se1.009 Se1.008 3.05786130 0.00000000
0.03870804 0.00000000
BVATP 1 Mu1.0002 Se1.011 Se1.009 4.35790950 0.00000000
-0.06441836 -0.00000000
BVATP 1 Mu1.0002 Se1.012 Se1.009 5.21509130 0.00000000
0.09286231 0.00000000
BVATP 1 Mu1.0003 Se1.012 Se1.009 5.70600924 0.00000000
0.02997481 0.00000000
BVATP 1 Mu1.0002 Se1.014 Se1.009 7.32425080 0.00000000
-0.03497196 -0.00000000
BVATP 2 Mu2.0001 Se2.004 Se1.009 3.89327654 0.02865626
0.05219941 0.00149584
BVATP 2 Mu2.0001 Se2.005 Se1.009 4.47790412 0.02595174
-0.05270456 -0.00136778
BVATP 2 Mu2.0001 Se2.006 Se1.009 5.32263325 -0.00278887
0.03795721 -0.00010586
BVATP 3 Mu3.0001 Se3.004 Se1.009 3.89327654 -0.02865626
0.06836503 -0.00195909
BVATP 3 Mu3.0001 Se3.005 Se1.009 4.47790412 -0.02595174
-0.04277127 0.00110999
BVATP 3 Mu3.0001 Se3.006 Se1.009 5.32263325 0.00278887
0.03814458 0.00010638
BVATM 2 Mu2.0001 Se2.004 Se1.009 3.89776330 0.03323014
0.03285996 0.00109194
BVATM 2 Mu2.0003 Se2.004 Se1.009 6.00407106 0.00235357
-0.02528570 -0.00005951
BVATM 2 Mu2.0001 Se2.005 Se1.009 4.48239088 0.02970242
-0.03872501 -0.00115023
BVATM 2 Mu2.0001 Se2.006 Se1.009 5.32712002 -0.00981863
0.02752345 -0.00027024
BVATM 3 Mu3.0001 Se3.004 Se1.009 3.89776330 -0.03323014
-0.04200100 0.00139570
BVATM 3 Mu3.0001 Se3.005 Se1.009 4.48239088 -0.02970242
0.04641880 -0.00137875
BVATM 3 Mu3.0001 Se3.006 Se1.009 5.32712002 0.00981863
-0.03376632 -0.00033154
BVATM 4 Mu4.0001 Se4.001 Se1.009 3.61293060 0.09379898
-0.02596202 -0.00243521
--
--- Stop Module: caspt2 at Thu Jan 8 04:02:27 2026 /rc=_RC_NOT_CONVERGED_ ---
.#######################.
.# Convergence problem #.
.#######################.
Timing: Wall=3.09 User=2.63 System=0.42
----> 010.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_INVALID_FLAG
IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG
[ process 0]: xquit (rc = 128): _INTERNAL_ERROR_
Program aborted. Backtrace:
#0 0x3fffa16f7c93 in ???
#1 0x3fffa16f938f in ???
#2 0x116647837 in ???
#3 0x11655f37b in ???
#4 0x11655b8ef in ???
#5 0x11644ccbb in ???
#6 0x11644ecaf in ???
#7 0x11642c07f in ???
#8 0x1163fa9cb in ???
#9 0x1163d85a3 in ???
#10 0x1163d74df in ???
#11 0x3fffa13a7223 in ???
#12 0x3fffa13a747b in __libc_start_main
#13 0xffffffffffffffff in ???
----> 010.out:
VJAIM (2) 2 0 0 0.0 0
VJAIM (3) 2 0 0 0.0 0
VJAIM (4) 0 0 0 0.0 0
BVATP (1) 9 27 9 0.28E+04 0
BVATP (2) 4 12 4 0.15E+03 0
BVATP (3) 4 12 4 0.15E+03 0
BVATP (4) 4 4 4 0.41E+03 0
BVATM (1) 3 17 3 24. 0
BVATM (2) 4 12 4 79. 0
BVATM (3) 4 12 4 79. 0
BVATM (4) 4 4 4 0.14E+03 0
BJATP (1) 2 27 2 1.1 0
BJATP (2) 2 12 2 1.1 0
BJATP (3) 2 12 2 1.1 0
BJATP (4) 0 4 0 0.0 0
BJATM (1) 2 17 2 1.1 0
BJATM (2) 2 12 2 1.1 0
BJATM (3) 2 12 2 1.1 0
BJATM (4) 0 4 0 0.0 0
Total nr of CASPT2 parameters:
Before reduction: 1582
After reduction: 1488
Computing the right-hand side (RHS) elements
--------------------------------------------
Using conventional MKRHS algorithm
Variance of |WF0>: 0.0892508119
The contributions to the second order correlation energy in atomic units.
-----------------------------------------------------------------------------------------------------------------------------
IT. VJTU VJTI ATVX AIVX VJAI BVAT
BJAT BJAI TOTAL RNORM
-----------------------------------------------------------------------------------------------------------------------------
1 -0.000526 -0.001147 -0.005220 -0.005485 -0.000292 -0.009164
-0.001570 -0.000613 -0.024018 0.043402
SIGMA D. ICASE1,ISYM1: 1 1
ICASE2,ISYM2: 14 5
Colossal value detected in SIGMA.
This implies that the thresholds used for linear
dependence removal must be increased.
Present values, THRSHN, THRSHS: 1.0000000000000000E-010
1.0000000000000000E-008
Use keyword THRESHOLD in input to increase these
values and then run again.
--- Stop Module: caspt2 at Thu Jan 8 04:02:30 2026 /rc=-6 ---
.########################.
.# Non-zero return code #.
.########################.
Timing: Wall=2.60 User=2.25 System=0.31
----> 601.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_INVALID_FLAG
IEEE_DIVIDE_BY_ZERO 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_INVALID_FLAG
IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG
[ process 0]: xquit (rc = 96): _NOT_CONVERGED_
Note: The following floating-point exceptions are signalling:
IEEE_UNDERFLOW_FLAG
----> 601.out:
ATVX 6 Mu6.0066 Se6.002 4.98444428 0.00017199
-0.02746702 -0.00000472
ATVX 6 Mu6.0068 Se6.002 5.27270502 -0.00564965
0.02564981 -0.00014491
ATVX 6 Mu6.0069 Se6.002 5.34809848 0.00547396
-0.13781790 -0.00075441
ATVX 6 Mu6.0070 Se6.002 5.38248817 -0.01150648
-0.06114066 0.00070351
ATVX 6 Mu6.0072 Se6.002 6.07529259 -0.00453148
0.08845129 -0.00040081
ATVX 6 Mu6.0073 Se6.002 6.13354175 0.00064036
0.11399057 0.00007299
ATVX 6 Mu6.0074 Se6.002 6.51125279 0.00593292
-0.05023662 -0.00029805
ATVX 6 Mu6.0075 Se6.002 7.02707127 -0.00077355
-0.05277322 0.00004082
ATVX 6 Mu6.0076 Se6.002 7.44340554 0.00193822
-0.06287601 -0.00012187
ATVX 6 Mu6.0077 Se6.002 7.70899195 0.00235148
-0.11908133 -0.00028002
ATVX 6 Mu6.0078 Se6.002 7.96293536 0.00307660
0.03025702 0.00009309
ATVX 6 Mu6.0079 Se6.002 8.24967345 0.00435136
0.02988862 0.00013006
ATVX 6 Mu6.0081 Se6.002 9.55608059 0.00099546
-0.04812837 -0.00004791
ATVX 6 Mu6.0084 Se6.002 12.41364377 0.00430492
0.07100957 0.00030569
ATVX 6 Mu6.0085 Se6.002 12.92091661 0.00430671
-0.06131756 -0.00026408
ATVX 6 Mu6.0086 Se6.002 13.50964772 -0.00297926
0.06588893 -0.00019630
ATVX 6 Mu6.0087 Se6.002 15.19547572 0.00628074
0.14720861 0.00092458
ATVX 6 Mu6.0088 Se6.002 15.98743705 -0.00042810
0.17245970 -0.00007383
ATVX 6 Mu6.0090 Se6.002 19.51516801 -0.00012765
0.08897491 -0.00001136
ATVX 6 Mu6.0091 Se6.002 20.93537006 0.00011061
-0.06016851 -0.00000666
ATVX 6 Mu6.0092 Se6.002 22.46817140 0.00302411
0.04114075 0.00012441
ATVX 6 Mu6.0093 Se6.002 29.52996012 0.00223739
0.03795165 0.00008491
ATVX 6 Mu6.0094 Se6.002 31.70644693 -0.00184617
0.05598532 -0.00010336
ATVX 6 Mu6.0095 Se6.002 39.65156046 0.00469243
-0.03710235 -0.00017410
ATVX 6 Mu6.0096 Se6.002 46.64649307 -0.00627402
0.15163254 -0.00095134
ATVX 6 Mu6.0097 Se6.002 53.95312271 0.00390665
0.04600897 0.00017974
ATVX 6 Mu6.0101 Se6.002 83.40593306 0.00191256
-0.04881118 -0.00009335
ATVX 6 Mu6.0102 Se6.002 147.53295843 0.00001096
0.03168713 0.00000035
ATVX 6 Mu6.0104 Se6.002 413.09916557 0.00070443
0.04593365 0.00003236
ATVX 7 Mu7.0005 Se7.003 -0.49585057 -0.00537969
0.02611933 -0.00014051
ATVX 7 Mu7.0006 Se7.003 0.02257475 0.00311417
-0.09023288 -0.00028100
ATVX 7 Mu7.0103 Se7.003 153.49667731 0.01380657
-0.04504599 -0.00062193
ATVX 7 Mu7.0005 Se7.004 -0.16816280 -0.00009035
-0.00101948 0.00000009
ATVX 8 Mu8.0005 Se8.002 -0.18425306 0.00105629
0.00468724 0.00000495
ATVX 8 Mu8.0006 Se8.002 -0.16119830 -0.00255362
-0.01676419 0.00004281
ATVX 8 Mu8.0101 Se8.002 114.50392324 0.00768226
0.04364057 0.00033526
ATVX 8 Mu8.0102 Se8.002 119.17256709 -0.01552478
-0.08766671 0.00136101
AIVX 2 Mu2.0004 In2.003 Se1.012 1.73501634 0.04835366
-0.02752375 -0.00133087
AIVX 3 Mu3.0003 In2.003 Se4.006 1.73860921 0.04858441
-0.02759935 -0.00134090
AIVX 3 Mu3.0001 In2.003 Se4.007 1.95294012 -0.05894768
0.02936027 -0.00173072
AIVX 3 Mu3.0011 In2.003 Se4.007 2.86667095 -0.10075088
0.03440157 -0.00346599
--
--- Stop Module: caspt2 at Thu Jan 8 04:04:01 2026 /rc=_RC_NOT_CONVERGED_ ---
--- Module caspt2 spent 1 second ---
.#######################.
.# Convergence problem #.
.#######################.
Timing: Wall=24.94 User=15.76 System=9.12
