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DevOps: Symlink CRASH and data-file.xml files, and reduce fixture…
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bastonero authored Apr 17, 2023
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4 changes: 0 additions & 4 deletions tests/parsers/fixtures/pw/failed_broyden_factorization/aiida.out
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Program PWSCF v.6.7MaX starts on 4Mar2023 at 16: 3:11

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1 change: 1 addition & 0 deletions tests/parsers/fixtures/pw/failed_broyden_factorization_stdout/CRASH
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../failed_broyden_factorization/CRASH
17 changes: 1 addition & 16 deletions tests/parsers/fixtures/pw/failed_broyden_factorization_stdout/aiida.out
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Program PWSCF v.6.7MaX starts on 4Mar2023 at 16: 3:11

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

Parallel version (MPI), running on 40 processors

# NOTE: lines of output removed

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine broyden (1):
factorization
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
# NOTE: lines of output removed
16 changes: 0 additions & 16 deletions tests/parsers/fixtures/pw/failed_computing_cholesky/aiida.out
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Program PWSCF v.6.4.1 starts on 14Oct2019 at 8:41:38

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

# NOTE: lines of output removed.

Davidson diagonalization with overlap

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1 change: 1 addition & 0 deletions tests/parsers/fixtures/pw/failed_computing_cholesky_stdout/CRASH
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../failed_computing_cholesky/CRASH
13 changes: 0 additions & 13 deletions tests/parsers/fixtures/pw/failed_computing_cholesky_stdout/aiida.out
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Program PWSCF v.6.4.1 starts on 14Oct2019 at 8:41:38

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

# NOTE: lines of output removed.

Davidson diagonalization with overlap

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (668):
problems computing cholesky
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12 changes: 0 additions & 12 deletions tests/parsers/fixtures/pw/failed_dexx_negative/aiida.out
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Program PWSCF v.6.4.1 starts on 14Oct2019 at 8:41:38

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

# NOTE: roughly 3870 lines of output removed.
1 change: 1 addition & 0 deletions tests/parsers/fixtures/pw/failed_dexx_negative_stdout/CRASH
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../failed_dexx_negative/CRASH
14 changes: 2 additions & 12 deletions tests/parsers/fixtures/pw/failed_dexx_negative_stdout/aiida.out
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Program PWSCF v.6.4.1 starts on 14Oct2019 at 8:41:38

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

# NOTE: roughly 3870 lines of output removed.
# NOTE: lines of output removed.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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4 changes: 0 additions & 4 deletions tests/parsers/fixtures/pw/failed_eigenvectors_convergence/aiida.out
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Program PWSCF v.6.7MaX starts on 4Mar2023 at 16: 2:58

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1 change: 1 addition & 0 deletions tests/parsers/fixtures/pw/failed_eigenvectors_convergence_stdout/CRASH
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../failed_eigenvectors_convergence/CRASH
17 changes: 1 addition & 16 deletions tests/parsers/fixtures/pw/failed_eigenvectors_convergence_stdout/aiida.out
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Program PWSCF v.6.7MaX starts on 4Mar2023 at 16: 2:58

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

# NOTE: lines of output removed

PPCG style diagonalization

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (91):
eigenvectors failed to converge
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
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4 changes: 0 additions & 4 deletions tests/parsers/fixtures/pw/failed_g_par/aiida.out
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Program PWSCF v.7.1 starts on 11Feb2023 at 13:37:22

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1 change: 1 addition & 0 deletions tests/parsers/fixtures/pw/failed_g_par_stdout/CRASH
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../failed_g_par/CRASH
27 changes: 0 additions & 27 deletions tests/parsers/fixtures/pw/failed_g_par_stdout/aiida.out
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Program PWSCF v.7.1 starts on 11Feb2023 at 13:37:22

# NOTE: many lines of output removed

Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
2495 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
722525 MiB available memory on the node where the printing process lives
------------------
ethr = 2.63E-09, avg # of iterations = 8.0

Expectation value of exp(iGx):
(-1.526037739195204E-010,-7.799531768050255E-011) 1.00000000000000
Electronic Dipole per cell (Ry a.u.) -32.4644296106292
Ionic Dipole per cell (Ry a.u.) 66659.8520045742

Expectation value of exp(iGx):
(1.975451197569155E-005,4.181057215538879E-006) 1.42831277972658
Electronic Dipole per cell (Ry a.u.) 3.62345243735206
Ionic Dipole per cell (Ry a.u.) 95584.4382526383
error: translated G= 0.000000000000000E+000 0.000000000000000E+000
-0.795109990420963 with crystal coordinates 0 0
-1 corresponds to ng= 2 but G(ng)= -3.753196446866376E-005
-2.906841730317554E-004 -0.795110098058144
probably because G_par is NOT a reciprocal lattice vector

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15 changes: 0 additions & 15 deletions tests/parsers/fixtures/pw/failed_npools_too_high/aiida.out
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Program PWSCF v.6.4.1 starts on 15Oct2019 at 14:12: 0

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

# NOTE: 25 lines of output removed


# NOTE: duplicate error messages removed
1 change: 1 addition & 0 deletions tests/parsers/fixtures/pw/failed_npools_too_high_stdout/CRASH
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../failed_npools_too_high/CRASH
14 changes: 0 additions & 14 deletions tests/parsers/fixtures/pw/failed_npools_too_high_stdout/aiida.out
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Program PWSCF v.6.4.1 starts on 15Oct2019 at 14:12: 0

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

# NOTE: 25 lines of output removed


# NOTE: duplicate error messages removed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine divide_et_impera (1):
Expand Down
18 changes: 0 additions & 18 deletions tests/parsers/fixtures/pw/failed_qr_failed/aiida.out
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Program PWSCF v.6.8 starts on 22Sep2021 at 20:34:38

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote


# NOTE: lines of output removed.

Davidson diagonalization with overlap

# NOTE: lines of output removed.
1 change: 1 addition & 0 deletions tests/parsers/fixtures/pw/failed_qr_failed_stdout/CRASH
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../failed_qr_failed/CRASH
25 changes: 1 addition & 24 deletions tests/parsers/fixtures/pw/failed_qr_failed_stdout/aiida.out
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Program PWSCF v.6.7MaX starts on 6Mar2023 at 14:36:19

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

Parallel version (MPI), running on 40 processors

# NOTE: lines of output removed

total cpu time spent up to now is 25251.4 secs

total energy = -2035.59194642 Ry
estimated scf accuracy < 0.09128248 Ry

total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 17.55 Bohr mag/cell

iteration #326 ecut= 60.00 Ry beta= 0.40
PPCG style diagonalization
[Q, R] = qr(X, 0) failed
# NOTE: lines of output removed
12 changes: 0 additions & 12 deletions tests/parsers/fixtures/pw/failed_s_matrix_not_positive_definite/aiida.out
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Program PWSCF v.6.7MaX starts on 23Mar2023 at 10:42: 3

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

# NOTE: lines of output removed
1 change: 1 addition & 0 deletions tests/parsers/fixtures/pw/failed_s_matrix_not_positive_definite_stdout/CRASH
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../failed_s_matrix_not_positive_definite/CRASH
20 changes: 1 addition & 19 deletions tests/parsers/fixtures/pw/failed_s_matrix_not_positive_definite_stdout/aiida.out
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Program PWSCF v.6.7MaX starts on 23Mar2023 at 10:42: 3

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

Parallel version (MPI), running on 40 processors

# NOTE: lines of output removed

iteration #117 ecut= 60.00 Ry beta= 0.32
Davidson diagonalization with overlap

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (286):
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
# NOTE: lines of output removed
18 changes: 0 additions & 18 deletions tests/parsers/fixtures/pw/failed_too_many_bands_not_converged/aiida.out
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Program PWSCF v.6.8 starts on 22Sep2021 at 20:34:38

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote


# NOTE: lines of output removed.

Davidson diagonalization with overlap

# NOTE: lines of output removed.
1 change: 1 addition & 0 deletions tests/parsers/fixtures/pw/failed_too_many_bands_not_converged_stdout/CRASH
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../failed_too_many_bands_not_converged/CRASH
18 changes: 2 additions & 16 deletions tests/parsers/fixtures/pw/failed_too_many_bands_not_converged_stdout/aiida.out
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Program PWSCF v.6.8 starts on 22Sep2021 at 20:34:38

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote


# NOTE: lines of output removed.

Davidson diagonalization with overlap

# NOTE: lines of output removed.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine c_bands (1):
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

# NOTE: lines of output removed.
4 changes: 0 additions & 4 deletions tests/parsers/fixtures/pw/failed_zhegvd_failed/aiida.out
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Program PWSCF v.6.7MaX starts on 24Feb2023 at 23:11: 7

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1 change: 1 addition & 0 deletions tests/parsers/fixtures/pw/failed_zhegvd_failed_stdout/CRASH
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../failed_zhegvd_failed/CRASH
20 changes: 1 addition & 19 deletions tests/parsers/fixtures/pw/failed_zhegvd_failed_stdout/aiida.out
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Program PWSCF v.6.7MaX starts on 24Feb2023 at 23:11: 7

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

Parallel version (MPI), running on 40 processors

# NOTE: lines of output removed

iteration #285 ecut= 60.00 Ry beta= 0.40
PPCG style diagonalization

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ppcg (13):
zhegvd failed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
# NOTE: lines of output removed
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