Dear developers,
I am using Yambo-4.4.0 to generate SAVE file, but at the end of the process, it stops with 'segmentation fault'. And I tried to do yamb -i, and it works without any error(I used enable-uspp configuration).
<---> DBs path set to .
<---> detected QE data format: qexsd
<---> == PWscf v.6.x generated data (QEXSD fmt) ==
<---> Header/K-points/Energies... done
<---> Cell data...
<01s> [WARNING]Two or more crystal strcutures fit the given cell done
<01s> Atomic data... done
<01s> Symmetries...[SI no]......[-I no]...[TR yes]
<01s> XC functional...Slater exchange(X)+Perdew & Zunger(C)
<01s> EXX fraction... 0.000000
<01s> EXX screening... 0.000000
<01s> K-points mesh... done
<01s> RL vectors... done
<01s> IGK arrays... done
<01s> Energies... done
<02s> :: Electrons : 52.00000
<02s> :: Temperature [ev]: 0.000000
<02s> :: Lattice factors [a.u.]: 6.03420 5.22577 47.85371
<02s> :: K-points : 102
<02s> :: Bands : 600
<02s> :: Spinor components : 2
<02s> :: Spin polarizations : 1
<02s> :: Spin orbit coupling : yes
<02s> :: Symmetries [spatial]: 6
<02s> :: [T-rev]: yes
<02s> :: Max WF components : 10463
<02s> :: RL vectors (WF): 13265
<02s> :: RL vectors (CHARGE): 328905
<02s> :: XC potential : Slater exchange(X)+Perdew & Zunger(C)
<02s> :: Atomic species : 3
<02s> :: Max atoms/species : 2
<02s> == DB1 (Gvecs and more) ...
<02s> ... Database done
<02s> == DB2 (wavefunctions) ...
<18m-59s> [p2y] wfc_io |########################################| [100%] 18m-57s(E) 18m-57s(X) done ==
<18m-59s> == DB3 (PseudoPotential) ...[wsd2:02686] *** Process received signal ***
[wsd2:02686] Signal: Segmentation fault (11)
[wsd2:02686] Signal code: Address not mapped (1)
[wsd2:02686] Failing at address: 0x10
[wsd2:02686] [ 0] /lib64/libpthread.so.0() [0x313900f7e0]
[wsd2:02686] [ 1] /public/software/yambo-4.3.2-sp/bin/p2y(init_us_1_+0x4d5b) [0x58a03b]
[wsd2:02686] [ 2] /public/software/yambo-4.3.2-sp/bin/p2y(pp_pwscf_driver_+0x1955) [0x4ce845]
[wsd2:02686] [ 3] /public/software/yambo-4.3.2-sp/bin/p2y(p2y_i_+0x1061) [0x4d5da1]
[wsd2:02686] [ 4] /public/software/yambo-4.3.2-sp/bin/p2y(main+0x1055) [0x481345]
[wsd2:02686] [ 5] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3138c1ed1d]
[wsd2:02686] [ 6] /public/software/yambo-4.3.2-sp/bin/p2y() [0x480229]
[wsd2:02686] *** End of error message ***
Segmentation fault (core dumped)
Thanks!
SD
P2y stop with segmentation fault
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- Joined: Fri Apr 09, 2010 12:30 pm
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- Posts: 212
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Re: P2y stop with segmentation fault
Hi Shudong,
thanks for reporting.
Two main comments:
- USPP are currently supported as a preliminary feature, only for HF and with limited symmetry support;
this means USPP are not yet production-level, but mostly usable for testing
- Concerning the problem you are experiencing, it would be very useful to have an input to reproduce (and possibly solve)
the problem
take care
Andrea
thanks for reporting.
Two main comments:
- USPP are currently supported as a preliminary feature, only for HF and with limited symmetry support;
this means USPP are not yet production-level, but mostly usable for testing
- Concerning the problem you are experiencing, it would be very useful to have an input to reproduce (and possibly solve)
the problem
take care
Andrea
Andrea Ferretti, PhD
CNR-NANO-S3 and MaX Centre
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it
CNR-NANO-S3 and MaX Centre
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it
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- Posts: 298
- Joined: Fri Apr 09, 2010 12:30 pm
Re: P2y stop with segmentation fault
Dear Andrea,
I removed uspp option and now it works.
Thank you!
Best
Shudong
I removed uspp option and now it works.
Thank you!
Best
Shudong
-
- Posts: 10
- Joined: Mon Apr 01, 2024 11:46 am
Re: P2y stop with segmentation fault
Dear dxevelopers,
I am using Yambo-5.2.0 to generate SAVE file, but at the end of the process, it stops with 'segmentation fault'.
It seems i get some problem with IGK arrays.
I don't know how to solve it.
Thanks!
JM
I am using Yambo-5.2.0 to generate SAVE file, but at the end of the process, it stops with 'segmentation fault'.
It seems i get some problem with IGK arrays.
Code: Select all
<---> DBs path set to : .
<---> detected QE data format : qexsd
<---> == PWscf v.6.x generated data (QEXSD fmt) ==
<---> Header/K-points/Energies... done
<02s> Cell data...
<02s> [WARNING] Two or more crystal structures fit the given cell done
<02s> Atomic data... done
<03s> Symmetries...[SI no]...[I yes]...[-I no]...[TR yes]
<03s> XC functional...Slater exchange(X)+Perdew & Zunger(C)
<03s> EXX fraction...: 0.000000
<03s> EXX screening...: 0.000000
<03s> K-points mesh... done
<04s> RL vectors... done
<04s> IGK arrays...zsh: segmentation fault (core dumped) p2y
Thanks!
JM
Undergraduate Student, School of Physics, Peking University,Beijing 100091,China
- Daniele Varsano
- Posts: 4047
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: P2y stop with segmentation fault
Dear Jerry,
can you please post your nscf input file?
Other suggestion is to try to use a more recent release of QE.
Best,
Daniele
can you please post your nscf input file?
Other suggestion is to try to use a more recent release of QE.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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- Posts: 10
- Joined: Mon Apr 01, 2024 11:46 am
Re: P2y stop with segmentation fault
Dear Daniele,
thank you for your reply.
I am using qe-7.2. and here is my nscf input file.
Best,
Jerry
thank you for your reply.
I am using qe-7.2. and here is my nscf input file.
Code: Select all
&control
calculation='nscf',
prefix='hBN',
pseudo_dir = './Pseudos'
nstep = 200
verbosity = 'high'
wf_collect=.true.
/
&system
ibrav = 4,
celldm(1) = 4.716
celldm(3) = 2.582
nat= 4,
ntyp= 2,
force_symmorphic=.true.
ecutwfc = 40,nbnd = 200
/
&electrons
diago_thr_init=5.0e-6,
diago_full_acc=.true.
electron_maxstep = 100,
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.6
conv_thr = 1.0e-8
/
ATOMIC_SPECIES
B 10 B.pz-vbc.UPF
N 14 N.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
B 0.6666667 0.3333333 0.0000000
N -0.6666667 -0.3333333 0.0000000
B -0.6666667 -0.3333333 0.5000000
N 0.6666667 0.3333333 0.5000000
K_POINTS {automatic}
36 36 2 0 0 0
Jerry
Undergraduate Student, School of Physics, Peking University,Beijing 100091,China
-
- Posts: 212
- Joined: Fri Jan 31, 2014 11:13 am
Re: P2y stop with segmentation fault
Dear Jerry,
it seems your input files runs correctly with me using qe-7.2 + yambo-5.2.1 both compiled using gfortran.
From your input file: you have quite a lot of kpts, which can make the G-vector grid and maps quite large.
Have you checked the limits of your shell (zsh if I get it right), e.g. using ulimit or similar ?
best
Andrea
it seems your input files runs correctly with me using qe-7.2 + yambo-5.2.1 both compiled using gfortran.
From your input file: you have quite a lot of kpts, which can make the G-vector grid and maps quite large.
Have you checked the limits of your shell (zsh if I get it right), e.g. using ulimit or similar ?
best
Andrea
Andrea Ferretti, PhD
CNR-NANO-S3 and MaX Centre
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it
CNR-NANO-S3 and MaX Centre
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it
-
- Posts: 10
- Joined: Mon Apr 01, 2024 11:46 am
Re: P2y stop with segmentation fault
Dear Ferretti,
I changed my ecutrho in qe computation and solve the problem.
Thanks!
JM
I changed my ecutrho in qe computation and solve the problem.
Thanks!
JM
Undergraduate Student, School of Physics, Peking University,Beijing 100091,China