[Pw_forum] Segmentation fault in bands.x
Keivan Esfarjani
ke116 at rci.rutgers.edu
Tue Feb 25 18:29:22 CET 2014
Hi all,
about a week ago I sent this message about getting segmentation fault error when running bands.x on the QE examples, and got no answer.
I could not find anything related to this in the previous discussions in the forum.
To be more specific, I used the gfortran compiler on a MacPro 6-Core Intel Xeon, OS X 10.8.5, used ./configure, modified make.sys to activate openmp flag, and used "make pwall" , followed by running example01 in the PW and PP examples directories. (I do not think openmp flag is an issue since I had this problem even before activating openmp)
I got segmentation fault error when running bands.x:
running pw.x as: /Users/keivan/Q-ESPRESSO-5.0.2/espresso-5.0.2/bin/pw.x -nband 1 -ntg 1
running pp.x as: /Users/keivan/Q-ESPRESSO-5.0.2/espresso-5.0.2/bin/pp.x -nband 1 -ntg 1
running plotrho.x as: /Users/keivan/Q-ESPRESSO-5.0.2/espresso-5.0.2/bin/plotrho.x
running bands.x as: /Users/keivan/Q-ESPRESSO-5.0.2/espresso-5.0.2/bin/bands.x -nband 1 -ntg 1
running plotband.x as: /Users/keivan/Q-ESPRESSO-5.0.2/espresso-5.0.2/bin/plotband.x
cleaning /Users/keivan/tmp... done
running the scf calculation... done
running pp.x to do a 2-d plot of the charge density... done
running plotrho.x to generate rho.ps... done
running pp.x to do another 2-d plot of the charge density... done
generating si.charge.png... done
generating contour plot of the charge si.contour.ps... done
running the band-structure calculation for Si... done
running the post-processing for band structure...
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x10d97503e
#1 0x10d975774
#2 0x7fff81559909
#3 0x7fff84463748
#4 0x10d460bc0
#5 0x10d466b8a
#6 0x10d4290a7
#7 0x10d708c6e
./run_example: line 388: 86405 Segmentation fault: 11 $BANDS_COMMAND < si.bands.in > si.bands.out
Error condition encountered during test: exit status = 139
Aborting
When running bands.x by itself, the screen output is:
Program BANDS v.5.0.2 (svn rev. 9656) starts on 25Feb2014 at 12:15:25
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Serial multi-threaded version, running on 12 processor cores
by K1: mp_bcast calls successfully ended on line 94
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 253 253 91 2733 2733 609
by K1: read_file call successfully ended on line 109
by K1: openfil_pp call successfully ended on line 121
by K1: punch_band call successfully ended on line 121
by K1: lsym and lp are: T F
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x105fea03e
#1 0x105fea774
#2 0x7fff81559909
#3 0x7fff84463748
#4 0x105ad2a60
#5 0x105ad8a2a
#6 0x105a9af26
#7 0x105d7ab0e
Segmentation fault: 11
I found that if I add the line plot_2d=.true. to si.bands.in the program runs, but not in all cases.
In another similar run for SiC, with bands.in containing:
&BANDS
prefix='sic-all',
outdir='/Users/keivan/TMP' ,
filband='bands.dat' ,
plot_2d=.true.
/
I get the following output:
Program BANDS v.5.0.2 (svn rev. 9656) starts on 25Feb2014 at 12:18:36
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Serial multi-threaded version, running on 12 processor cores
by K1: mp_bcast calls successfully ended on line 94
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
Any further DFT definition will be discarded
Please, verify this is what you really want
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 463 187 85 161137 40849 13053
negative rho (up, down): 0.151E-04 0.000E+00
by K1: read_file call successfully ended on line 109
by K1: openfil_pp call successfully ended on line 121
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine punch_band_2d (1):
Problems with k points
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
STOP 2
The print statements starting with "by K1: … " are mine.
In this case, the message says problems with kpoints, but pw.x ran the previous band structure calculation job with success.
Any help to resolve this issue is appreciated.
Thanks,
Keivan Esfarjani
Department of Mechanical and Aerospace Engineering
Rutgers University
98 Brett Road, Piscataway, NJ 08854-8058
Office #B228, Engineering Bldg,
(848) 445-4759 [fax:(732) 445-3124]
http://rci.rutgers.edu/~ke116
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