p2y segmentation error

Run-time issues concerning Yambo that are not covered in the above forums.

Moderators: Daniele Varsano, andrea marini, Conor Hogan, myrta gruning

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martinspenke
Posts: 149
Joined: Tue Apr 08, 2014 6:05 am

p2y segmentation error

Post by martinspenke » Wed May 14, 2014 9:20 pm

Dear Daniele,

i get this segmentation error when running "p2y -S -N"

Code: Select all

 
 <---> P(W) 2 Y(ambo) Ver. 5.0
 <---> DBs path set to .
 <---> Index file set to data-file.xml
 <---> Header/K-points/Energies...done
 <---> Cell data...done
 <---> Atomic data...done
 <---> Symmetries...[SI no]...[I yes]...[-I no]...[TR yes]Segmentation fault


Attached is my QE input.

Best regards
Martin
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Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany

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Daniele Varsano
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Re: p2y segmentation error

Post by Daniele Varsano » Thu May 15, 2014 1:57 pm

Dear Martin,
we will look at it in detail. My suspect is that the problem arise because you are forcing the xc potential with the input_dft variable, using an lda pseudopotential. You can try to look if the problem disappear using a blyp functional avoiding to use the input_dft variable. Unfortunately I've checked that in the qe espresso pseudo repository there is only a blyp functional of the hgh form, that usually turns to be rather hard.
Anyway we will look at it and hopefully solve it soon.
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/

martinspenke
Posts: 149
Joined: Tue Apr 08, 2014 6:05 am

Re: p2y segmentation error

Post by martinspenke » Thu May 15, 2014 2:28 pm

Dear Daniele,

Unfortunately even if i avoid using input_dft variable and use Si.blyp-hgh.UPF, i still get the same error.

Best regards
Martin
Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany

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Daniele Varsano
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Re: p2y segmentation error

Post by Daniele Varsano » Thu May 15, 2014 2:34 pm

OK,
thanks for the test, we will look at it in detail and let you know.
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/

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Davide Sangalli
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Re: p2y segmentation error

Post by Davide Sangalli » Fri May 16, 2014 11:11 pm

Dear Martin,
we should have fixed this issue in the GLP.

If you are using the svn version simply update the soure (svn up).
Otherwise you should modify the file "interfaces/int_modules/mod_xc2y.F" as below (replace the lines with a minus with the lines with a plus).

Let us know if it works.

Best regards,
Davide

FIX:

- integer, parameter :: N_Abinit_XC = 28,N_PW_X = 10, N_PW_C = 13, N_PW_GX = 14, N_PW_GC = 11
+ integer, parameter :: N_Abinit_XC = 28,N_PW_X = 10, N_PW_C = 13, N_PW_GX = 15, N_PW_GC = 11

-& (/ 'NOGX', 'B88 ', 'GGX ', 'PW91', 'PBX ', 'PBE ', 'RPB ', 'HCTH', 'OPTX',&
+& (/ 'NOGX', 'B88 ', 'BLYP', 'GGX ', 'PW91', 'PBX ', 'PBE ', 'RPB ', 'HCTH', 'OPTX',&

-& (/ NOXC, XC_GGA_X_B88, XC_GGA_X_PW91, XC_GGA_X_PW91, XC_GGA_X_PBE, XC_GGA_X_PBE, XC_GGA_X_PBE_R,&
+& (/ NOXC, XC_GGA_X_B88, XC_GGA_X_B88, XC_GGA_X_PW91, XC_GGA_X_PW91, XC_GGA_X_PBE, XC_GGA_X_PBE, XC_GGA_X_PBE_R,&
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/

martinspenke
Posts: 149
Joined: Tue Apr 08, 2014 6:05 am

Re: p2y segmentation error

Post by martinspenke » Sat May 17, 2014 6:43 am

Dear Davide,
many many thanks, it works now perfectly, as always you give pin point instructions.

I also have another annoying problem in QE :
Every time i want to use hybrid functional in Quantum Espresso like " input_dft='B3LYP' ", QE complains which is due to improper compiling.
Some thing like this :

Code: Select all

*** glibc detected *** pw.x: malloc(): memory corruption: 0x0000000002742d90 ***
======= Backtrace: =========
/lib/libc.so.6(+0x78bf6)[0x7f4c56a7cbf6]
/lib/libc.so.6(+0x7cd18)[0x7f4c56a80d18]
/lib/libc.so.6(__libc_malloc+0x6e)[0x7f4c56a81bce]
/lib/libc.so.6(__backtrace_symbols+0x11f)[0x7f4c56b0703f]
[luca:28900] *** Process received signal ***
[luca:28900] Signal: Aborted (6)
[luca:28900] Signal code:  (-6)
[luca:28901] *** Process received signal ***
[luca:28901] Signal: Aborted (6)
[luca:28901] Signal code:  (-6)
pw.x(__exx_MOD_exx_grid_init+0x1664)[0x44e594]
pw.x(setup_+0x1adc)[0x4e458c]
pw.x(MAIN__+0x2ca)[0x43774a]
pw.x(main+0x2a)[0x88cdfa]
/lib/libc.so.6(__libc_start_main+0xfd)[0x7f4c56a22c8d]
pw.x[0x4373b9]
======= Memory map: ========
00400000-008e1000 r-xp 00000000 08:08 1323842                            /home/luca/Downloads/espresso-5.0.2/PW/src/pw.x
00ae0000-00ae1000 r--p 004e0000 08:08 1323842                            /home/luca/Downloads/espresso-5.0.2/PW/src/pw.x
00ae1000-00ae9000 rw-p 004e1000 08:08 1323842                            /home/luca/Downloads/espresso-5.0.2/PW/src/pw.x
Can you please tell me which compiler and/or library versions (gcc, libgfortran, etc) are the best suitable for compiling QE ?

With best wishes,
Martin
Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany

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Davide Sangalli
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Re: p2y segmentation error

Post by Davide Sangalli » Sat May 17, 2014 9:01 am

Dear Martin,
this time we have to thank Myrta for the fix. She is the expert for the libxc interface.

Anyway I'm not at all a QE expert. Usually I work with gfortran (I've tryed different versions) but I've never used hybrids.
I guess the best thing is to ask on the pw forum.

Davide
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/

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