[Pw_forum] Quantum Espresso installed, but examples not running

Alexander Eftimiades alexeftimiades at gmail.com
Sat Sep 11 20:15:31 CEST 2010


I hope I came to the right place to ask this question. I have compiled  
quantum espresso using this set of instructions:
http://how-to.wikia.com/wiki/How_to_install_PWscf_on_a_Debian_or_Debian_based_operating_system

I made two modifications to these instructions:
I installed version 4.2.1 and put the folder together using these  
instructions:http://qe-forge.org/frs/shownotes.php?release_id=64.  
These instructions did not say anything about "PLUMED" plugin so I did  
not download it.
I have gfortran installed so I did not do the first part of the  
instructions (although I later tried to install g95 using the link  
provided and it kept saying "authentication failed")

I have openmpi installed but I only have one cpu at the moment (I  
intend to set up a network later.)

Everything seemed to work ok so I tried to run one of the examples. I  
got this:


/opt/espresso-4.2.1/examples/example08 : starting

This example shows how to use pw.x to calculate the DOS of Ni.

   executables directory: /opt/espresso-4.2.1/bin
   pseudo directory:      /opt/espresso-4.2.1/pseudo
   temporary directory:   /tmp
   checking that needed directories and files exist... done

   running pw.x as:       /opt/espresso-4.2.1/bin/pw.x
   running dos.x as:      /opt/espresso-4.2.1/bin/dos.x
   running projwfc.x as:  /opt/espresso-4.2.1/bin/projwfc.x
   running kvecs_FS.x as:  /opt/espresso-4.2.1/bin/kvecs_FS.x
   running bands_FS.x as:  /opt/espresso-4.2.1/bin/bands_FS.x

   cleaning /tmp... done
   running the scf calculation for Ni...[debian:13270] *** Process  
received signal ***
[debian:13270] Signal: Segmentation fault (11)
[debian:13270] Signal code:  (128)
[debian:13270] Failing at address: (nil)
[debian:13270] [ 0] [0xb779040c]
[debian:13270] [ 1] /usr/lib/libfftw3.so.3 [0xb6f30d5c]
[debian:13270] [ 2] /usr/lib/libfftw3.so.3 [0xb6f30eca]
[debian:13270] [ 3] /usr/lib/libfftw3.so.3 [0xb6f2e684]
[debian:13270] [ 4] /usr/lib/libfftw3.so.3 [0xb6f33618]
[debian:13270] [ 5] /usr/lib/libfftw3.so.3(dfftw_execute_dft_+0x5c)  
[0xb6fa6b7c]
[debian:13270] [ 6] /opt/espresso-4.2.1/bin/ 
pw.x(__fft_scalar_MOD_cft_1z+0x912) [0x81d0b62]
[debian:13270] [ 7] /opt/espresso-4.2.1/bin/ 
pw.x(__fft_parallel_MOD_tg_cft3s+0x7d3) [0x81ce9d3]
[debian:13270] [ 8] /opt/espresso-4.2.1/bin/pw.x(cft3_+0x52) [0x807ccd2]
[debian:13270] [ 9] /opt/espresso-4.2.1/bin/pw.x(interpolate_+0x408)  
[0x8176848]
[debian:13270] [10] /opt/espresso-4.2.1/bin/pw.x(set_vrs_+0x145)  
[0x80f3c25]
[debian:13270] [11] /opt/espresso-4.2.1/bin/pw.x(potinit_+0xc1d)  
[0x80cf10d]
[debian:13270] [12] /opt/espresso-4.2.1/bin/pw.x(init_run_+0x44d)  
[0x809ceed]
[debian:13270] [13] /opt/espresso-4.2.1/bin/pw.x(MAIN__+0xa2)  
[0x8074b82]
[debian:13270] [14] /opt/espresso-4.2.1/bin/pw.x(main+0x39) [0x834acc9]
[debian:13270] [15] /lib/i686/cmov/libc.so.6(__libc_start_main+0xe5)  
[0xb67d9455]
[debian:13270] [16] /opt/espresso-4.2.1/bin/pw.x [0x8074a41]
[debian:13270] *** End of error message ***
./run_example: line 174: 13270 Segmentation fault      $PW_COMMAND <  
ni.scf.in > ni.scf.out
Error condition encountered during test: exit status = 139
Aborting

---------rest of email continues here----------

Similar messages come up for other examples. Could someone please tell  
me what is going on? And--yes I read the user manual instructions (and  
yes chapter 2). If there is a pointer in there I missed please tell me.
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