[Pw_forum] Tests and examples failing at symmetry analysis (bands.x)

[Christopher O'Brien]

To all,
I am trying to start work with Quantum Espresso (www.quantum_espresso.org) on my MacBook Pro (running 10.6.2 with 64-bit kernel extensions enabled) using 2GB of ram and an Intel Core2 Duo. Keep in mind that I am not really an expert and I have a very bad track record in compiling applications.

I received no errors when compiling the latest versions of FFTW, openmpi, and lapack (which were found by QE's configure program). I ran the basic Openmpi tests included with the distribution, and found no problems. I have modified my path to use the MPI compiler wrappers that I compiled, as Mac's built in openmpi does not have F90/F77 support.

Someone reported a similar problem to the error reported below on this forum (http://www.open-mpi.org/community/lists/users/2008/08/6348.php) but it may or not be relevant. The problem does not seem to be in 'bands.x' exclusively (it also occurs in the barry2 test), but libSystem.B.dylib always seems to be in the middle of things.

Configure also gives an interesting message, but I don't know if it's related:
checking for dummy main to link with Fortran libraries... rm: conftest.dSYM: is a directory
none

The error message resulting from "example01" follows:
running the symmetry analysis for Si bands...[schrodingersdog:00322] *** Process received signal ***
[schrodingersdog:00322] Signal: Segmentation fault (11)
[schrodingersdog:00322] Signal code: Address not mapped (1)
[schrodingersdog:00322] Failing at address: 0x698d3230
[schrodingersdog:00322] [ 0] 2   libSystem.B.dylib                   0x00007fff87248eaa _sigtramp + 26
[schrodingersdog:00322] [ 1] 3   ???                                 0x00000001013fc080 0x0 + 4315922560
[schrodingersdog:00322] [ 2] 4   bands.x                             0x000000010003d3ed sym_band_ + 7597
[schrodingersdog:00322] [ 3] 5   bands.x                             0x00000001000014f5 MAIN__ + 1317
[schrodingersdog:00322] [ 4] 6   bands.x                             0x0000000100001a01 main + 33
[schrodingersdog:00322] [ 5] 7   bands.x                             0x0000000100000fa4 start + 52
[schrodingersdog:00322] [ 6] 8   ???                                 0x0000000000000001 0x0 + 1
[schrodingersdog:00322] *** End of error message ***
./run_example: line 77:   322 Segmentation fault      $BANDS_COMMAND < si.bands.in > si.bands.out
done
cleaning /Users/ChrisOBrien/tmp... done

Thanks in advance,
Chris

======================================
Christopher J. O'Brien
cjobrien at ncsu.edu
http://www4.ncsu.edu/~cjobrien/index.html
See what I'm citing at http://www.citeulike.org/cjo123

Graduate Research Assistant
Computational Materials Group
Department of Materials Science & Engineering
North Carolina State University
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