[Octopus-users] Segmentation fault with SpinComponents = spin_polarized

[Myrta Gruning]

Hallo,

I have got a Segmentation Fault when using SpinComponents =
spin_polarized in my job (I have tested different systems and parameters
always getting the same error). 
It is strange since it appears just on a particular machine (on other
machines the same test jobs went without problems) and is probably due
to some library, compiler or compiler options (or combination). 

Thanks,

m

----------------
Here follow the details:

*inp (just a a test, same behavior for other systems I have tried):

CalculationMode = gs
Units = eV_Angstrom
FromScratch = yes

spacing = 0.15
Radius = 4

%Coordinates
  'C' | 0.0 | 0.0 | 0.0 |
%

ConvAbsDens = 1e-7
SpinComponents = spin_polarized

*error message
[...]
Input: [RelativisticCorrection = non_relativistic]
Input: [TDGauge = length]
Input: [AbsorbingBoundaries = no_absorbing]
Input: [GuessMagnetDensity = ferromagnetic]
Info: Unnormalized total charge =      5.999923
Info: Renormalized total charge =      6.000000
Info: Setting up Hamiltonian.
[green:04588] *** Process received signal ***
[green:04588] Signal: Segmentation fault (11)
[green:04588] Signal code: Address not mapped (1)
[green:04588] Failing at address: 0x38
[green:04588] [ 0] /lib64/libpthread.so.0 [0x3a8100de80]
[green:04588]
[ 1] /home/pcpm/gruning/octopus-3.0.1/bin/octopus_mpi(xc_m_mp_xc_get_vxc_+0xc6c) [0x5ea1f6]
[green:04588] [ 2] /home/pcpm/gruning/octopus-3.0.1/bin/octopus_mpi
[0x5ac11e]
[green:04588]
[ 3] /home/pcpm/gruning/octopus-3.0.1/bin/octopus_mpi(v_ks_m_mp_v_ks_calc_+0x585) [0x5ab551]
[green:04588]
[ 4] /home/pcpm/gruning/octopus-3.0.1/bin/octopus_mpi(ground_state_m_mp_ground_state_run_+0x215) [0x524ebd]
[green:04588]
[ 5] /home/pcpm/gruning/octopus-3.0.1/bin/octopus_mpi(run_prog_m_mp_run_
+0x308) [0x45ff1a]
[green:04588]
[ 6] /home/pcpm/gruning/octopus-3.0.1/bin/octopus_mpi(MAIN__+0x901)
[0x460925]
[green:04588] [ 7] /home/pcpm/gruning/octopus-3.0.1/bin/octopus_mpi(main
+0x2a) [0x444412]
[green:04588] [ 8] /lib64/libc.so.6(__libc_start_main+0xf4)
[0x3a8081d8b4]
[green:04588]
[ 9] /home/pcpm/gruning/octopus-3.0.1/bin/octopus_mpi(gsl_complex_arcsec
+0x51) [0x444339]
[green:04588] *** End of error message ***
Segmentation fault

* machine+OS
[gruning at green Test]$ uname -a
Linux green 2.6.18-92.1.18.el5 #1 SMP Wed Nov 12 06:45:11 EST 2008
x86_64 x86_64 x86_64 GNU/Linux

* compiler for octopus: ifort/icc 10.1
                        (mpi enabled) openmpi
* note: all libs, but gsl were on the system already, compiled with
intel compiler. I compiled the gsl 1.10. I was forced to use gcc (4.1.2)
since with icc I did not pass the checks.