[Octopus-users] Segmentation fault with SpinComponents = spin_polarized

[Abram Van Der Geest]

Hello,

I have seen the same thing when using the Intel compiler.  I got  
around it by using the debug compiler flag.

Hope this helps.

Bram


On Dec 17, 2008, at 7:18 AM, Myrta Gruning wrote:

> 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.
>
>
>
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