[QE-users] QE 6.4 Error signal SIGSEGV: Segmentation fault invalid memory reference - Pt12-Rh cluster relax calculation

[Paolo Giannozzi]

It seems to be a problem that occurs when the data file is written at the
end of a non-converged run. I  vaguely remember that something similar was
corrected some time ago. You should try a more recent version.

Paolo


On Tue, Jan 21, 2020 at 7:20 AM barunachalam <barunachalam at cdac.in> wrote:

> Dear Sir,
>
>  I am getting the error *Program received signal SIGSEGV: Segmentation
> fault - invalid memory reference, *during relax calculation of Pt12-Rh
> structure. However, in case Pt12-Au structure, there is no error and it is
> converging fully.
>
>    I would like to know whether, the issue with &control, &electron, &ion
> configuration or any software issue.
>
>    Thanks and Regards,
>
>    B.Arunachalam
>
>    Research Scholar,
>
>     NIT Trichy
>
>
>
>     *Configuration sample*
>
>       &system
>
>     ibrav = 1, celldm(1) =30.0, nat= 13, ntyp= 2,
>
>     ecutwfc = 30.0,ecutrho = 300.0,
>
>     report=1,
>
>     occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05,
>
>     noncolin = .false.,
>
>     nspin=2,
>
>     nbnd=69,
>
>     starting_magnetization(1) = 0.5
>
>     starting_magnetization(2) = 0.5
>
>  /
>
>  &electrons
>
>     mixing_beta = 0.7
>
>     conv_thr = 1.0d-08
>
>     electron_damping=0.001,
>
>     ortho_max=100,
>
>     emass=500,
>
>     emass_cutoff=3.,
>
>     electron_velocities='zero',
>
>  /
>
>  &ions
>
>     ion_dynamics='damp',
>
>     ion_velocities='zero',
>
>     ion_radius(1)=1.0,
>
>     ion_damping=0.01
>
> *Error information*
>
> total energy              =   -9255.91088445 Ry
>
>      Harris-Foulkes estimate   =   -9255.91088451 Ry
>
>      estimated scf accuracy    <       0.00000002 Ry
>
>      total magnetization       =     0.02 Bohr mag/cell
>
>      absolute magnetization    =     0.15 Bohr mag/cell
>
>      End of self-consistent calculation
>
>      convergence NOT achieved after 100 iterations: stopping
>
>      Writing output data file PtRu_pbe.save/
>
> *Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference.*
>
> Backtrace for this error:
>
> #0  0x7F34E6A1E697
>
> #1  0x7F34E6A1ECDE
>
> #2  0x7F34E5F1A2EF
>
> #3  0xA2324C in __fox_m_fsys_format_MOD_real_dp_str at
> fox_m_fsys_format.F90:?
>
> #4  0xA22029 in __fox_m_fsys_format_MOD_str_real_dp_fmt at
> fox_m_fsys_format.F90:?
>
> #5  0xA20F05 in __fox_m_fsys_format_MOD_str_real_dp_array_fmt at
> fox_m_fsys_format.F90:?
>
> #6  0xA20BA5 in __fox_m_fsys_format_MOD_str_real_dp_array_fmt_chk
>
> #7  0x9D909F in __m_wxml_overloads_MOD_charactersarrayrealdp
>
> #8  0x74661D in __qes_write_module_MOD_qes_write_matrix.part.2 at
> qes_write_module.f90:2462
>
> #9  0x75112A in qes_write_matrix at qes_write_module.f90:320
>
> #10  0x4F2679 in __pw_restart_new_MOD_pw_write_schema at
> pw_restart_new.f90:659
>
> #11  0x4E5BAE in punch_ at punch.f90:66 (discriminator 1)
>
> #12  0x50B1F9 in run_pwscf_ at run_pwscf.f90:142
>
> #13  0x409243 in MAIN__ at pwscf.f90:98
>
>
> ===================================================================================
>
> =   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>
> =   PID 417219 RUNNING AT ssl_hn
>
> =   EXIT CODE: 139
>
> =   CLEANING UP REMAINING PROCESSES
>
> =   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
>
>
> ===================================================================================
>
>
> ===================================================================================
>
> =   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>
> =   PID 417219 RUNNING AT ssl_hn
>
> =   EXIT CODE: 11
>
> =   CLEANING UP REMAINING PROCESSES
>
> =   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
>
>
> ===================================================================================
>
>    Intel(R) MPI Library troubleshooting guide:
>
>       https://software.intel.com/node/561764
> ===================================================================================
>
>
>
> For assimilation and dissemination of knowledge, visit cakes.cdac.in
>
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>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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