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 <[email protected]> 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 > > [image: 150th Anniversary Mahatma Gandhi] > > ------------------------------------------------------------------------------------------------------------ > > [ C-DAC is on Social-Media too. Kindly follow us at: > Facebook: https://www.facebook.com/CDACINDIA & Twitter: @cdacindia ] > > This e-mail is for the sole use of the intended recipient(s) and may > contain confidential and privileged information. If you are not the > intended recipient, please contact the sender by reply e-mail and destroy > all copies and the original message. Any unauthorized review, use, > disclosure, dissemination, forwarding, printing or copying of this email > is strictly prohibited and appropriate legal action will be taken. > ------------------------------------------------------------------------------------------------------------ > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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