<div dir="ltr"><div>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.</div><div><br></div><div>Paolo<br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jan 21, 2020 at 7:20 AM barunachalam <<a href="mailto:barunachalam@cdac.in">barunachalam@cdac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><u></u>
<div>
<div>
Dear Sir,
</div>
<div>
<p> I am getting the error <strong><em>Program received signal SIGSEGV: Segmentation fault - invalid memory reference, </em></strong>during relax calculation of Pt12-Rh structure. However, in case Pt12-Au structure, there is no error and it is converging fully.</p>
<p> I would like to know whether, the issue with &control, &electron, &ion configuration or any software issue.</p>
<p> Thanks and Regards,</p>
<p> B.Arunachalam</p>
<p> Research Scholar,</p>
<p> NIT Trichy</p>
<p> </p>
<p> <strong>Configuration sample</strong></p>
<p> <span style="font-family:arial,helvetica,sans-serif"> &system</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> ibrav = 1, celldm(1) =30.0, nat= 13, ntyp= 2,</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> ecutwfc = 30.0,ecutrho = 300.0,</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> report=1,</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05,</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> noncolin = .false.,</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> nspin=2,</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> nbnd=69,</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> starting_magnetization(1) = 0.5</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> starting_magnetization(2) = 0.5</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> /</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> &electrons</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> mixing_beta = 0.7</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> conv_thr = 1.0d-08</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> electron_damping=0.001,</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> ortho_max=100,</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> emass=500,</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> emass_cutoff=3.,</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> electron_velocities='zero',</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> /</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> &ions</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> ion_dynamics='damp',</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> ion_velocities='zero',</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> ion_radius(1)=1.0,</span></p>
<p><span style="font-family:arial,helvetica,sans-serif"> ion_damping=0.01</span></p>
<p><strong>Error information</strong></p>
<p>total energy = -9255.91088445 Ry</p>
<p> Harris-Foulkes estimate = -9255.91088451 Ry</p>
<p> estimated scf accuracy < 0.00000002 Ry</p>
<p> total magnetization = 0.02 Bohr mag/cell</p>
<p> absolute magnetization = 0.15 Bohr mag/cell</p>
<p> End of self-consistent calculation</p>
<p> convergence NOT achieved after 100 iterations: stopping</p>
<p> Writing output data file PtRu_pbe.save/</p>
<p><strong>Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</strong></p>
<p>Backtrace for this error:</p>
<p>#0 0x7F34E6A1E697</p>
<p>#1 0x7F34E6A1ECDE</p>
<p>#2 0x7F34E5F1A2EF</p>
<p>#3 0xA2324C in __fox_m_fsys_format_MOD_real_dp_str at fox_m_fsys_format.F90:?</p>
<p>#4 0xA22029 in __fox_m_fsys_format_MOD_str_real_dp_fmt at fox_m_fsys_format.F90:?</p>
<p>#5 0xA20F05 in __fox_m_fsys_format_MOD_str_real_dp_array_fmt at fox_m_fsys_format.F90:?</p>
<p>#6 0xA20BA5 in __fox_m_fsys_format_MOD_str_real_dp_array_fmt_chk</p>
<p>#7 0x9D909F in __m_wxml_overloads_MOD_charactersarrayrealdp</p>
<p>#8 0x74661D in __qes_write_module_MOD_qes_write_matrix.part.2 at qes_write_module.f90:2462</p>
<p>#9 0x75112A in qes_write_matrix at qes_write_module.f90:320</p>
<p>#10 0x4F2679 in __pw_restart_new_MOD_pw_write_schema at pw_restart_new.f90:659</p>
<p>#11 0x4E5BAE in punch_ at punch.f90:66 (discriminator 1)</p>
<p>#12 0x50B1F9 in run_pwscf_ at run_pwscf.f90:142</p>
<p>#13 0x409243 in MAIN__ at pwscf.f90:98</p>
<p>===================================================================================</p>
<p>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</p>
<p>= PID 417219 RUNNING AT ssl_hn</p>
<p>= EXIT CODE: 139</p>
<p>= CLEANING UP REMAINING PROCESSES</p>
<p>= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES</p>
<p>===================================================================================</p>
<p>===================================================================================</p>
<p>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</p>
<p>= PID 417219 RUNNING AT ssl_hn</p>
<p>= EXIT CODE: 11</p>
<p>= CLEANING UP REMAINING PROCESSES</p>
<p>= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES</p>
<p>===================================================================================</p>
<p> Intel(R) MPI Library troubleshooting guide:</p>
<p> <a href="https://software.intel.com/node/561764" target="_blank">https://software.intel.com/node/561764</a></p> ===================================================================================
</div>
<br>
<br> For assimilation and dissemination of knowledge, visit <a href="http://cakes.cdac.in" target="_blank">cakes.cdac.in</a>
<br>
<br>
<img alt="150th Anniversary Mahatma Gandhi" src="cid:16fc848872261a901ab1">
<br>
<br>------------------------------------------------------------------------------------------------------------
<br>[ C-DAC is on Social-Media too. Kindly follow us at:
<br>Facebook: <a href="https://www.facebook.com/CDACINDIA" target="_blank">https://www.facebook.com/CDACINDIA</a> & Twitter: @cdacindia ]
<br>
<br>This e-mail is for the sole use of the intended recipient(s) and may
<br>contain confidential and privileged information. If you are not the
<br>intended recipient, please contact the sender by reply e-mail and destroy
<br>all copies and the original message. Any unauthorized review, use,
<br>disclosure, dissemination, forwarding, printing or copying of this email
<br>is strictly prohibited and appropriate legal action will be taken.
<br>------------------------------------------------------------------------------------------------------------
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>