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<p class="MsoNormal"><span style="font-family:"CMU Bright Roman"">Dear Nicola,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"CMU Bright Roman"">This patch worked perfectly! Thanks so much for your prompt response. Out of curiosity, is this bug due to a miscommunication stemming from excluded bands or disentanglement—since nbnd (from
PWSCF) and the “effective_nbnd”==num_wann differ?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"CMU Bright Roman";color:black">Sincerely yours,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"CMU Bright Roman";color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"CMU Bright Roman";color:black">Jacob Williams<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"CMU Bright Roman";color:black">Ph.D. candidate, Yang group<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"CMU Bright Roman";color:black">Duke University Department of Chemistry
</span><span style="font-family:"CMU Bright Roman""><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">developers <developers-bounces@lists.quantum-espresso.org> on behalf of Colonna Nicola (PSI) <nicola.colonna@psi.ch><br>
<b>Date: </b>Friday, November 25, 2022 at 8:28 AM<br>
<b>To: </b>developers@lists.quantum-espresso.org <developers@lists.quantum-espresso.org><br>
<b>Subject: </b>Re: [QE-developers] Segmentation fault in wann2kcw<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">Dear Jacob,<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> Thanks for reporting this. It's a (known) bug. It will be fixed in the next official release of KCW.
<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> In the meanwhile, please try the following patch:<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">diff --git a/KCW/src/kcw_io_new.f90 b/KCW/src/kcw_io_new.f90
<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">index 379114d30..da248ec23 100644<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">--- a/KCW/src/kcw_io_new.f90<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">+++ b/KCW/src/kcw_io_new.f90<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">@@ -516,7 +516,7 @@ MODULE io_kcw<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> !<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> IF ( my_bgrp_id == root_bgrp_id ) CALL write_wfc( iunpun, &<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> filename, root_bgrp, intra_bgrp_comm, ik_g, tpiba*xk(:,ik), &<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">- ispin, nspin, evc0, npw_g, gamma_only, nbnd, &<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">+ ispin, nspin, evc0, npw_g, gamma_only, num_wann, &<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> igk_l2g_kdip(:), ngk(ik), tpiba*bg(:,1), tpiba*bg(:,2), &<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> tpiba*bg(:,3), mill_k, 1.D0 )<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> !<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">@@ -633,6 +633,7 @@ MODULE io_kcw<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> USE mp, ONLY : mp_sum, mp_max<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> USE io_base, ONLY : read_wfc<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> USE lsda_mod, ONLY : nspin, isk, nspin<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">+ USE control_kcw, ONLY : num_wann<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> !<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> IMPLICIT NONE<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> !<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">@@ -722,7 +723,7 @@ MODULE io_kcw<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> ! ... here one should check for consistency between what is read<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> ! ... and what is expected<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> !<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">- IF ( nbnd_ < nbnd ) THEN<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">+ IF ( nbnd_ < num_wann ) THEN<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> WRITE (msg,'("The number of bands for this run is",I6,", but only",&<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> & I6," bands were read from file")') nbnd, nbnd_ <o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"> CALL errore ('pw_restart - read_collected_wfc', msg, 1 )<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">Please let me know if this fixes the issue.<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">Best REgards,<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:10.0pt;color:black">Nicola Colonna
<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:Helvetica">-----------------------------------------------------</span><span style="font-size:10.0pt;font-family:"Tahoma",sans-serif"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:Helvetica;color:black">PAUL SCHERRER INSTITUT</span><span style="font-size:10.0pt;font-family:"Tahoma",sans-serif"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:Helvetica">Nicola S. Colonna<br>
<br>
<span style="color:black"><o:p></o:p></span></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:Helvetica;color:black">WHGA/150<br>
CH-5232 Villigen-PSI<o:p></o:p></span></p>
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<p class="MsoNormal"><b><span style="color:black">From:</span></b><span style="color:black"> developers <developers-bounces@lists.quantum-espresso.org> on behalf of Jacob Williams <jacob.z.williams@duke.edu><br>
<b>Sent:</b> Wednesday, 23 November 2022 15:20<br>
<b>To:</b> developers@lists.quantum-espresso.org <developers@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-developers] Segmentation fault in wann2kcw</span> <o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman"">Dear all,</span><o:p></o:p></p>
<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""> </span><o:p></o:p></p>
<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman"">I’ve run into a problem with segfaults in the part of KCW::wann2kcw that writes the rotated wavefunction for molecules in a supercell. The problem seems to occur when the cell
size is big enough.</span><o:p></o:p></p>
<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""> </span><o:p></o:p></p>
<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman"">Here I ran water with 4 occupied and 3 empty bands (disentangled from 14 nscf bands), in PBE with optimized norm-conserving Vanderbilt pseudopotentials (sr correction). The
ecutwfc = 100 Ry, and unit cell size is 15 angstroms (ibrav = 1).</span><o:p></o:p></p>
<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""> </span><o:p></o:p></p>
<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman"">Any help in understanding the origin of this segfault would be appreciated! Thank you in advance.</span><o:p></o:p></p>
<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""> </span><o:p></o:p></p>
<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman"">Here is the stack trace (Intel compiler and MKL, MPI but no OpenMP, Linux machine):</span><o:p></o:p></p>
<p class="xp1"><span class="xs1">forrtl: severe (174): SIGSEGV, segmentation fault occurred</span><o:p></o:p></p>
<p class="xp1"><span class="xs1">Image</span><span class="xapple-converted-space">
</span><span class="xs1">PC</span><span class="xapple-converted-space">
</span><span class="xs1">Routine</span><span class="xapple-converted-space">
</span><span class="xs1">Line</span><span class="xapple-converted-space"> </span>
<span class="xs1">Source</span><span class="xapple-converted-space"> </span><o:p></o:p></p>
<p class="xp1"><span class="xs1">kcw.x</span><span class="xapple-converted-space">
</span><span class="xs1">0000000000F5FE9A</span><span class="xapple-converted-space">
</span><span class="xs1">Unknown </span><span class="xapple-converted-space">
</span><span class="xs1">Unknown</span><span class="xapple-converted-space"> </span>
<span class="xs1">Unknown</span><o:p></o:p></p>
<p class="xp1"><span class="xs1">libpthread-2.28.s</span><span class="xapple-converted-space">
</span><span class="xs1">00007FCEC88E0730</span><span class="xapple-converted-space">
</span><span class="xs1">Unknown </span><span class="xapple-converted-space">
</span><span class="xs1">Unknown</span><span class="xapple-converted-space"> </span>
<span class="xs1">Unknown</span><o:p></o:p></p>
<p class="xp1"><span class="xs1">kcw.x</span><span class="xapple-converted-space">
</span><span class="xs1">00000000009E46CD</span><span class="xapple-converted-space">
</span><span class="xs1">mp_wave_mp_mergew </span><span class="xapple-converted-space">
</span><span class="xs1">102</span><span class="xapple-converted-space"> </span>
<span class="xs1">mp_wave.f90</span><o:p></o:p></p>
<p class="xp1"><span class="xs1">kcw.x</span><span class="xapple-converted-space">
</span><span class="xs1">00000000008F4B96</span><span class="xapple-converted-space">
</span><span class="xs1">io_base_mp_write_ </span><span class="xapple-converted-space">
</span><span class="xs1">176</span><span class="xapple-converted-space"> </span>
<span class="xs1">io_base.f90</span><o:p></o:p></p>
<p class="xp1"><span class="xs1">kcw.x</span><span class="xapple-converted-space">
</span><span class="xs1">00000000004329CB</span><span class="xapple-converted-space">
</span><span class="xs1">io_kcw_mp_write_m </span><span class="xapple-converted-space">
</span><span class="xs1">517</span><span class="xapple-converted-space"> </span>
<span class="xs1">kcw_io_new.f90</span><o:p></o:p></p>
<p class="xp1"><span class="xs1">kcw.x</span><span class="xapple-converted-space">
</span><span class="xs1">00000000004072D0</span><span class="xapple-converted-space">
</span><span class="xs1">wann2kcw_</span><span class="xapple-converted-space">
</span><span class="xs1">30</span><span class="xapple-converted-space"> </span><span class="xs1">wann2kcw.f90</span><o:p></o:p></p>
<p class="xp1"><span class="xs1">kcw.x</span><span class="xapple-converted-space">
</span><span class="xs1">000000000040721B</span><span class="xapple-converted-space">
</span><span class="xs1">MAIN__ </span><span class="xapple-converted-space">
</span><span class="xs1">49</span><span class="xapple-converted-space"> </span><span class="xs1">kcw.f90</span><o:p></o:p></p>
<p class="xp1"><span class="xs1">kcw.x</span><span class="xapple-converted-space">
</span><span class="xs1">0000000000407162</span><span class="xapple-converted-space">
</span><span class="xs1">Unknown </span><span class="xapple-converted-space">
</span><span class="xs1">Unknown</span><span class="xapple-converted-space"> </span>
<span class="xs1">Unknown</span><o:p></o:p></p>
<p class="xp1"><span class="xs1">libc-2.28.so </span><span class="xapple-converted-space">
</span><span class="xs1">00007FCEC85AD09B</span><span class="xapple-converted-space">
</span><span class="xs1">__libc_start_main </span><span class="xapple-converted-space">
</span><span class="xs1">Unknown</span><span class="xapple-converted-space"> </span>
<span class="xs1">Unknown</span><o:p></o:p></p>
<p class="xp1"><span class="xs1">kcw.x</span><span class="xapple-converted-space">
</span><span class="xs1">000000000040706A</span><span class="xapple-converted-space">
</span><span class="xs1">Unknown </span><span class="xapple-converted-space">
</span><span class="xs1">Unknown</span><span class="xapple-converted-space"> </span>
<span class="xs1">Unknown</span><o:p></o:p></p>
<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""> </span><o:p></o:p></p>
<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""> </span><o:p></o:p></p>
<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Sincerely yours,</span><o:p></o:p></p>
<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black"> </span><o:p></o:p></p>
<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Jacob Williams</span><o:p></o:p></p>
<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Ph.D. candidate, Yang group</span><o:p></o:p></p>
<p class="xmsonormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Duke University Department of Chemistry
</span><o:p></o:p></p>
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