<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:"CMU Bright Roman";
panose-1:2 0 6 3 0 0 0 0 0 0;}
@font-face
{font-family:"Times New Roman \(Body CS\)";
panose-1:2 11 6 4 2 2 2 2 2 4;}
@font-face
{font-family:Menlo;
panose-1:2 11 6 9 3 8 4 2 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
font-size:12.0pt;
font-family:"Calibri",sans-serif;}
p.p1, li.p1, div.p1
{mso-style-name:p1;
margin:0in;
font-size:10.5pt;
font-family:Menlo;
color:black;}
span.s1
{mso-style-name:s1;}
span.apple-converted-space
{mso-style-name:apple-converted-space;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:12.0pt;
font-family:"Calibri",sans-serif;}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.WordSection1
{page:WordSection1;}
--></style>
</head>
<body lang="EN-US" link="#0563C1" vlink="#954F72" style="word-wrap:break-word">
<div class="WordSection1">
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman"">Dear all,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
<p class="MsoNormal"><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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
<p class="MsoNormal"><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).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
<p class="MsoNormal"><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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
<p class="MsoNormal"><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):<o:p></o:p></span></p>
<p class="p1"><span class="s1">forrtl: severe (174): SIGSEGV, segmentation fault occurred</span><o:p></o:p></p>
<p class="p1"><span class="s1">Image</span><span class="apple-converted-space">
</span><span class="s1">PC</span><span class="apple-converted-space">
</span><span class="s1">Routine</span><span class="apple-converted-space">
</span><span class="s1">Line</span><span class="apple-converted-space"> </span>
<span class="s1">Source</span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="s1">kcw.x</span><span class="apple-converted-space">
</span><span class="s1">0000000000F5FE9A</span><span class="apple-converted-space">
</span><span class="s1">Unknown </span><span class="apple-converted-space">
</span><span class="s1">Unknown</span><span class="apple-converted-space"> </span>
<span class="s1">Unknown</span><o:p></o:p></p>
<p class="p1"><span class="s1">libpthread-2.28.s</span><span class="apple-converted-space">
</span><span class="s1">00007FCEC88E0730</span><span class="apple-converted-space">
</span><span class="s1">Unknown </span><span class="apple-converted-space">
</span><span class="s1">Unknown</span><span class="apple-converted-space"> </span>
<span class="s1">Unknown</span><o:p></o:p></p>
<p class="p1"><span class="s1">kcw.x</span><span class="apple-converted-space">
</span><span class="s1">00000000009E46CD</span><span class="apple-converted-space">
</span><span class="s1">mp_wave_mp_mergew </span><span class="apple-converted-space">
</span><span class="s1">102</span><span class="apple-converted-space"> </span><span class="s1">mp_wave.f90</span><o:p></o:p></p>
<p class="p1"><span class="s1">kcw.x</span><span class="apple-converted-space">
</span><span class="s1">00000000008F4B96</span><span class="apple-converted-space">
</span><span class="s1">io_base_mp_write_ </span><span class="apple-converted-space">
</span><span class="s1">176</span><span class="apple-converted-space"> </span><span class="s1">io_base.f90</span><o:p></o:p></p>
<p class="p1"><span class="s1">kcw.x</span><span class="apple-converted-space">
</span><span class="s1">00000000004329CB</span><span class="apple-converted-space">
</span><span class="s1">io_kcw_mp_write_m </span><span class="apple-converted-space">
</span><span class="s1">517</span><span class="apple-converted-space"> </span><span class="s1">kcw_io_new.f90</span><o:p></o:p></p>
<p class="p1"><span class="s1">kcw.x</span><span class="apple-converted-space">
</span><span class="s1">00000000004072D0</span><span class="apple-converted-space">
</span><span class="s1">wann2kcw_</span><span class="apple-converted-space">
</span><span class="s1">30</span><span class="apple-converted-space"> </span><span class="s1">wann2kcw.f90</span><o:p></o:p></p>
<p class="p1"><span class="s1">kcw.x</span><span class="apple-converted-space">
</span><span class="s1">000000000040721B</span><span class="apple-converted-space">
</span><span class="s1">MAIN__ </span><span class="apple-converted-space">
</span><span class="s1">49</span><span class="apple-converted-space"> </span><span class="s1">kcw.f90</span><o:p></o:p></p>
<p class="p1"><span class="s1">kcw.x</span><span class="apple-converted-space">
</span><span class="s1">0000000000407162</span><span class="apple-converted-space">
</span><span class="s1">Unknown </span><span class="apple-converted-space">
</span><span class="s1">Unknown</span><span class="apple-converted-space"> </span>
<span class="s1">Unknown</span><o:p></o:p></p>
<p class="p1"><span class="s1">libc-2.28.so </span><span class="apple-converted-space">
</span><span class="s1">00007FCEC85AD09B</span><span class="apple-converted-space">
</span><span class="s1">__libc_start_main </span><span class="apple-converted-space">
</span><span class="s1">Unknown</span><span class="apple-converted-space"> </span>
<span class="s1">Unknown</span><o:p></o:p></p>
<p class="p1"><span class="s1">kcw.x</span><span class="apple-converted-space">
</span><span class="s1">000000000040706A</span><span class="apple-converted-space">
</span><span class="s1">Unknown </span><span class="apple-converted-space">
</span><span class="s1">Unknown</span><span class="apple-converted-space"> </span>
<span class="s1">Unknown</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Sincerely yours,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Jacob Williams<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Ph.D. candidate, Yang group<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Duke University Department of Chemistry
<o:p></o:p></span></p>
</div>
</body>
</html>