<html xmlns:v="urn:schemas-microsoft-com:vml" 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=us-ascii">
<meta name="Generator" content="Microsoft Word 14 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:"Lucida Console";
panose-1:2 11 6 9 4 5 4 2 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri","sans-serif";
mso-fareast-language:EN-US;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
span.EmailStyle17
{mso-style-type:personal-compose;
font-family:"Calibri","sans-serif";
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;
font-family:"Calibri","sans-serif";
mso-fareast-language:EN-US;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:70.85pt 70.85pt 70.85pt 70.85pt;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="NL" link="blue" vlink="purple">
<div class="WordSection1">
<p class="MsoNormal">Dear WIEN2k users,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="EN-GB">When using the WIEN2k_18.1 version of the nlvdw module (parallel or sequential mode) I get the following error :<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">forrtl: severe (174): SIGSEGV, segmentation fault occurred<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">Image PC Routine Line Source
<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">nlvdw 0000000000594965 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">nlvdw 0000000000592587 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">nlvdw 000000000054B8B4 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">nlvdw 000000000054B6C6 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">nlvdw 00000000004FE286 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">nlvdw 0000000000502130 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">libpthread.so.0 00002B581273F370 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">nlvdw 000000000041529B get_q0_on_grid_ 133 get_q0_on_grid.f<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">nlvdw 0000000000421487 MAIN__ 200 vdw.F<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">nlvdw 00000000004032DE Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">libc.so.6 00002B5817004B35 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">nlvdw 00000000004031E9 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">real 0m2.573s<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">user 0m2.469s<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">sys 0m0.046s<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">cat: No match.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">grep: *scf1*: No such file or directory<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">grep: lapw2*.error: No such file or directory</span><span lang="EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:NL">The calculation was done for a unit cell of MoS2 in the sequential case, and a supercell of MoS2 in the parallel case. When I switched back to the WIEN2k_17.1 version (using ./userconfig_lapw
and restarting the bash shell) and run the job with the exact same parameters I do not get an error and the job converges just fine. I compiled both versions (WIEN2k_17.1 and WIEN2k_18.1) with the intel 2016 parallel studio package and the same FFTW packages
(fftw-3.3.8). I used LIBXC-4.1.1 for WIEN2k_18.1 and LIBXC-3.0.0 for WIEN2k_17.1. If I run a job(parallel or sequential) without the nlvdw module in WIEN2k_18.1 then I do not get the error seen above and the job converges.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:NL"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:NL"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:NL">Kind regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:NL">Luigi Maduro<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:NL">PhD candidate<br>
Kavli Institute of Nanoscience<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:NL">Department of Quantum Nanoscience<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:NL">Faculty of Applied Sciences<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:NL">Delft University of Technology<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
</body>
</html>