<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<p>Hi Prof. Blaha,</p>
<p><br>
</p>
<p> I have repeated the calculation as you suggested. I have used current work directory</p>
<p>as SCRATCH but I got the same error. I don't see anything wrong with lapw1. The</p>
<p>vector and eigenvalues files are there for both up and dn spin and the length of</p>
<p>error files is non-zero only for lapwso.error. I didn't get also any error message </p>
<p>due to disk space in the output error file. So I am not sure what is causing the error.</p>
<p>Please let me know if I need to check anything else.</p>
<p><br>
</p>
<p>Thanks,</p>
<p>Fhokrul</p>
<br>
<br>
<div style="color: rgb(0, 0, 0);">
<div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Friday, November 11, 2016 6:34 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] lapwso_mpi error</font>
<div> </div>
</div>
</div>
<font size="2"><span style="font-size:10pt;">
<div class="PlainText">At first I would have guessed that you run out of memory (need more
<br>
cores for 300 atom cells). However, the error message points to the fact <br>
that already lapw1 had a problem. Disk space ?? Or the scratch file <br>
system was changed on your batch job ....<br>
<br>
Try to repeat it with lapw1/lapwso in the same batch job.<br>
<br>
Am 11.11.2016 um 01:50 schrieb Md. Fhokrul Islam:<br>
> Hi Prof. Blaha and Wien2k users,<br>
><br>
><br>
> I am trying to run a spin-orbit calculation for an impurity problem<br>
> with a surface supercell<br>
><br>
> containing 360 atoms. lapw1 worked fine but lapwso crashed with the<br>
> following error message.<br>
><br>
> Could you please let me know how to fix it.<br>
><br>
><br>
><br>
> 1. case.dayfile:<br>
><br>
><br>
>> lapwso -up -p -c (00:53:15) running LAPWSO in parallel mode<br>
> ** LAPWSO crashed!<br>
> 1228.960u 24.221s 21:17.83 98.0% 0+0k 7280+7712io 19pf+0w<br>
> error: command<br>
> /lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-iomkl/lapwsopara -up -c<br>
> lapwso.def failed<br>
><br>
>> stop error<br>
><br>
><br>
> 2. lapwso.error:<br>
><br>
><br>
> ** Error in Parallel LAPWSO<br>
> ** Error in Parallel LAPWSO<br>
><br>
><br>
> 3. output error file:<br>
><br>
><br>
> forrtl: severe (24): end-of-file during read, unit 9, file<br>
> /local/slurmtmp.287632/3Mn.vectordn_1<br>
> Image PC Routine Line<br>
> Source<br>
> lapwso_mpi 00000000004634E3 Unknown Unknown Unknown<br>
> lapwso_mpi 000000000047F3C4 Unknown Unknown Unknown<br>
> lapwso_mpi 000000000042BA1F kptin_ 56 kptin.F<br>
> lapwso_mpi 0000000000431566 MAIN__ 523 lapwso.F<br>
> lapwso_mpi 000000000040B3EE Unknown Unknown Unknown<br>
> libc.so.6 00002B4243E6BB15 Unknown Unknown Unknown<br>
> lapwso_mpi 000000000040B2E9 Unknown Unknown Unknown<br>
><br>
><br>
><br>
> Thanks,<br>
> Fhokrul<br>
><br>
><br>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" id="LPlnk288581" previewremoved="true">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
<div id="LPBorder_GT_14788755474230.675333467886039" style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;">
<table id="LPContainer_14788755474190.8373968965651044" cellspacing="0" style="width: 90%; background-color: rgb(255, 255, 255); position: relative; overflow: auto; padding-top: 20px; padding-bottom: 20px; margin-top: 20px; border-top: 1px dotted rgb(200, 200, 200); border-bottom: 1px dotted rgb(200, 200, 200);">
<tbody>
<tr valign="top" style="border-spacing: 0px;">
<td id="TextCell_14788755474210.5543834564187016" colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;">
<div id="LPRemovePreviewContainer_14788755474210.4600822020455544"></div>
<div id="LPTitle_14788755474210.9698297904783519" style="top: 0px; color: rgb(0, 120, 215); font-weight: normal; font-size: 21px; font-family: wf_segoe-ui_light, "Segoe UI Light", "Segoe WP Light", "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; line-height: 21px;">
<a id="LPUrlAnchor_14788755474220.7615811534328789" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank" style="text-decoration: none;">Wien -- A Mailing list for WIEN2k users</a></div>
<div id="LPMetadata_14788755474220.9960238084497981" style="margin: 10px 0px 16px; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 14px;">
zeus.theochem.tuwien.ac.at</div>
<div id="LPDescription_14788755474230.8800627442188911" style="display: block; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 20px; max-height: 100px; overflow: hidden;">
A Mailing list for WIEN2k users. Please post questions, suggestions or comments about WIEN2k ONLY in this list. Please follow the following "Nettiquette" (depending ...</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
<br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" id="LPlnk191681" previewremoved="true">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
<div id="LPBorder_GT_14788755469930.7979339786110626" style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;">
<table id="LPContainer_14788755469860.6024826361644071" cellspacing="0" style="width: 90%; background-color: rgb(255, 255, 255); position: relative; overflow: auto; padding-top: 20px; padding-bottom: 20px; margin-top: 20px; border-top: 1px dotted rgb(200, 200, 200); border-bottom: 1px dotted rgb(200, 200, 200);">
<tbody>
<tr valign="top" style="border-spacing: 0px;">
<td id="TextCell_14788755469890.8926997786886695" colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;">
<div id="LPRemovePreviewContainer_14788755469890.6056858829622045"></div>
<div id="LPTitle_14788755469890.8108698311148099" style="top: 0px; color: rgb(0, 120, 215); font-weight: normal; font-size: 21px; font-family: wf_segoe-ui_light, "Segoe UI Light", "Segoe WP Light", "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; line-height: 21px;">
<a id="LPUrlAnchor_14788755469910.7010076651350792" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank" style="text-decoration: none;">Messages by Thread - The Mail Archive</a></div>
<div id="LPMetadata_14788755469910.7192176770492651" style="margin: 10px 0px 16px; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 14px;">
www.mail-archive.com</div>
<div id="LPDescription_14788755469920.13515954734221935" style="display: block; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 20px; max-height: 100px; overflow: hidden;">
Messages by Thread [Wien] convert to grace file Amir lot Re: [Wien] convert to grace file Peter Blaha; Re: [Wien] convert to grace file Amir lot </div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
<br>
><br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: blaha@theochem.tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at" id="LPlnk480146" previewremoved="true">
http://www.wien2k.at</a>
<div id="LPBorder_GT_14788756044890.3879165215338336" style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;">
<table id="LPContainer_14788756044870.5175054208075169" cellspacing="0" style="width: 90%; background-color: rgb(255, 255, 255); position: relative; overflow: auto; padding-top: 20px; padding-bottom: 20px; margin-top: 20px; border-top: 1px dotted rgb(200, 200, 200); border-bottom: 1px dotted rgb(200, 200, 200);">
<tbody>
<tr valign="top" style="border-spacing: 0px;">
<td id="TextCell_14788756044880.6415962318992585" colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;">
<div id="LPRemovePreviewContainer_14788756044880.22355799482312677"></div>
<div id="LPTitle_14788756044880.4085483730816655" style="top: 0px; color: rgb(0, 120, 215); font-weight: normal; font-size: 21px; font-family: wf_segoe-ui_light, "Segoe UI Light", "Segoe WP Light", "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; line-height: 21px;">
<a id="LPUrlAnchor_14788756044880.1438976552369875" href="http://www.wien2k.at/" target="_blank" style="text-decoration: none;">WIEN 2k</a></div>
<div id="LPMetadata_14788756044880.17077391459661317" style="margin: 10px 0px 16px; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 14px;">
www.wien2k.at</div>
<div id="LPDescription_14788756044890.428517390713101" style="display: block; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 20px; max-height: 100px; overflow: hidden;">
The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential ...</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
<br>
WWW: <a href="http://www.imc.tuwien.ac.at/staff/tc_group_e.php" id="LPlnk563539" previewremoved="true">
http://www.imc.tuwien.ac.at/staff/tc_group_e.php</a>
<div id="LPBorder_GT_14788756048460.748073083732419" style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;">
<table id="LPContainer_14788756048420.32001080899279644" cellspacing="0" style="width: 90%; background-color: rgb(255, 255, 255); position: relative; overflow: auto; padding-top: 20px; padding-bottom: 20px; margin-top: 20px; border-top: 1px dotted rgb(200, 200, 200); border-bottom: 1px dotted rgb(200, 200, 200);">
<tbody>
<tr valign="top" style="border-spacing: 0px;">
<td id="TextCell_14788756048430.021898634401786188" colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;">
<div id="LPRemovePreviewContainer_14788756048430.19580214577084476"></div>
<div id="LPTitle_14788756048430.6252838978636506" style="top: 0px; color: rgb(0, 120, 215); font-weight: normal; font-size: 21px; font-family: wf_segoe-ui_light, "Segoe UI Light", "Segoe WP Light", "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; line-height: 21px;">
<a id="LPUrlAnchor_14788756048440.6797496938267673" href="http://www.imc.tuwien.ac.at/staff/tc_group_e.php" target="_blank" style="text-decoration: none;">Institute Technische Universität Wien : Fehler 404 - Seite nicht gefunden</a></div>
<div id="LPMetadata_14788756048440.18439234743810995" style="margin: 10px 0px 16px; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 14px;">
www.imc.tuwien.ac.at</div>
<div id="LPDescription_14788756048450.8073011416723159" style="display: block; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 20px; max-height: 100px; overflow: hidden;">
Technische Universität Wien, TU Wien</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
<br>
--------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac.at<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" id="LPlnk726164" previewremoved="true">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
<div id="LPBorder_GT_14788756046800.8716225618668607" style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;">
<table id="LPContainer_14788756046740.039333218290491745" cellspacing="0" style="width: 90%; background-color: rgb(255, 255, 255); position: relative; overflow: auto; padding-top: 20px; padding-bottom: 20px; margin-top: 20px; border-top: 1px dotted rgb(200, 200, 200); border-bottom: 1px dotted rgb(200, 200, 200);">
<tbody>
<tr valign="top" style="border-spacing: 0px;">
<td id="TextCell_14788756046750.19341998434885355" colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;">
<div id="LPRemovePreviewContainer_14788756046750.816396962936941"></div>
<div id="LPTitle_14788756046750.6705474813252084" style="top: 0px; color: rgb(0, 120, 215); font-weight: normal; font-size: 21px; font-family: wf_segoe-ui_light, "Segoe UI Light", "Segoe WP Light", "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; line-height: 21px;">
<a id="LPUrlAnchor_14788756046760.7588199108512659" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank" style="text-decoration: none;">Wien -- A Mailing list for WIEN2k users</a></div>
<div id="LPMetadata_14788756046760.4080342278425684" style="margin: 10px 0px 16px; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 14px;">
zeus.theochem.tuwien.ac.at</div>
<div id="LPDescription_14788756046770.2679376128243409" style="display: block; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 20px; max-height: 100px; overflow: hidden;">
A Mailing list for WIEN2k users. Please post questions, suggestions or comments about WIEN2k ONLY in this list. Please follow the following "Nettiquette" (depending ...</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
<br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" id="LPlnk735213" previewremoved="true">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
<div id="LPBorder_GT_14788756648190.9381311201639086" style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;">
<table id="LPContainer_14788756648140.8375507194243501" cellspacing="0" style="width: 90%; background-color: rgb(255, 255, 255); position: relative; overflow: auto; padding-top: 20px; padding-bottom: 20px; margin-top: 20px; border-top: 1px dotted rgb(200, 200, 200); border-bottom: 1px dotted rgb(200, 200, 200);">
<tbody>
<tr valign="top" style="border-spacing: 0px;">
<td id="TextCell_14788756648150.1767449152983085" colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;">
<div id="LPRemovePreviewContainer_14788756648150.6821437716432706"></div>
<div id="LPTitle_14788756648150.6311235558569406" style="top: 0px; color: rgb(0, 120, 215); font-weight: normal; font-size: 21px; font-family: wf_segoe-ui_light, "Segoe UI Light", "Segoe WP Light", "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; line-height: 21px;">
<a id="LPUrlAnchor_14788756648160.23847338084218817" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank" style="text-decoration: none;">Messages by Thread - The Mail Archive</a></div>
<div id="LPMetadata_14788756648170.6783313676477314" style="margin: 10px 0px 16px; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 14px;">
www.mail-archive.com</div>
<div id="LPDescription_14788756648180.8692329439821804" style="display: block; color: rgb(102, 102, 102); font-weight: normal; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 20px; max-height: 100px; overflow: hidden;">
Messages by Thread [Wien] convert to grace file Amir lot Re: [Wien] convert to grace file Peter Blaha; Re: [Wien] convert to grace file Amir lot </div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
<br>
</div>
</span></font></div>
</div>
</body>
</html>