<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<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 now tried MPI version of spin-orbit calculation for few different systems.</p>
<p>For smallest system, like a GaAs unit cell, I don't have any problem. But for large</p>
<p>systems containing more than 100 atoms, job crashes at LAPWSO at 1st cycle. </p>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
The error message is similar in all cases:</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
LAPW0 END</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
LAPW1 END</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
LAPW1 END</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
forrtl: severe (24): end-of-file during read, unit 9, file /lunarc/nobackup/users/eishfh/WIEN2k/test/Sb2Te3/test/./test.vectordn_1</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
Image PC Routine Line Source </div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
lapwso_mpi 00000000004634E3 Unknown Unknown Unknown</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
lapwso_mpi 000000000047F3C4 Unknown Unknown Unknown</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
lapwso_mpi 000000000042BA1F kptin_ 56 kptin.F</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
lapwso_mpi 0000000000431566 MAIN__ 523 lapwso.F</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
lapwso_mpi 000000000040B3EE Unknown Unknown Unknown</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
libc.so.6 00002B4D5A25CB15 Unknown Unknown Unknown</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
lapwso_mpi 000000000040B2E9 Unknown Unknown Unknown</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<br>
</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<br>
</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
The size of the vector files after LAPW1:</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<br>
</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<div>-rw-r--r-- 1 eishfh kalmar 7429247822 Nov 14 19:02 test.vectordn_1</div>
<div>-rw-r--r-- 1 eishfh kalmar 10800 Nov 14 19:03 test.vectorsodn_1</div>
<div>-rw-r--r-- 1 eishfh kalmar 10800 Nov 14 19:03 test.vectorsoup_1</div>
<div>-rw-r--r-- 1 eishfh kalmar 7661483838 Nov 14 18:21 test.vectorup_1</div>
<div><br>
</div>
Are the sizes for both up and down vector files supposed to be the same? Is there</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
any way I can check if these unformatted files are corrupted/incomplete? </div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<br>
</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
Since MPI version works for small system, I am not sure what could be the problem?</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
The system where I am running the job or in MPI version of LAPWSO? I think disk</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
space is not an issue, otherwise I would get an error related to that.</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<br>
</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
I would appreciate if you could suggest me something.</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<br>
</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
Thanks,</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
Fhokrul</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<br>
</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<br>
</div>
<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 7:12 PM<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">> I have repeated the calculation as you suggested. I have used current
<br>
> work directory as SCRATCH but I got the same error. I don't see<br>
> anything wrong with lapw1.<br>
<br>
You have to send us detailed error messages.<br>
<br>
It cannot be true that your SCRATCH is the working directory, when an <br>
error points to /local/slurmtmp.287632/3Mn.vectordn_1<br>
<br>
What is your error now ?<br>
<br>
Do you see this missing file:<br>
/local/slurmtmp.287632/3Mn.vectordn_1<br>
<br>
When doing ll *vector*<br>
in the "correct" directory, what length do these files have ?<br>
<br>
PS: There was a bugreport for non-square processor grids (20=4*5) and <br>
RLOs. Did you fix that ?<br>
Eventually try 16 cores only.<br>
<br>
Am 11.11.2016 um 16:01 schrieb Md. Fhokrul Islam:<br>
>> /local/slurmtmp.287632/3Mn.vectordn_1<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="LPlnk550759" previewremoved="true">
http://www.wien2k.at</a>
<div id="LPBorder_GT_14793056794090.278844015533779" style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;">
<table id="LPContainer_14793056794070.7500444797405768" 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_14793056794080.9400104041432755" colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;">
<div id="LPRemovePreviewContainer_14793056794080.4066127096405894"></div>
<div id="LPTitle_14793056794080.2781394880834518" 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_14793056794080.299815602200616" href="http://www.wien2k.at/" target="_blank" style="text-decoration: none;">WIEN 2k</a></div>
<div id="LPMetadata_14793056794080.13347951690578364" 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_14793056794090.821099164750736" 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="LPlnk630063" previewremoved="true">
http://www.imc.tuwien.ac.at/staff/tc_group_e.php</a>
<div id="LPBorder_GT_14793056817460.8252769536960523" style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;">
<table id="LPContainer_14793056817420.9170076217892122" 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_14793056817430.8022801543950839" colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;">
<div id="LPRemovePreviewContainer_14793056817430.7133154268278943"></div>
<div id="LPTitle_14793056817430.2911730242855557" 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_14793056817440.5123568726983261" 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_14793056817440.8160237589310446" 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_14793056817450.48862781669253685" 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="LPlnk924346" previewremoved="true">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
<div id="LPBorder_GT_14793057380700.20887174556927568" style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;">
<table id="LPContainer_14793057380650.6500006111292693" 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_14793057380660.7574628655632067" colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;">
<div id="LPRemovePreviewContainer_14793057380660.3332615213939609"></div>
<div id="LPTitle_14793057380660.21347330675632703" 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_14793057380670.9533517428935292" 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_14793057380670.34691859774054357" 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_14793057380680.24126913803146" 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="LPlnk963411" previewremoved="true">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
<div id="LPBorder_GT_14793057382260.050205735526153816" style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;">
<table id="LPContainer_14793057382210.8845044279004448" 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_14793057382230.6067468898533301" colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;">
<div id="LPRemovePreviewContainer_14793057382230.0802703955679358"></div>
<div id="LPTitle_14793057382230.9731155067207442" 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_14793057382240.37458152268325184" 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_14793057382240.05831925407614258" 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_14793057382250.3389622752087522" 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>