<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=utf-8">
<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:Menlo;
panose-1:2 11 6 9 3 8 4 2 2 4;}
@font-face
{font-family:Consolas;
panose-1:2 11 6 9 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:#0563C1;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:#954F72;
text-decoration:underline;}
pre
{mso-style-priority:99;
mso-style-link:"HTML Preformatted Char";
margin:0cm;
margin-bottom:.0001pt;
font-size:10.0pt;
font-family:"Courier New";}
p.msonormal0, li.msonormal0, div.msonormal0
{mso-style-name:msonormal;
mso-margin-top-alt:auto;
margin-right:0cm;
mso-margin-bottom-alt:auto;
margin-left:0cm;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
p.p1, li.p1, div.p1
{mso-style-name:p1;
margin:0cm;
margin-bottom:.0001pt;
background:white;
font-size:8.5pt;
font-family:Menlo;
color:black;}
span.EmailStyle20
{mso-style-type:personal;
font-family:"Calibri",sans-serif;
color:windowtext;}
span.s1
{mso-style-name:s1;}
span.apple-converted-space
{mso-style-name:apple-converted-space;}
span.HTMLPreformattedChar
{mso-style-name:"HTML Preformatted Char";
mso-style-priority:99;
mso-style-link:"HTML Preformatted";
font-family:"Consolas",serif;}
span.EmailStyle25
{mso-style-type:personal-reply;
font-family:"Calibri",sans-serif;
color:windowtext;}
p.p2, li.p2, div.p2
{mso-style-name:p2;
margin:0cm;
margin-bottom:.0001pt;
background:white;
font-size:8.5pt;
font-family:Menlo;
color:black;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.0pt;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.WordSection1
{page:WordSection1;}
--></style>
</head>
<body lang="EN-GB" link="#0563C1" vlink="#954F72">
<div class="WordSection1">
<p class="MsoNormal"><span style="font-size:11.0pt">Hi Pietro,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Thanks. I should’ve realised that before…! Now it tells me:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> Program PHONON v.6.3MaX starts on 18Jul2019 at 6:33: 8<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> This program is part of the open-source Quantum ESPRESSO suite<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> for quantum simulation of materials; please cite<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> URL http://www.quantum-espresso.org",<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> in publications or presentations arising from this work. More details at<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> http://www.quantum-espresso.org/quote<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> *** WARNING: using old-style file format, will disappear from next version ***<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> Parallel version (MPI & OpenMP), running on 288 processor cores<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> Number of MPI processes: 288<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> Threads/MPI process: 1<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> MPI processes distributed on 9 nodes<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> K-points division: npool = 4<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> R & G space division: proc/nbgrp/npool/nimage = 72<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black">mkdir fail: [2] No such file or directory<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> Error in routine check_tempdir (1):<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> tmp_dir cannot be opened<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"> stopping ...<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I assume that might be related to insufficient memory.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Best, M.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal"><b><span style="color:black">From: </span></b><span style="color:black">users <users-bounces@lists.quantum-espresso.org> on behalf of Pietro Delugas <pdelugas@sissa.it><br>
<b>Reply-To: </b>Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Date: </b>Thursday, 18 July 2019 at 14:32<br>
<b>To: </b>"users@lists.quantum-espresso.org" <users@lists.quantum-espresso.org><br>
<b>Subject: </b>Re: [QE-users] Problem with large phonon calculation in the gamma point for all 6.x versions: ERROR(FoX) Could not open file /global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc/test.save/data-file-schema.xml - not a valid URI<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
</div>
<p><span style="font-size:10.0pt">Hi </span><o:p></o:p></p>
<p><span style="font-size:10.0pt">try to remove the % from the path. </span><o:p></o:p></p>
<p><span style="font-size:10.0pt">Pietro </span><o:p></o:p></p>
<div>
<p class="MsoNormal">On 18/07/19 15:21, Hildebrand, Mariana wrote:<o:p></o:p></p>
</div>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><span style="font-size:11.0pt">Dear all,</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I have been facing issues with a phonon calculation in the gamma point on a 10x10 graphene supercell for two weeks now and am running out of ideas.
</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">For varioys reasons, I am obliged to run a phonon calculation in the gamma point on this large 10x10 supercell.</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I compiled quantum espresso version 6.3 on a crayXC40 machine and both the pw.x and ph.x executables work perfectly well for a smaller test system (a 5x5 graphene supercell).</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">For my 10x10 supercell, the pw.x executable works, however, for the ph.x executable I keep getting the following error:</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="p1"><span class="s1">ERROR(FoX)</span><o:p></o:p></p>
<p class="p1"><span class="s1">Could not open file /global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc/test.save/data-file-schema.xml - not a valid URI</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Even though, the xml file is where it is supposed to be and in the correct format.</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I also tried version 6.2.1 and obtain the same error. Then I compiled version 6.3. configured with - - no xml as previously discussed in the forum but it does not change anything.</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Furthermore, I tried to increase the RAM and played with the level of parallelisation (the number of requested nodes and cpus per node).</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">My input file for the ph.x executable is:</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="p1"><span class="s1">Normal modes for graphene</span><o:p></o:p></p>
<p class="p1"><span class="s1">&inputph</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">tr2_ph=1.0d-12,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">prefix='test',</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">recover=.true.,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">amass(1)=12.010,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">outdir='/global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc'</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">epsil=.false.,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">fildyn='dmat.5x5'</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">/</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">0.0 0.0 0.0</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">As I said, it works perfectly well for my smaller test system (the 5x5 graphene supercell).
</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I also tried to remove the recover=.true. keyword but it does not change anything.</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Any help would be much appreciated.</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Best wishes, </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Mariana.</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><br>
<br>
<o:p></o:p></span></p>
<pre>_______________________________________________<o:p></o:p></pre>
<pre>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)<o:p></o:p></pre>
<pre>users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><o:p></o:p></pre>
<pre><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><o:p></o:p></pre>
</blockquote>
</div>
</body>
</html>