<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252">
</head>
<body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<p><span style="font-family: Constantia, "Hoefler Text", serif;">Dear Jamie,</span></p>
<p><br>
</p>
<p><span style="font-family: Constantia, "Hoefler Text", serif;">The problem seems to occur when writing or reading files on a disc. Are you sure that you have enough free disc space?</span></p>
<p><br>
</p>
<p><span style="font-family: Constantia, "Hoefler Text", serif;">Could you provide <span style="font-family: Constantia, "Hoefler Text", serif;">please</span> more details about your calculations? Please share your input and output files for all pw.x and hp.x
calculations that fail (e.g. using Google Drive). </span><br>
</p>
<p><br>
</p>
<p><span style="font-family: Constantia, "Hoefler Text", serif;">Iurii</span><br>
</p>
<p><br>
</p>
<div id="Signature">
<div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, "EmojiFont", "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">Theory and Simulation of Materials (THEOS)</span></font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif" color="808080"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><br>
</div>
<span style="font-family:Cambria,Georgia,serif"></span><font color="808080"></font><span style="font-family:Cambria,Georgia,serif"></span>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<span style="font-family:Cambria,Georgia,serif"></span><font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">CH-1015 Lausanne, Switzerland</span><br>
<span style="font-family:Cambria,Georgia,serif">+41 21 69 34 881</span></font></div>
<span style="font-family:Cambria,Georgia,serif"></span>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" id="LPNoLP" tabindex="0"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Jamie Holber <holber@umich.edu><br>
<b>Sent:</b> Thursday, December 1, 2022 9:03:19 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Problem with Parallelization of Hp.x</font>
<div> </div>
</div>
<div>
<div class="">Hello everyone,</div>
<div class=""><br class="">
</div>
<div class="">I am trying to replicate the U+V calculations for LiMnFePo4 as described in <a href="https://arxiv.org/pdf/2203.15684.pdf" class=""><span class="" style="color: rgb(34, 34, 34); font-family: Arial, sans-serif; font-size: 13px; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;">Timrov,
Iurii, Nicola Marzari, and Matteo Cococcioni. "HP--A code for the calculation of Hubbard parameters using density-functional perturbation theory." </span><i class="" style="color: rgb(34, 34, 34); font-family: Arial, sans-serif; font-size: 13px; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;">arXiv
preprint arXiv:2203.15684</i><span class="" style="color: rgb(34, 34, 34); font-family: Arial, sans-serif; font-size: 13px; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;"> (2022).</span></a> The
hp files run fine when I run them one at a time. However, when I try to parallelize over different perturbed atoms by running them simultaneously as described in section 4.2 I receive errors and at least one run fails. I have tried it on two different computing
cluster and they both failed, but with different error messages. I’ve included the input files/errors below. Does anyone know of a way to solve this issue?</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">Input file 1:</div>
<div class="">
<div class="">&inputhp</div>
<div class=""> prefix = 'olivine', outdir='outdir/',</div>
<div class=""> nq1 = 1, nq2 = 2, nq3 = 3,</div>
<div class=""> conv_thr_chi = 1.0d-7,</div>
<div class=""> niter_max=250,</div>
<div class=""> dist_thr = 5.D-3</div>
<div class=""> perturb_only_atom(5) = .true.</div>
<div class="">/</div>
</div>
</div>
<div class=""><br class="">
</div>
<div class="">Input file 2:</div>
<div class="">
<div class="">&inputhp</div>
<div class=""> prefix = 'olivine', outdir='outdir/',</div>
<div class=""> nq1 = 1, nq2 = 2, nq3 = 3,</div>
<div class=""> conv_thr_chi = 1.0d-7,</div>
<div class=""> niter_max=250,</div>
<div class=""> dist_thr = 5.D-3</div>
<div class=""> perturb_only_atom(6) = .true.</div>
<div class="">/</div>
<div class=""><br class="">
</div>
</div>
<div class="">Errors from computing cluster 1</div>
<div class=""><br class="">
</div>
<div class="">Error termination. Backtrace:</div>
<div class="">At line 700 of file buffers.f90 (unit = 20, file = 'outdir/olivine.wfc1')</div>
<div class="">Fortran runtime error: File cannot be deleted</div>
<div class=""><br class="">
</div>
<div class="">Error termination. Backtrace:</div>
<div class="">#0 0x479784 in __buffers_MOD_close_buffer</div>
<div class=""><span class="Apple-tab-span" style="white-space: pre;"></span>at /home/jholber/LFP/QE_studies/copy/qe-7.1/PW/src/buffers.f90:700</div>
<div class="">#1 0x405a27 in hp_close_q_</div>
<div class=""><span class="Apple-tab-span" style="white-space: pre;"></span>at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_close_q.f90:28</div>
<div class="">#2 0x4057c1 in hp_main</div>
<div class=""><span class="Apple-tab-span" style="white-space: pre;"></span>at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:143</div>
<div class="">#3 0x404fac in main</div>
<div class=""><span class="Apple-tab-span" style="white-space: pre;"></span>at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:14</div>
<div class=""><br class="">
</div>
<div class="">Errors from Computer clusters 2</div>
<div class=""><br class="">
</div>
<div class="">
<pre class="" style="font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; overflow-wrap: break-word; white-space: pre-wrap;"><pre class="" style="font-variant-ligatures: normal; text-decoration-thickness: initial; overflow-wrap: break-word; white-space: pre-wrap;"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine davcio (22):
error writing file "/home/holber/q-e/HP/examples/LFP/../../tempdir/HP/LFP.dwfc11"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</pre><div class=""><br class=""></div></pre>
</div>
<div class=""><br class="">
</div>
<div class="">Thank you,</div>
<div class="">Jamie Holber</div>
<div class="">University of Michigan </div>
</div>
</body>
</html>