<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hi Iurii,<div class=""><br class=""></div><div class="">Thanks for the response. I don’t believe it is a problem with disc space because when I run the hp calculations in serial or I run hp.x calculations at the same time with different outdir they run successfully.</div><div class=""><br class=""></div><div class="">I have uploaded the hp files to the google drive linked. I attempted to run hp_atom5.in and hp_atom6.in at the same time.</div><div class=""><a href="https://drive.google.com/drive/folders/1gRVALU0B8CLsaKBZpXzvEFAHcb5dMXZ_?usp=share_link" class="">https://drive.google.com/drive/folders/1gRVALU0B8CLsaKBZpXzvEFAHcb5dMXZ_?usp=share_link</a></div><div class=""><br class=""></div><div class="">Thank you,</div><div class="">Jamie <br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On Dec 2, 2022, at 6:04 AM, Iurii TIMROV via users <<a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta charset="UTF-8" class=""><div id="divtagdefaultwrapper" dir="ltr" style="font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;" class=""><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="font-family: Constantia, "Hoefler Text", serif;" class="">Dear Jamie,</span></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="font-family: Constantia, "Hoefler Text", serif;" class="">The problem seems to occur when writing or reading files on a disc. Are you sure that you have enough free disc space?</span></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="font-family: Constantia, "Hoefler Text", serif;" class="">Could you provide <span style="font-family: Constantia, "Hoefler Text", serif;" class="">please</span><span class="Apple-converted-space"> </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 class="Apple-converted-space"> </span></span><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="font-family: Constantia, "Hoefler Text", serif;" class="">Iurii</span><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div id="Signature" class=""><div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;" class=""><div name="divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class=""><div name="divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class=""><font size="3" face="'Times New Roman', Times, serif" color="808080" class="">--<br class=""><span style="font-family: Cambria, Georgia, serif;" class="">Dr. Iurii TIMROV</span><br class=""><span style="font-family: Cambria, Georgia, serif;" class="">Senior Research Scientist</span></font></div><div name="divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class=""><font size="3" face="'Times New Roman', Times, serif" color="808080" class=""><span style="font-family: Cambria, Georgia, serif;" class="">Theory and Simulation of Materials (THEOS)</span></font></div><div name="divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class=""><span style="font-size: 12pt; color: rgb(128, 128, 128); font-family: Cambria, Georgia, serif;" class="">Swiss Federal Institute of Technology Lausanne (EPFL</span><font color="808080" style="font-size: 12pt; color: rgb(128, 128, 128); font-family: "Times New Roman", Times, serif;" class=""><font face="'Times New Roman', Times, serif" class=""><span style="font-family: Cambria, Georgia, serif;" class="">)</span></font></font><br class=""></div><span style="font-family: Cambria, Georgia, serif;" class=""></span><font color="808080" class=""></font><span style="font-family: Cambria, Georgia, serif;" class=""></span><div name="divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class=""><span style="font-family: Cambria, Georgia, serif;" class=""></span><font size="3" face="'Times New Roman', Times, serif" color="808080" class=""><span style="font-family: Cambria, Georgia, serif;" class="">CH-1015 Lausanne, Switzerland</span><br class=""><span style="font-family: Cambria, Georgia, serif;" class="">+41 21 69 34 881</span></font></div><span style="font-family: Cambria, Georgia, serif;" class=""></span><div name="divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class=""><span style="font-family: Cambria, Georgia, serif;" class=""></span><a href="http://people.epfl.ch/265334" id="LPNoLP" tabindex="0" class=""><span style="font-family: Cambria, Georgia, serif;" class="">http://people.epfl.ch/265334</span></a><br class=""></div></div></div></div></div><hr tabindex="-1" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; display: inline-block; width: 677.171875px;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class=""></span><div id="divRplyFwdMsg" dir="ltr" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><font face="Calibri, sans-serif" style="font-size: 11pt;" class=""><b class="">From:</b><span class="Apple-converted-space"> </span>users <<a href="mailto:users-bounces@lists.quantum-espresso.org" class="">users-bounces@lists.quantum-espresso.org</a>> on behalf of Jamie Holber <<a href="mailto:holber@umich.edu" class="">holber@umich.edu</a>><br class=""><b class="">Sent:</b><span class="Apple-converted-space"> </span>Thursday, December 1, 2022 9:03:19 PM<br class=""><b class="">To:</b><span class="Apple-converted-space"> </span><a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><b class="">Subject:</b><span class="Apple-converted-space"> </span>[QE-users] Problem with Parallelization of Hp.x</font><div class=""> </div></div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><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><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">The Quantum ESPRESSO community stands by the Ukrainian</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; 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-webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">and economic cooperation amongst peoples</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; 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