<html><head><style>p{margin-top:0px;margin-bottom:0px;}</style></head><body><div style="font-size:10pt; font-family:Gulim, sans-serif;"><p>I have to update my lab supercomputer server. And I try it again. Have a good day. thank you for answering!!</p><p> </p><div name="divtagdefaultwrapper" style="font-size: 16px; margin: 0px;"><font size="3" color="808080" style=""><span style="font-family: Cambria, Georgia, serif;">HyunGu</span><br><font face="Cambria, Georgia, serif">Graduate student</font></font></div><div name="divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; margin: 0px;"><span style="font-family: Cambria, Georgia, serif; color: rgb(128, 128, 128); font-size: medium;">Konkuk university, South Korea</span></div><div name="divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; margin: 0px;"><span style="font-family: Cambria, Georgia, serif; color: rgb(128, 128, 128); font-size: medium;"><br></span></div><p style="font-size:10pt;font-family:sans-serif;padding:0 0 0 10pt"><span>-----Original Message-----</span><br><b>From:</b> "Iurii TIMROV"<iurii.timrov@epfl.ch> <br><b>To:</b> "Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org>; <br><b>Cc:</b> <br><b>Sent:</b> 2021-01-15 (금) 17:43:05 (GMT+09:00)<br><b>Subject:</b> Re: [QE-users] hp.x error in Cygwin64 Terminal<br> </p>
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I am not sure that hp.x was already distributed in QE when the 6.4.1 version was released.
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<p>Yes, it was. In any case, it is better to use QE 6.7 because there were bug fixes.<br>
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<p>Greetings,</p>
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<div 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 Pietro Delugas <pdelugas@sissa.it><br>
<b>Sent:</b> Friday, January 15, 2021 9:31:52 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] hp.x error in Cygwin64 Terminal</font>
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<p><span><span style="font-size:12.0pt">Hello
</span></span></p>
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<p><span><span style="font-size:12.0pt">The problem is on the supercomputer side. I am not sure that hp.x was already distributed in QE when the 6.4.1 version was released.
</span></span></p>
<p><span><span style="font-size:12.0pt">Have you checked that the hp.x executable is in the executable path ?
</span></span></p>
<p><span><span style="font-size:12.0pt">Regards – Pietro
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<p>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" rel="noreferrer noopener" target="_blank">
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<p style="border:none;padding:0in"><b>From: </b><a href="mailto:manjunhan2@naver.com" rel="noreferrer noopener" target="_blank"><span style="font-family:Batang,serif">한현구</span></a><br>
<b>Sent: </b>Friday, January 15, 2021 4:17 AM<br>
<b>To: </b><a href="mailto:users@lists.quantum-espresso.org" rel="noreferrer noopener" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Subject: </b>[QE-users] hp.x error in Cygwin64 Terminal</p>
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<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">Hello, everyone using quantum-espresso!!!</span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">I am a graduate school student in South Korea. I faced some problems in hp calculation(linear response method). I read shared documentations in quantum-espresso. But I still don`t know why hp
calculation failed in Cygwin64 Terminal environment. And I share my hp script file and input file for better solution. Cygwin64 Terminal is to use my lab supercomputer.</span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif"> </span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">1. hp input file</span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">==================================================</span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif"> &inputhp</span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif"> prefix = 'NiO2',</span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif"> outdir = './outdir',</span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif"> nq1 = 2, nq2 = 2, nq3 = 1,</span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif"> conv_thr_chi = 1.0d-8,</span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif"> iverbosity = 2</span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif"> /</span></p>
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<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">==================================================</span></p>
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<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">2. hp.x script for using supercomputer in my lab server</span></p>
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<p> </p>
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<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">==================================================</span></p>
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<p> </p>
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<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">#!/bin/bash</span></p>
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<p> </p>
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<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">#PBS -l nodes=1:ppn=8</span></p>
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<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">#PBS -N NiO2.hp</span></p>
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<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">#PBS -q workq</span></p>
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<p> </p>
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<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">#PBS -r n</span></p>
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<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">#PBS -j oe</span></p>
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<p> </p>
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<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">cd $PBS_O_WORKDIR</span></p>
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<p> </p>
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<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">MPI_EXEC="/opt/mpi/intel-14.0/openmpi-4.0.3/bin/mpirun"</span></p>
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<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">NPROC=`wc -l < $PBS_NODEFILE`</span></p>
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<p> </p>
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<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">$MPI_EXEC -machinefile $PBS_NODEFILE -n $NPROC hp.x < NiO2.hp.in > NiO2.hp.out</span></p>
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<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif"> </span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">========================================================================</span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif"> </span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">3. hp output file</span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif"> </span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">======================================================================= </span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">8 total processes failed to start</span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">=======================================================================</span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif"> </span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">I personally think that it is not a input file problem. But Rather, it is a hp script error or executable error. My Quantum-espresso version 6.4.1.</span></p>
<p><span style="font-size:10.0pt;font-family:Gulim,sans-serif">and I used correct pseudopotentials that are given by quantum espresso pseudopotential. Thank you!!!</span></p>
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