<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div>Dear all,</div><div><br></div><div>I've successfully complied (at least, I think so) after I updated the version of my mpich to the same as that of my gcc. However, there was the absence of messages, such as that make[2]: leaving directory... and that make[1] ..., in the end of compiling. So, I am wondering whether I install QE successfully. </div><div><br></div><div>If not so, how can I fix it?</div><div><br></div><div>Best,</div><div>Sheng-Chih</div><div><br><div><br><br>從我的 iPhone 傳送</div>林聖智 <<a href="mailto:r03223130@ntu.edu.tw">r03223130@ntu.edu.tw</a>> 於 2019年9月21日 下午2:15 寫道：<br><br></div><blockquote type="cite"><div><meta http-equiv="Content-Type" content="text/html; charset=utf-8">Hi Marzari, <div class=""><br class=""></div><div class="">Thanks so much for the info. I will try the application later.</div><div class=""><br class=""><div class="">
<div dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Best, </div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Sheng-Chih Lin</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><a href="mailto:r03223130@ntu.edu.tw" class="">r03223130@ntu.edu.tw</a></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline">
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<div><br class=""><blockquote type="cite" class=""><div class="">Marzari Nicola <<a href="mailto:nicola.marzari@epfl.ch" class="">nicola.marzari@epfl.ch</a>> 於 2019年9月21日 下午1:52 寫道：</div><br class="Apple-interchange-newline"><div class="">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" class="">
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</div>
A very simple solution is to run QE from the Quantum Mobile - <a href="https://www.materialscloud.org/work/quantum-mobile" class="">https://www.materialscloud.org/work/quantum-mobile</a> .
<div class=""><br class="">
</div>
<div class="">This is a Ubuntu virtual machine ready to run under MacOs, Windows, Linux, Solaris with Quantum ESPRESSO and all the other MaX codes ready to go (MaX is the European Centre of Excellence for materials science codes).</div>
<div class=""><br class="">
</div>
<div class="">Nicola<br class="">
<br class="">
<div dir="ltr" class="">Sent from a tiny keyboard... Contact info:
<div class="">
<div class=""><a href="http://theossrv1.epfl.ch/Main/Contact" class="">http://theossrv1.epfl.ch/Main/Contact</a></div>
</div>
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On 21 Sep 2019, at 05:46, 林聖智 <<a href="mailto:r03223130@ntu.edu.tw" class="">r03223130@ntu.edu.tw</a>> wrote:<br class="">
<br class="">
</div>
<blockquote type="cite" class="">
<div dir="ltr" class="">Hi Will,
<div class=""><br class="">
</div>
<div class="">Following the last mail, I’ve checked the status of the QE, after using ./configure. And the checking information showed that QE system detected the Fortran complier and also a parallel environment (I think I used the MPICH environment).</div>
<div class=""><br class="">
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Thank you for considering my request.</div>
<div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
Sheng-Chih Lin</div>
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<a href="mailto:r03223130@ntu.edu.tw" class="">r03223130@ntu.edu.tw</a></div>
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<div class="">林聖智 <<a href="mailto:r03223130@ntu.edu.tw" class="">r03223130@ntu.edu.tw</a>> 於 2019年9月21日 上午11:26 寫道：</div>
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<div class="">
<div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
Hi Will,
<div class=""><br class="">
</div>
<div class="">Sorry, I wasn’t clear in the moment, and thanks for reaching out to me. My macOS system is the version of 10.13, and the version of gFortran is that of 8.3.0. </div>
<div class=""><br class="">
</div>
<div class="">Also, I think I don’t use the parallel environment, although I have installed the Intel Parallel. As for your third concern, I think I haven’t edited the
<a href="http://make.in/" class="">make.in</a>c file, since the way I installed the QE was follow the instruction in the file of README. And when I used the ./configure, I did not include specific options. Would it be a problem?</div>
<div class=""> <br class="">
<div class="">
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<div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
Thank you for considering my request.</div>
<div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
Sheng-Chih Lin</div>
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<a href="mailto:r03223130@ntu.edu.tw" class="">r03223130@ntu.edu.tw</a></div>
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<div class="">Will DeBenedetti <<a href="mailto:wjd74@cornell.edu" class="">wjd74@cornell.edu</a>> 於 2019年9月20日 上午1:06 寫道：</div>
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<div class="">
<div dir="ltr" class="">
<div dir="ltr" class="">I have QE successfully compiled and linked on macOS 10.14 and 10.13 on 2015 MacBook Pros with i7 processors, albeit using version 6.4.1 and the iFort compilers with MPICH. The make.include file had to be heavily edited to the correct
paths to the MKL libs <i class="">etc</i>. whereas older versions of QE (5.4(ish) and macOS would detect the libraries and parallel environment without issues.
<div class=""><br class="">
</div>
<div class="">I would try making one binary instead of using 'make all' if you are troubleshooting. Also, if you have later versions of macOS system integrity protection will mess up being able to call QE from just about everything besides the command line
(and sometimes even that). You're kind of leaving us in the dark in terms of your setup and how you are approaching the configuration.
<div class=""><br class="">
</div>
<div class="">What version of gFortran are you using?</div>
<div class="">Are you using a parallel environment? If so, are you using openMPI or MPICH?</div>
<div class="">Have you edited the make.inc file correctly?</div>
<div class="">If you are using ./configure, what are the [options] you are including (if any)? </div>
<div class="">Can you give some more information re. your system info? <i class="">
i.e. </i>number of processors <i class="">etc. </i>macOS version?</div>
<div class=""><i class=""><br class="">
</i></div>
<div class="">Will DeBenedetti</div>
<div class="">Cornell University</div>
<div class=""><i class=""><br class="">
</i></div>
<div class=""><br class="">
</div>
<div class=""><br class="">
<div class=""><br class="">
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<div class=""><br class="">
</div>
</div>
</div>
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<br class="">
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<div dir="ltr" class="gmail_attr">On Thu, Sep 19, 2019 at 10:10 AM 林聖智 <<a href="mailto:r03223130@ntu.edu.tw" class="">r03223130@ntu.edu.tw</a>> wrote:<br class="">
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
<div style="word-wrap:break-word;line-break:after-white-space" class="">Besides, is there a way that I can edit the file of cell_base.f90? I think I could add some options to it and then carry out the calculation of vc_relax using the ‘ibrav’ for the cell_dofree
description. But, thus far, I couldn’t find out the Module file when QE was installed using MacPorts.
<div class=""><br class="">
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Thank you for considering my request.</div>
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Sheng-Chih Lin</div>
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<a href="mailto:r03223130@ntu.edu.tw" target="_blank" class="">r03223130@ntu.edu.tw</a></div>
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<div class=""><br class="">
<blockquote type="cite" class="">
<div class="">Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank" class="">p.giannozzi@gmail.com</a>> 於 2019年9月19日 下午9:03 寫道：</div>
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<div class="">
<div dir="ltr" class="">
<div class="">I see. For some reason the configure of FoX selects a different version of gfortran than the one selected by the configure of QE. Any Macintosh lover out there?<br class="">
</div>
<div class=""><br class="">
</div>
<div class="">Paolo<br class="">
</div>
<br class="">
</div>
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<div dir="ltr" class="gmail_attr">On Thu, Sep 19, 2019 at 2:57 PM 林聖智 <<a href="mailto:r03223130@ntu.edu.tw" target="_blank" class="">r03223130@ntu.edu.tw</a>> wrote:<br class="">
</div>
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<div class="">
<div class="">Hi Paolo,</div>
<div class=""><br class="">
</div>
Following the last mail, after failing to install the version 6.4, I went back to that of 6.3. Yet, this time I didn’t use MacPorts to install it, but used steps of ./configure and make all to carry the installation. And, the installation did not work. After
that, I used MacPorts to install the version 6.3 successfully.
<div class=""><br class="">
</div>
<div class="">Hope this piece of information can help identify the problem with the manual installation in my computer. <br class="">
<div class=""><br class="">
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Thank you for considering my request.</div>
<div style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px" class="">
Sheng-Chih Lin</div>
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<a href="mailto:r03223130@ntu.edu.tw" target="_blank" class="">r03223130@ntu.edu.tw</a></div>
<div style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px" class="">
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<div class="">林聖智 <<a href="mailto:r03223130@ntu.edu.tw" target="_blank" class="">r03223130@ntu.edu.tw</a>> 於 2019年9月19日 下午8:37 寫道：</div>
<br class="gmail-m_7732817804662574537gmail-m_1060356577712844175Apple-interchange-newline">
<div class="">
<div class="">Hi Paolo,
<div class=""><br class="">
</div>
<div class="">Thanks again for your kind help. I originally used MacPorts to install quantum-espresso 6.3, and I thought there might be a conflict between two versions, so I then uninstalled 6.3 first and complied again. However, the message, as follows, just
kept showing up. And I also tried the command - make clean, but was no joy, either. </div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class="">
<div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""><b class="">fox_init_module.f90:5:4:</b></span></div>
<div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255);min-height:13px" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> USE m_common_io, ONLY: setup_io, io_err, io_eor, io_eof</span></div>
<div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(195,55,32)" class=""><b class="">1</b></span></div>
<div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)" class="">
<span style="font-variant-ligatures:no-common-ligatures;color:rgb(195,55,32)" class=""><b class="">Fatal Error:</b></span><span style="font-variant-ligatures:no-common-ligatures" class=""> Cannot read module file '<b class="">m_common_io.mod</b>' opened at
(1), because it was created by a different version of GNU Fortran</span></div>
</div>
<div class=""><br class="">
<div class=""><br class="">
</div>
<div class="">Also, when I make clean, the FoX file would automatically disappear as well, so I am confused with your instruction of removing the directory FoX. </div>
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Thank you for considering my request.</div>
<div style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px" class="">
Sheng-Chih Lin</div>
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<a href="mailto:r03223130@ntu.edu.tw" target="_blank" class="">r03223130@ntu.edu.tw</a></div>
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<div class="">Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank" class="">p.giannozzi@gmail.com</a>> 於 2019年9月19日 下午4:33 寫道：</div>
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<div class="">
<div dir="ltr" class="">Remove the directory FoX/ and recompile - Paolo<br class="">
</div>
<br class="">
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, Sep 19, 2019 at 8:37 AM 林聖智 <<a href="mailto:r03223130@ntu.edu.tw" target="_blank" class="">r03223130@ntu.edu.tw</a>> wrote:<br class="">
</div>
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Dear Paolo Giannozzi,<br class="">
<br class="">
Thanks for the reply. I do use the command of make clean, but still cannot compile completely.<br class="">
<br class="">
Best, <br class="">
Sheng-Chih<br class="">
<br class="">
> Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank" class="">p.giannozzi@gmail.com</a>> 於 2019年9月19日 下午2:29 寫道：<br class="">
> <br class="">
> Fortran<br class="">
<br class="">
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">
users@lists.quantum-espresso.org</a><br class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
<br clear="all" class="">
<br class="">
-- <br class="">
<div dir="ltr" class="gmail-m_7732817804662574537gmail-m_1060356577712844175gmail_signature">
<div dir="ltr" class="">
<div class="">
<div dir="ltr" class="">
<div class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">
Phone +39-0432-558216, fax +39-0432-558222<br class="">
<br class="">
</div>
</div>
</div>
</div>
</div>
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">
users@lists.quantum-espresso.org</a><br class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
</blockquote>
</div>
<br class="">
</div>
</div>
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">
users@lists.quantum-espresso.org</a><br class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
</blockquote>
</div>
<br class="">
</div>
</div>
</div>
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
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<div dir="ltr" class="gmail-m_7732817804662574537gmail_signature">
<div dir="ltr" class="">
<div class="">
<div dir="ltr" class="">
<div class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">
Phone +39-0432-558216, fax +39-0432-558222<br class="">
<br class="">
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_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
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_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
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_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
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<div dir="ltr" class=""><span class="">_______________________________________________</span><br class="">
<span class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" class="">www.max-centre.eu/quantum-espresso</a>)</span><br class="">
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_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br class=""></div></div></blockquote><blockquote type="cite"><div><span>_______________________________________________</span><br><span>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)</span><br><span>users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a></span><br><span><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></span></div></blockquote></body></html>