Hi Marzari, Thanks so much for the info. I will try the application later.
Best, Sheng-Chih Lin r03223...@ntu.edu.tw > Marzari Nicola <nicola.marz...@epfl.ch> 於 2019年9月21日 下午1:52 寫道： > > > A very simple solution is to run QE from the Quantum Mobile - > https://www.materialscloud.org/work/quantum-mobile > <https://www.materialscloud.org/work/quantum-mobile> . > > 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). > > Nicola > > Sent from a tiny keyboard... Contact info: > http://theossrv1.epfl.ch/Main/Contact <http://theossrv1.epfl.ch/Main/Contact> > > On 21 Sep 2019, at 05:46, 林聖智 <r03223...@ntu.edu.tw > <mailto:r03223...@ntu.edu.tw>> wrote: > >> Hi Will, >> >> 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). >> >> Thank you for considering my request. >> Sheng-Chih Lin >> r03223...@ntu.edu.tw <mailto:r03223...@ntu.edu.tw> >> >> >> >> >>> 林聖智 <r03223...@ntu.edu.tw <mailto:r03223...@ntu.edu.tw>> 於 2019年9月21日 >>> 上午11:26 寫道： >>> >>> Hi Will, >>> >>> 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. >>> >>> 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 make.in <http://make.in/>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? >>> >>> Thank you for considering my request. >>> Sheng-Chih Lin >>> r03223...@ntu.edu.tw <mailto:r03223...@ntu.edu.tw> >>> >>> >>> >>> >>>> Will DeBenedetti <wj...@cornell.edu <mailto:wj...@cornell.edu>> 於 >>>> 2019年9月20日 上午1:06 寫道： >>>> >>>> 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 etc. whereas older versions of QE >>>> (5.4(ish) and macOS would detect the libraries and parallel environment >>>> without issues. >>>> >>>> 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. >>>> >>>> What version of gFortran are you using? >>>> Are you using a parallel environment? If so, are you using openMPI or >>>> MPICH? >>>> Have you edited the make.inc file correctly? >>>> If you are using ./configure, what are the [options] you are including (if >>>> any)? >>>> Can you give some more information re. your system info? i.e. number of >>>> processors etc. macOS version? >>>> >>>> Will DeBenedetti >>>> Cornell University >>>> >>>> >>>> >>>> >>>> >>>> >>>> On Thu, Sep 19, 2019 at 10:10 AM 林聖智 <r03223...@ntu.edu.tw >>>> <mailto:r03223...@ntu.edu.tw>> wrote: >>>> 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. >>>> >>>> Thank you for considering my request. >>>> Sheng-Chih Lin >>>> r03223...@ntu.edu.tw <mailto:r03223...@ntu.edu.tw> >>>> >>>> >>>> >>>> >>>>> Paolo Giannozzi <p.gianno...@gmail.com <mailto:p.gianno...@gmail.com>> 於 >>>>> 2019年9月19日 下午9:03 寫道： >>>>> >>>>> 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? >>>>> >>>>> Paolo >>>>> >>>>> >>>>> On Thu, Sep 19, 2019 at 2:57 PM 林聖智 <r03223...@ntu.edu.tw >>>>> <mailto:r03223...@ntu.edu.tw>> wrote: >>>>> Hi Paolo, >>>>> >>>>> 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. >>>>> >>>>> Hope this piece of information can help identify the problem with the >>>>> manual installation in my computer. >>>>> >>>>> Thank you for considering my request. >>>>> Sheng-Chih Lin >>>>> r03223...@ntu.edu.tw <mailto:r03223...@ntu.edu.tw> >>>>> >>>>> >>>>> >>>>> >>>>>> 林聖智 <r03223...@ntu.edu.tw <mailto:r03223...@ntu.edu.tw>> 於 2019年9月19日 >>>>>> 下午8:37 寫道： >>>>>> >>>>>> Hi Paolo, >>>>>> >>>>>> 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. >>>>>> >>>>>> >>>>>> fox_init_module.f90:5:4: >>>>>> >>>>>> USE m_common_io, ONLY: setup_io, io_err, io_eor, io_eof >>>>>> 1 >>>>>> Fatal Error: Cannot read module file 'm_common_io.mod' opened at (1), >>>>>> because it was created by a different version of GNU Fortran >>>>>> >>>>>> >>>>>> 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. >>>>>> >>>>>> Thank you for considering my request. >>>>>> Sheng-Chih Lin >>>>>> r03223...@ntu.edu.tw <mailto:r03223...@ntu.edu.tw> >>>>>> >>>>>> >>>>>> >>>>>> >>>>>>> Paolo Giannozzi <p.gianno...@gmail.com <mailto:p.gianno...@gmail.com>> >>>>>>> 於 2019年9月19日 下午4:33 寫道： >>>>>>> >>>>>>> Remove the directory FoX/ and recompile - Paolo >>>>>>> >>>>>>> On Thu, Sep 19, 2019 at 8:37 AM 林聖智 <r03223...@ntu.edu.tw >>>>>>> <mailto:r03223...@ntu.edu.tw>> wrote: >>>>>>> Dear Paolo Giannozzi, >>>>>>> >>>>>>> Thanks for the reply. I do use the command of make clean, but still >>>>>>> cannot compile completely. >>>>>>> >>>>>>> Best, >>>>>>> Sheng-Chih >>>>>>> >>>>>>> > Paolo Giannozzi <p.gianno...@gmail.com >>>>>>> > <mailto:p.gianno...@gmail.com>> 於 2019年9月19日 下午2:29 寫道： >>>>>>> > >>>>>>> > Fortran >>>>>>> >>>>>>> _______________________________________________ >>>>>>> Quantum ESPRESSO is supported by MaX >>>>>>> (www.max-centre.eu/quantum-espresso >>>>>>> <http://www.max-centre.eu/quantum-espresso>) >>>>>>> users mailing list users@lists.quantum-espresso.org >>>>>>> <mailto:users@lists.quantum-espresso.org> >>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>>>> <https://lists.quantum-espresso.org/mailman/listinfo/users> >>>>>>> >>>>>>> -- >>>>>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >>>>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >>>>>>> Phone +39-0432-558216, fax +39-0432-558222 >>>>>>> >>>>>>> _______________________________________________ >>>>>>> Quantum ESPRESSO is supported by MaX >>>>>>> (www.max-centre.eu/quantum-espresso >>>>>>> <http://www.max-centre.eu/quantum-espresso>) >>>>>>> users mailing list users@lists.quantum-espresso.org >>>>>>> <mailto:users@lists.quantum-espresso.org> >>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>>>> <https://lists.quantum-espresso.org/mailman/listinfo/users> >>>>>> _______________________________________________ >>>>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>>>>> <http://www.max-centre.eu/quantum-espresso>) >>>>>> users mailing list users@lists.quantum-espresso.org >>>>>> <mailto:users@lists.quantum-espresso.org> >>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>>> <https://lists.quantum-espresso.org/mailman/listinfo/users> >>>>> _______________________________________________ >>>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>>>> <http://www.max-centre.eu/quantum-espresso>) >>>>> users mailing list users@lists.quantum-espresso.org >>>>> <mailto:users@lists.quantum-espresso.org> >>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>> <https://lists.quantum-espresso.org/mailman/listinfo/users> >>>>> >>>>> -- >>>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >>>>> Phone +39-0432-558216, fax +39-0432-558222 >>>>> >>>>> _______________________________________________ >>>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>>>> <http://www.max-centre.eu/quantum-espresso>) >>>>> users mailing list users@lists.quantum-espresso.org >>>>> <mailto:users@lists.quantum-espresso.org> >>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>> <https://lists.quantum-espresso.org/mailman/listinfo/users> >>>> _______________________________________________ >>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>>> <http://www.max-centre.eu/quantum-espresso>) >>>> users mailing list users@lists.quantum-espresso.org >>>> <mailto:users@lists.quantum-espresso.org> >>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>> <https://lists.quantum-espresso.org/mailman/listinfo/users>_______________________________________________ >>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>>> <http://www.max-centre.eu/quantum-espresso>) >>>> users mailing list users@lists.quantum-espresso.org >>>> <mailto:users@lists.quantum-espresso.org> >>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>> <https://lists.quantum-espresso.org/mailman/listinfo/users> >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>> <http://www.max-centre.eu/quantum-espresso>) >>> users mailing list users@lists.quantum-espresso.org >>> <mailto:users@lists.quantum-espresso.org> >>> https://lists.quantum-espresso.org/mailman/listinfo/users >>> <https://lists.quantum-espresso.org/mailman/listinfo/users> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >> <http://www.max-centre.eu/quantum-espresso>) >> users mailing list users@lists.quantum-espresso.org >> <mailto:users@lists.quantum-espresso.org> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> <https://lists.quantum-espresso.org/mailman/listinfo/users>_______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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