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 > 林聖智 <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) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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