[QE-users] Make problem on qe

[Paolo Giannozzi]

Some hints for Macintosh can be found here:
https://www.quantum-espresso.org/Doc/user_guide/node16.html#SECTION00039500000000000000
Errors in mpi_init may derive from a mismatch between the linked MPI 
libraries and the MPI run-time software

Paolo

On 05/05/2022 23:21, Salvatore Candita wrote:
> Hi Hsin-Yu,
> First of all, thank you for your answer. Anyway, I finally came up with 
> a “solution” found on the web.
> First of all, after the command "./configure” , I edited the file 
> “make.inc” substituting under the heading CPP "gcc -E” instead the 
> standard “cpp". Then, running "make pw”  in the terminal it created the 
> bin file and everything seemed ok but trying to run an example contained 
> in the folder PW, it gave me error regarding MPI_Init even if I 
> installed open-mpi with home-brew.
> I tried your procedure using those commands but it failed and didn’t 
> create the bin folder; In the following there is the screenshot of the 
> error.
> Thanks everyone and best regards!
> 
> 
>> Il giorno 5 mag 2022, alle ore 18:54, Hsin-Yu Ko 
>> <hsin-yu.ko at cornell.edu <mailto:hsin-yu.ko at cornell.edu>> ha scritto:
>>
>> Hi Salvatore,
>>
>> I recall a similar situation when working with a colleague (Ju-an 
>> Zhang) on QE compilation for a Mac m1. He had success with combined 
>> use of cmake and ninja by running the following in the root directory 
>> of QE:
>>
>> $ cmake -GNinja -Bbuild
>> $ cd build
>> $ ninja pw
>>
>> Not sure if it will work out of the box on your machine, but it may be 
>> an alternative route.
>>
>> Best,
>> Hsin-Yu
>>
>> --
>> Hsin-Yu Ko
>> Postdoctoral Research Fellow
>> Department of Chemistry and Chemical Biology
>> Cornell University
>>
>> ------------------------------------------------------------------------
>> *From:*users <users-bounces at lists.quantum-espresso.org 
>> <mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Paolo 
>> Giannozzi <paolo.giannozzi at uniud.it <mailto:paolo.giannozzi at uniud.it>>
>> *Sent:*Wednesday, May 4, 2022 10:36 AM
>> *To:*Salvatore Candita <s296230 at studenti.polito.it 
>> <mailto:s296230 at studenti.polito.it>>
>> *Cc:*users at lists.quantum-espresso.org 
>> <mailto:users at lists.quantum-espresso.org> 
>> <users at lists.quantum-espresso.org 
>> <mailto:users at lists.quantum-espresso.org>>
>> *Subject:*Re: [QE-users] Make problem on qe
>> The "success" message is issued by the autoconf file
>> "../install/configure", which is run at the end of the "./configure"
>> script. You should verify what happens before.
>>
>> On 04/05/2022 16:22, Salvatore Candita wrote:
>> > Oh I see, but if I followed the steps on the user guide and runner the
>> > command ./configure on the console in the directory I obtained a success
>> > message but the make.depend file is not created.
>> > If I run the exe file configure contained in the folder it seems nothing
>> > happens.
>> >
>> >
>> >> Il giorno 4 mag 2022, alle ore 16:08, Paolo Giannozzi
>> >> <paolo.giannozzi at uniud.it <mailto:paolo.giannozzi at uniud.it> 
>> <mailto:paolo.giannozzi at uniud.it <mailto:paolo.giannozzi at uniud.it>>> 
>> ha scritto:
>> >>
>> >> On 04/05/2022 15:05, Salvatore Candita wrote:
>> >>
>> >>> I’m trying to compile quantum espresso packages on Mac m1
>> >>
>> >> good luck
>> >>
>> >>> and after having successfully configured
>> >>
>> >> had you successfully configured, the build would not fail with the
>> >> message "make.depend not found". Those files are generated when you
>> >> run the "configure" script (the one in the directory where QE is, not
>> >> the one in install/). The error message means that there is no
>> >> UtilXlib/make.depend file
>> >>
>> >> Paolo
>> >>
>> >> --
>> >> 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
>> >
>>
>> --
>> 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
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu 
>> <http://www.max-centre.eu/>)
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>> <mailto:users at lists.quantum-espresso.org>
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>> <https://lists.quantum-espresso.org/mailman/listinfo/users>
> 
> 
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> 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