[Q-e-developers] GIPAW and QE compilation

[Francisco Martinez]

Dear Davide,

thanks you for your answer and help.

I installed QE 5.2.1, doing the following:

run “./configure"
run "make all"

which makes QE running but do not install GIPAW. Therefore I tried to compile this specific module:

run "make gipaw”

and got the following error:

touch uncompress-gipaw
cd ../GIPAW ; \
	./configure --with-qe-source=/home/fmartinm/bin/espresso-5.2.1
checking for /home/fmartinm/bin/espresso-5.2.1/make.sys... yes
checking for /home/fmartinm/bin/espresso-5.2.1/Modules/version.f90... yes
checking Quantum-Espresso version... 5.2.0
configure: error: Cannot compile against this version of Quantum-Espresso

when I looked at the README inside the folder qe-gipaw-5.1 that appears in the QE folder, I read that it has to be the version QE 5.0.2, and then try this, which did not work either.

Do you have an idea about where the error could be? I’m happy to provide more information.

Thank you

Fran





--
Dr. Francisco Martin-Martinez
Laboratory for Atomistic & Molecular Mechanics
Department of Civil and Environmental Engineering
Massachusetts Institute of Technology
Cambridge, MA 02139-4307, USA
Room 1-174 | Phone: +1 617 258 8070 | Mobile: +1 857 500 9201 
URL: http://web.mit.edu/fmartinm/www/
e-mail: fmartinm at mit.edu

> On Oct 22, 2015, at 09:34, Davide Ceresoli <davide.ceresoli at istm.cnr.it> wrote:
> 
> Dear Franciso, Paolo,
>    I've just made changes to GIPAW to make it compatible
> with the current SVN version of QE (5.2.1). One must
> get both QE and GIPAW from the SVN.
> 
> Best wishes,
>    Davide
> 
> 
> 
> On 10/22/2015 08:18 AM, Paolo Giannozzi wrote:
>> Dear Francisco
>> 
>> I don't know much about the current status of GIPAW. I am forwarding your query
>> to the q-e-developers mailing list. Best regards
>> 
>> Paolo
>> 
>> On Thu, Oct 22, 2015 at 1:33 AM, Francisco Martinez <fmartinm at mit.edu
>> <mailto:fmartinm at mit.edu>> wrote:
>> 
>>    Dear Prof. Giannozzi,
>> 
>>    I am a postdoctoral researcher at MIT in the research group of Prof. Markus
>>    Buehler. I work on DFT and I am trying to run GIPAW for NMR calculations. I
>>    have been attempting to compile GIPAW 5.1 with QE 5.0.2. I tried first QE
>>    5.2.1 but it looks that GIPAW is for an older version. I also tried to
>>    compile with the 10590 version of QE 5.2.1. None of these work.
>> 
>>    Because you are one of the developers of the code, could you please give me
>>    some advice about how to proceed? What are the correct version and where to
>>    download them?
>> 
>>    Thank you very much in advance
>> 
>>    Francisco
>> 
>> 
>> 
>>    --
>>    Dr. Francisco Martin-Martinez
>>    Laboratory for Atomistic & Molecular Mechanics
>>    Department of Civil and Environmental Engineering
>>    Massachusetts Institute of Technology
>>    Cambridge, MA 02139-4307, USA
>>    Room 1-174 | Phone: +1 617 258 8070 <tel:%2B1%20617%20258%208070> | Mobile:
>>    +1 857 500 9201 <tel:%2B1%20857%20500%209201>
>>    URL: http://web.mit.edu/fmartinm/www/
>>    e-mail: fmartinm at mit.edu <mailto:fmartinm at mit.edu>
>> 
>> 
>> 
>> 
>> --
>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216 <tel:%2B39-0432-558216>, fax +39-0432-558222
>> <tel:%2B39-0432-558222>
>> 
>> 
>> _______________________________________________
>> Q-e-developers mailing list
>> Q-e-developers at qe-forge.org
>> http://qe-forge.org/mailman/listinfo/q-e-developers
>> 
> 

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