Libxc error in compiling

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If you have trouble compiling Yambo, please make sure to list:
(1) the compiler (vendor and release: e.g. intel 10.1)
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(3) if the problems occur compiling in serial/in parallel
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(5) the relevant compiler error message

Libxc error in compiling

Postby feffefico » Mon Mar 12, 2018 11:47 am

Hi all yamboers!

I have an issue in compiling the last version 4.2.1 and linking the LibXC. Indeed with or without explicity activating the libxc support, yambo "pretends" to look for the LibXC and to install them.

So I am blocked on this point.

Here what I get as error message after the
Code: Select all
 make yambo
or
Code: Select all
make get_extlibs + make ext-libs
:

Code: Select all
chmod u+x /model/fiori/CODES/yambo/yambo-4.2.1/lib/external/intel/mpifort/lib/*xc*.a
chmod: cannot access '/model/fiori/CODES/yambo/yambo-4.2.1/lib/external/intel/mpifort/lib/*xc*.a': No such file or directory
Makefile:49: recipe for target '/model/fiori/CODES/yambo/yambo-4.2.1/lib/external/intel/mpifort/lib/libxc.a' failed
make[1]: *** [/model/fiori/CODES/yambo/yambo-4.2.1/lib/external/intel/mpifort/lib/libxc.a] Error 1
make[1]: Leaving directory '/model/fiori/CODES/yambo/yambo-4.2.1/lib/libxc'
Makefile:141: recipe for target 'ext-libs' failed
make: *** [ext-libs] Error 2


Here is my configure:
Code: Select all
./configure FC=ifort  CC=icc  CPP="icc -E" MPIFC=mpifort  --with-iotk-libs="/model/fiori/CODES/Quantum-espresso/qe-6.2.1/qe-6.2.1_ifort_fftw3/iotk" --with-scalapack-libs="-L/x86_64/INTEL/composer_xe_2015.2.164/mkl/lib/intel64 -lmkl_scalapack_lp64" --with-blacs-libs="-L/x86_64/INTEL/composer_xe_2015.2.164/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64" --with-fft-libs="-mkl"


and attached there is the config.log
For sure I am missing some steps, but I couldn't find the proper solutions.
Sorry to bother if there is already a reply in the forum I did not see.

With the best
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Federico Iori
Computational material scientist
Air Liquide R&D Saclay (France)
feffefico
 
Posts: 5
Joined: Tue Aug 27, 2013 2:28 pm

Re: Libxc error in compiling

Postby Daniele Varsano » Mon Mar 12, 2018 12:05 pm

Ciao Feffe,
libxc are now mandatory, but yambo should download and install them for you.
I suggest you to do a make clean_all and recompile from scratch.
You should see at some point yambo downloading the libxc and netcdf as well. Check if your machine allows for the download of the external libs (wget).

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Daniele Varsano
 
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Joined: Tue Mar 17, 2009 2:23 pm

Re: Libxc error in compiling

Postby feffefico » Mon Mar 12, 2018 12:33 pm

Hi Daniele.

Libs are installaed and compiled!

Now I realized that the libs are installed here

Code: Select all
/model/fiori/CODES/yambo/yambo-4.2.1/lib/external/intel/mpifort/lib64


while yambo looks for them in

Code: Select all
/model/fiori/CODES/yambo/yambo-4.2.1/lib/external/intel/mpifort/lib


So I have only to tell yambo where to look to the libxc.a in order to link it properly....
and by the way...how should I do??? :D

many thanks once more!
Federico Iori
Computational material scientist
Air Liquide R&D Saclay (France)
feffefico
 
Posts: 5
Joined: Tue Aug 27, 2013 2:28 pm

Re: Libxc error in compiling

Postby Daniele Varsano » Mon Mar 12, 2018 12:35 pm

So something strange happened during the compilation,
try to move the libs in the dir when yambo looks for them and see if it works.

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
User avatar
Daniele Varsano
 
Posts: 2026
Joined: Tue Mar 17, 2009 2:23 pm

Re: Libxc error in compiling

Postby feffefico » Mon Mar 12, 2018 12:53 pm

It the this
Code: Select all
/lib64
in the installation path of the external libraries that creates conflicts with the standard yambo installation procedure.
I should get rid of this.
Federico Iori
Computational material scientist
Air Liquide R&D Saclay (France)
feffefico
 
Posts: 5
Joined: Tue Aug 27, 2013 2:28 pm


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