Slepc compilation error in yambo 5.1

Having trouble compiling the Yambo source? Using an unusual architecture? Problems with the "configure" script? This is the place to look.

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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)
(2) the architecture (e.g. 64-bit IBM SP5)
(3) if the problems occur compiling in serial/in parallel
(4) the version of Yambo (revision number/major release version)
(5) the relevant compiler error message
sitangshu
Posts: 150
Joined: Thu Jan 05, 2017 8:08 am

Re: Slepc compilation error in yambo 5.1

Post by sitangshu » Mon Apr 18, 2022 2:13 pm

Hi !

Any update on this?

Regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

Nicola Spallanzani
Posts: 23
Joined: Thu Nov 21, 2019 10:15 am

Re: Slepc compilation error in yambo 5.1

Post by Nicola Spallanzani » Tue Apr 19, 2022 3:09 pm

Dear all,
sorry I have not forgotten the problem.
Initially I thought it was just a problem with the version of Intel compiler used, because it didn't happen to me with the latest Intel-oneAPI.
Now I reproduced the problem also with Intel-oneAPI but in a different machine. So, I'm still investigating why in some cases it works.

Best,
Nicola
Nicola Spallanzani, PhD
S3 Centre, Istituto Nanoscienze CNR and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu

sitangshu
Posts: 150
Joined: Thu Jan 05, 2017 8:08 am

Re: Slepc compilation error in yambo 5.1

Post by sitangshu » Thu Apr 28, 2022 9:45 pm

Hi Nicola!

Any luck?

Regards
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

Nicola Spallanzani
Posts: 23
Joined: Thu Nov 21, 2019 10:15 am

Re: Slepc compilation error in yambo 5.1

Post by Nicola Spallanzani » Tue May 17, 2022 4:20 pm

Dear Sitangshu,
I'm not able to solve the problem of the slepc compiler with Intel compiler.
So, if you really need the slepc for your calculations I suggest you to switch to the GCC compiler and OpenMPI. You can still benefit of the MKL library in that way:

Code: Select all

export CC=gcc
export FC=gfortran
export MPIFC=mpif90
export MPIF77=mpif77
export MPICC=mpicc

MKL_LIBS="-L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl"

./configure --enable-open-mp --enable-mpi \
	    --enable-time-profile --enable-memory-profile --enable-msgs-comps \
	    --enable-slepc-linalg \
	    --with-blas-libs="${MKL_LIBS}" --with-lapack-libs="${MKL_LIBS}" \
	    --with-fft-includedir="${MKLROOT}/include" --with-fft-libs="${MKL_LIBS}" 

make -j4 core
Best regards,
Nicola
Nicola Spallanzani, PhD
S3 Centre, Istituto Nanoscienze CNR and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu

sitangshu
Posts: 150
Joined: Thu Jan 05, 2017 8:08 am

Re: Slepc compilation error in yambo 5.1

Post by sitangshu » Mon May 23, 2022 6:10 am

Thanks Nicola,

I am now able to generate all the binaries.

Regards
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

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