Slepc compilation error in yambo 5.1

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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: 175
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/

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Nicola Spallanzani
Posts: 62
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: 175
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/

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Nicola Spallanzani
Posts: 62
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: 175
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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jasonhan0710
Posts: 58
Joined: Wed Dec 23, 2020 6:48 am
Location: China

Re: Slepc compilation error in yambo 5.1

Post by jasonhan0710 » Fri Oct 14, 2022 2:10 pm

Dear Nicola,

I have met the same problem when compile the slepc library for either Intel oneapi or gnu compiler. Do you have any idea how to deal with it?

Best,
Jason
Jason Han

Assistant Professor
Department of Physics
National University of Defense Technology
Hunan, China

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jasonhan0710
Posts: 58
Joined: Wed Dec 23, 2020 6:48 am
Location: China

Re: Slepc compilation error in yambo 5.1

Post by jasonhan0710 » Sun Oct 16, 2022 12:12 pm

Dear all,

I have solved the problem by updating the version of PETSC and SLEPC to 3.18.0. Hope this message will be helpful when facing the same problem.

Best,
Jason
Jason Han

Assistant Professor
Department of Physics
National University of Defense Technology
Hunan, China

User avatar
Nicola Spallanzani
Posts: 62
Joined: Thu Nov 21, 2019 10:15 am

Re: Slepc compilation error in yambo 5.1

Post by Nicola Spallanzani » Mon Oct 17, 2022 4:13 pm

Dear all,
Jason is right, using the latest versions of petsc end slepc solve the problem.
Here how to do it using the yambo procedure:

1) download the latest version of petsc and slepc
wget https://ftp.mcs.anl.gov/pub/petsc/relea ... 8.0.tar.gz
wget https://slepc.upv.es/download/distrib/s ... 8.0.tar.gz

2) move the two tarballs into the directory lib/archive
mv *3.18.0.tar.gz lib/archive/.

3) edit the file lib/archive/package.list and change these two lines:
pkgname_petsc=petsc-3.18.0
pkgname_slepc=slepc-3.18.0

4) make clean

5) configure and compile again:

Code: Select all

export FC=ifort 
export F77=ifort
export CPP="icc -E -ansi"
export CC=icc 
export FPP="fpp -free -P"
export F90SUFFIX=".f90"
export MPIFC=mpiifort
export MPIF77=mpiifort
export MPICC=mpiicc
export MPICXX=mpiicpc

./configure \
    --enable-open-mp --enable-mpi --enable-slepc-linalg --enable-hdf5-par-io \
    --enable-msgs-comps --enable-time-profile --enable-memory-profile \
    --with-blas-libs="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl" \
    --with-lapack-libs="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl" \
    --with-scalapack-libs="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64" \
    --with-blacs-libs="-L${MKLROOT}/lib/intel64 -lmkl_blacs_intelmpi_lp64" \
    --with-fft-includedir="${MKLROOT}/include" \
    --with-fft-libs="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl" \
    --with-extlibs-path=${HOME}/opt/yambo-ext-libs

make -j4 core 
If you were using the configure option --with-extlibs-path delete the old version of petsc that is not compatible with the newer version of slepc.

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

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