ABINIT Discussion Forums

While building ABINIT 6.12.2 using Intel compiler version 12 and SGI MPT (MPI library), I came across this error:

configure: === libXC library OK for use
configure: === generating the src/libxc_names.in file
checking whether linear algebra libraries work... no
configure: error: no working linear algebra libraries have been found
make[3]: *** [stamps/atompaw-config-stamp] Error 1
make[3]: Leaving directory `/nas/store/cho/CSM/ABINIT/abinit-6.12.2/fallbacks'
make[2]: [all-local] Error 2 (ignored)
Checking build of atompaw fallback
test -e stamps/atompaw-install-stamp
make[2]: *** [all-local] Error 1
make[2]: Leaving directory `/nas/store/cho/CSM/ABINIT/abinit-6.12.2/fallbacks'

I was trying to use Intel MKL BLAS as you can see from my configure command below:

configure \
--enable-mpi \
--with-mpi-level=2 \
--with-mpi-includes="-I/sw/sdev/mpt-x86_64/2.06-ga/include" \
--with-mpi-libs="-L/sw/sdev/mpt-x86_64/2.06-ga/lib -lmpi" \
FC=ifort \
FCFLAGS="-O3 -xAVX -ip -I/sw/sdev/mpt-x86_64/2.06-ga/include" \
FC_LDFLAGS="-L/sw/sdev/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lmkl_blas95_lp64 -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_blacs_sgimpt_lp64 -lmkl_scalapack_lp64" \
FC_LIBS="-L/sw/sdev/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lmkl_blas95_lp64 -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_blacs_sgimpt_lp64 -lmkl_scalapack_lp64" \
CC=icc \
CXX=icpc \
CFLAGS="-O3 -xAVX -I/sw/sdev/mpt-x86_64/2.06-ga/include" \
CC_LDFLAGS="-L/sw/sdev/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lmkl_blas95_lp64 -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_blacs_sgimpt_lp64 -lmkl_scalapack_lp64" \
CC_LIBS="-L/sw/sdev/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lmkl_blas95_lp64 -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_blacs_sgimpt_lp64 -lmkl_scalapack_lp64"

Any idea as what went wrong here?

Thanks in advance

Kah-Song Cho
cho@sgi.com

Look for the last occurence of 'failed' in /path/to/your/abinit/builddir/fallbacks/sources/atompaw-.../config.log. It will likely give you a hint about what's going wrong with your linear algebra libraries.

These are the messages spat out from make:

checking whether linear algebra libraries work... no
configure: error: no working linear algebra libraries have been found
make[3]: *** [stamps/atompaw-config-stamp] Error 1
make[3]: Leaving directory `/nas/store/cho/CSM/ABINIT/abinit-6.12.2/fallbacks'
make[2]: [all-local] Error 2 (ignored)
Checking build of atompaw fallback
test -e stamps/atompaw-install-stamp
make[2]: *** [all-local] Error 1
make[2]: Leaving directory `/nas/store/cho/CSM/ABINIT/abinit-6.12.2/fallbacks'
make[1]: *** [all-recursive] Error 1
make[1]: Leaving directory `/nas/store/cho/CSM/ABINIT/abinit-6.12.2'
make: *** [all] Error 2

Does this mean it needs a linear algebra library like netlib? I tried to instruct it to use -lmkl_blas95_lp64 for BLAS using FC_LDFLAGS but apparently it's not successful.

Kah-Song Cho

You'll find all information you need about linear algebra and MKL in ~abinit/doc/config/build-config.ac, as shown in this forum's rules. In particular, you'll find there a link to the MKL link line advisor, which is necessary to find out which libraries you should specify to be able to build any code depending on linear algebra libraries against MKL.

You should put the resulting libraries into --with-linalg-libs.

Sorry for my ignorance, this is my very first time using ABINIT. Am I supposed to do the following?

--with-linalg-libs="-L/sw/sdev/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_blas95_lp64"

If yes, I still got the same error.

Thanks for your quick reply!

Kah-Song Cho

Did you go to the MKL link line advisor?

http://software.intel.com/en-us/article ... e-advisor/

I did but I didn't put down all the libraries (only blas, lapack, and scalapack) since I thought only linear algebra libraries are needed. Now I've included the entire suite and it seems like it's going further now. Thanks for your suggestions!

Kah-Song Cho

By including the following linear algebra libraries advisor has indeed resolved my build problem:

--with-linalg-libs="-L/sw/sdev/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_scalapack_lp64 -lmkl_cdft_core -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm" \

Here are the checks for linear algebra libraries from make:

checking whether linear algebra libraries work... yes
configure: setting linear algebra flavor to 'custom'
checking whether linear algebra libraries work... yes

Thanks again!