Error compiling bagel

[angelinesalberto]

Hi, I am compiling bagel in a cents7.5

I load the follow libraries:

openmpi-4.1.1 openblas-0.3.6 netlib-scalapack gcc-8.2.0 boost-1.68.0 netlib-lapack-3.8.0 intel-mkl-2020.0.166-gcc-8.2.0-5sobnda

export CC=/mnt/lustre/ohpc/admin/spack/0.12.1/opt/spack/linux-centos7-x86_64/gcc-8.2.0/openmpi-4.1.1-5crd33z6gqv7szyryrrt4rh7c3rzawim/bin/mpicc export CXX=/mnt/lustre/ohpc/admin/spack/0.12.1/opt/spack/linux-centos7-x86_64/gcc-8.2.0/openmpi-4.1.1-5crd33z6gqv7szyryrrt4rh7c3rzawim/bin/mpixx export FC=/mnt/lustre/ohpc/admin/spack/0.12.1/opt/spack/linux-centos7-x86_64/gcc-8.2.0/openmpi-4.1.1-5crd33z6gqv7szyryrrt4rh7c3rzawim/bin/mpifort

git clone https://github.com/nubakery/bagel.git cd bagel

I execute: ibtoolize aclocal autoconf autoheader automake -a

mkdir obj cd obj

export BOOST_ROOT=/mnt/lustre/ohpc/admin/spack/0.12.1/opt/spack/linux-centos7-x86_64/gcc-8.2.0/boost-1.68.0-guthzyhxysqboxa23uydod6dantk5skd

../configure CXXFLAGS="-DNDEBUG -3 -mavx" --prefix=/mnt/lustre/localsoft/bagel-gcc/ --enable-mkl --with-boost=$BOOST_ROOT --with-mpi=openmpi

The configure is right but when I compile make -j4

Finally I get the follow error: ....... ...... libtool: link: rm -fr .libs/libbagel.lax libtool: link: ( cd ".libs" && rm -f "libbagel.la" && ln -s "../libbagel.la" "libbagel.la" ) /bin/sh ../libtool --tag=CXX --mode=link mpicxx -I../.. -DNDEBUG -O3 -mavx -L/mnt/lustre/ohpc/admin/spack/0.12.1/opt/spack/linux-centos7-x86_64/gcc-8.2.0/boost-1.68.0-guthzyhxysqboxa23uydod6dantk5skd/lib -lcblas -o BAGEL main.o libbagel.la opt/libbagel_opt.la multi/zcasscf/libbagel_zcasscf.la ci/zfci/libbagel_zfci.la ci/fci/libbagel_fci.la ci/ras/libbagel_ras.la response/libbagel_response.la scf/libbagel_scf.la multi/casscf/libbagel_casscf.la pt2/libbagel_pt2.la grad/libbagel_grad.la wfn/libbagel_wfn.la df/libbagel_df.la smith/libbagel_smith.la prop/libbagel_prop.la asd/libbagel_asd.la asd/dmrg/libbagel_asd_dmrg.la asd/orbital/libbagel_asd_orbital.la asd/dimer/libbagel_dimer.la asd/multisite/libbagel_multisite.la ci/ciutil/libbagel_ciutil.la mat1e/libbagel_mat1e.la integral/libbagel_integral.la molecule/libbagel_molecule.la util/io/libbagel_io.la util/libbagel_util.la util/parallel/libbagel_parallel.la util/math/libbagel_math.la util/input/libbagel_input.la -lboost_regex-mt -lboost_unit_test_framework-mt -lboost_serialization-mt -lscalapack libtool: link: LD_RUN_PATH="/mnt/lustre/localsoft/bagel-gcc/lib:" mpicxx -I../.. -DNDEBUG -O3 -mavx -o .libs/BAGEL main.o -L/mnt/lustre/ohpc/admin/spack/0.12.1/opt/spack/linux-centos7-x86_64/gcc-8.2.0/boost-1.68.0-guthzyhxysqboxa23uydod6dantk5skd/lib ./.libs/libbagel.so opt/.libs/libbagel_opt.a multi/zcasscf/.libs/libbagel_zcasscf.a ci/zfci/.libs/libbagel_zfci.a ci/fci/.libs/libbagel_fci.a ci/ras/.libs/libbagel_ras.a response/.libs/libbagel_response.a scf/.libs/libbagel_scf.a multi/casscf/.libs/libbagel_casscf.a pt2/.libs/libbagel_pt2.a grad/.libs/libbagel_grad.a wfn/.libs/libbagel_wfn.a df/.libs/libbagel_df.a smith/.libs/libbagel_smith.a prop/.libs/libbagel_prop.a asd/.libs/libbagel_asd.a asd/dmrg/.libs/libbagel_asd_dmrg.a asd/orbital/.libs/libbagel_asd_orbital.a asd/dimer/.libs/libbagel_dimer.a asd/multisite/.libs/libbagel_multisite.a ci/ciutil/.libs/libbagel_ciutil.a mat1e/.libs/libbagel_mat1e.a integral/.libs/libbagel_integral.a molecule/.libs/libbagel_molecule.a util/io/.libs/libbagel_io.a util/.libs/libbagel_util.a util/parallel/.libs/libbagel_parallel.a util/math/.libs/libbagel_math.a util/input/.libs/libbagel_input.a -lcblas -lboost_regex-mt -lboost_unit_test_framework-mt -lboost_serialization-mt -lscalapack g++: error: ./.libs/libbagel.so: No such file or directory make[3]: [BAGEL] Error 1 make[3]: se sale del directorio `/mnt/lustre/localsoft/bagel/obj/src' make[2]: [all-recursive] Error 1 make[2]: se sale del directorio /mnt/lustre/localsoft/bagel/obj/src' make[1]: *** [all-recursive] Error 1 make[1]: se sale del directorio/mnt/lustre/localsoft/bagel/obj' make: *** [all] Error 2

Could you help me please?

[shiozaki]

Could you delete the entire directories, start from scratch and send all of the logs? (config.log/config.status and entire logs from make/make install). This sort of errors are often due to restarting the compilation after failure and reconfiguration.

[angelinesalberto]

I have deleted all and start again and I get the same error. I send you the logs and the output. config.log config.status.log

output_Configure.log outputMake.log

.Thaks in advance!

[shiozaki]

It's a bit odd that your system is building a static library version but then expect libbagel.so to be linked at the end. Make sure that you typed in "libtoolize" instead of "ibtoolize". Next, just in case, please do "autoreconf" at the root directory (alternatively libtoolize, aclocal, autoconf, autoheader, automaker -a). Then try to configure together with "--enable-static --disable-shared" in addition to all of the configure options you used previously. If it fails again, please send the log files again.

[shiozaki]

In addition, if you want to specify the mpicxx etc version, please set MPICXX and MPICC instead of CXX, CC. The value in CXX is overwritten and not used. See below.

https://github.com/qsimulate-open/bagel/blob/master/configure.ac#L33

[angelinesalberto]

It has worked with --enable-static --disable-shared ! Thank you very much!!!