Error for compile bagle with interface to libint

[okunoyukihiro]

Dear libint developers.

I'm now tring to compile the bagle with interface to libint.

First we tried to make library of libint with the configure option configure --enable-eri=1 --enable-eri3=1 --enable-eri2=1 --with-max-am=6 --with-cartgauss-ordering=bagel --enable-contracted-ints --with-cxx-optflags=-O2 --with-cxx=g++ --prefix=・libint-master_gcc_7.1.0 CXXFLAGS=-I/Boost/boost_1_67_0/include LDFLAGS=-L/Boost/boost_1_67_0/lib

make all.

We could compiled libint2 library with no problem,.

Then, I tried to compile bagle with option

./configure CXXFLAGS=-DNDEBUG -DLIBINT_INTERFACE -O2 -mcmodel=large --enable-mkl --with-boost=/Boost/boost_1_67_0 -with-mpi=intel --with-include=-I/libint/libint-master_gcc_7.1.0/include/libint2 -I/libint/libint-master_gcc_7.1.0/include -I/Boost/boost_1_67_0/include LDFLAGS=-Llibint/libint-master_gcc_7.1.0/lib -L/Boost/boost_1_67_0/lib -lint2 -lboost_regex

make

The error with message as follow has occured at the making library for bagle, /usr/bin/ld: /libint/libint-master_gcc_7.1.0/lib/libint2.a(libint2_init.o): relocation R_X86_64_32 against `.bss' can not be used when making a shared object; recompile with -fPIC /home/okuno/libint/libint-master_gcc_7.1.0/lib/libint2.a: could not read symbols: Bad value collect2: error: ld returned 1 exit status.

It seems error is originated from making the static library with libint2.a

How should we treat the error ? Is it need to add some option to compile libint2.a ?

If I can receive reply, I will be very happy.

Sincerely,

Yukihiro Okuno.

[evaleev]

Dear Dr. Okuno:

You may need to compile libint as a shared library by adding --enable-shared --disable-static to the libint configure command. It is best to remove the installed libint directory tree so that only a shared library is present in the installation directory.

Please let me know if this fixes the problem.

Sincerely,

Edward Valeev.

On Tue, Apr 23, 2019, 4:22 AM okunoyukihiro notifications@github.com wrote:

Dear libint developers.

I'm now tring to compile the bagle with interface to libint.

First we tried to make library of libint with the configure option configure --enable-eri=1 --enable-eri3=1 --enable-eri2=1 --with-max-am=6 --with-cartgauss-ordering=bagel --enable-contracted-ints --with-cxx-optflags=-O2 --with-cxx=g++ --prefix=・libint-master_gcc_7.1.0 CXXFLAGS=-I/Boost/boost_1_67_0/include LDFLAGS=-L/Boost/boost_1_67_0/lib

make all.

We could compiled libint2 library with no problem,.

Then, I tried to compile bagle with option

./configure CXXFLAGS=-DNDEBUG -DLIBINT_INTERFACE -O2 -mcmodel=large --enable-mkl --with-boost=/Boost/boost_1_67_0 -with-mpi=intel --with-include=-I/libint/libint-master_gcc_7.1.0/include/libint2 -I/libint/libint-master_gcc_7.1.0/include -I/Boost/boost_1_67_0/include LDFLAGS=-Llibint/libint-master_gcc_7.1.0/lib -L/Boost/boost_1_67_0/lib -lint2 -lboost_regex

make

The error with message as follow has occured at the making library for bagle, /usr/bin/ld: /libint/libint-master_gcc_7.1.0/lib/libint2.a(libint2_init.o): relocation R_X86_64_32 against `.bss' can not be used when making a shared object; recompile with -fPIC /home/okuno/libint/libint-master_gcc_7.1.0/lib/libint2.a: could not read symbols: Bad value collect2: error: ld returned 1 exit status.

It seems error is originated from making the static library with libint2.a

How should we treat the error ? Is it need to add some option to compile libint2.a ?

If I can receive reply, I will be very happy.

Sincerely,

Yukihiro Okuno.

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[evaleev]

is this issue still relevant, @okunoyukihiro ?

[okunoyukihiro]

Dear Dr Valeev

Sorry for may late reply, and thank you for your reply.

I had tried to compile libinit2 with option

../configure --enable-eri=1 --enable-eri3=1 --enable-eri2=1 --with-max-am=6\ --with-cartgauss-ordering=bagel --enable-contracted-ints --enable-shared --dis\ able-static --with-cxx-optflags=-O2 --with-cxx=g++ --prefix=/home/okuno/libint/\ libint-master_gcc_7.1.0_shared CXXFLAGS=-I/home/okuno/Boost/boost_1_69_0_gcc/includ\ e -fPIC LDFLAGS=-L/home/okuno/Boost/boost_1_69_0_gcc/lib

and also compiled Bagle with option

./configure CXXFLAGS=-DNDEBUG -DLIBINT_INTERFACE -O2 -mcmodel=large -fPIC --enable-mkl --with-boost=/home/okuno/Boost/boos\ t_1_69_0_gcc -with-mpi=intel --with-include=-I/home/okuno/libint/libint-master_gcc_7.1.0/include/libint2 -I/home/okuno/libint/l\ ibint-master_gcc_7.1.0/include -I/home/okuno/Boost/boost_1_69_0_gcc/include LDFLAGS=-L/home/okuno/libint/libint-master_gcc_7.1.\ 0/lib -L/home/okuno/Boost/boost_1_69_0_gcc/lib -lint2 -lboost_regex -lboost_iostreams --prefix=/home/okuno/Bagel/bin

-fPIC option (intel compiler ) remove the error and I could compiled Bagel.

However, I run the bagle with sample file.

Bagel benzene_svp_mp2.json

Core dumped has occurred. I'm now investigating the origin of the error.

I'm now investigate the origin of core dump error. (maybe it's due to our environment.)

Sincerely,

Yukihiro Okuno

.