SebWouters / CheMPS2

CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
GNU General Public License v2.0
70 stars 34 forks source link

/usr/bin/ld: libchemps2.so.3: undefined reference to `dorgqr_' #84

Open buttercutter opened 1 year ago

buttercutter commented 1 year ago

CMAKE_LIBRARY_PATH=/usr/lib CXX=mpic++ cmake .. -DMKL=ON -DCMAKE_INSTALL_PREFIX=/home/phung/Downloads/Quantum/chemistry/chemps2/build -DWITH_MPI=ON

make[2]: *** [tests/CMakeFiles/test12.dir/build.make:103: tests/test12] Error 1
make[1]: *** [CMakeFiles/Makefile2:538: tests/CMakeFiles/test12.dir/all] Error 2
/usr/bin/ld: libchemps2.so.3: undefined reference to `dorgqr_'
/usr/bin/ld: libchemps2.so.3: undefined reference to `dgemm_'
/usr/bin/ld: libchemps2.so.3: undefined reference to `dlasrt_'
/usr/bin/ld: libchemps2.so.3: undefined reference to `dscal_'
/usr/bin/ld: libchemps2.so.3: undefined reference to `dlansy_'
/usr/bin/ld: libchemps2.so.3: undefined reference to `dgelqf_'
/usr/bin/ld: libchemps2.so.3: undefined reference to `dlange_'
/usr/bin/ld: libchemps2.so.3: undefined reference to `dorglq_'
/usr/bin/ld: libchemps2.so.3: undefined reference to `daxpy_'
/usr/bin/ld: libchemps2.so.3: undefined reference to `dcopy_'
/usr/bin/ld: libchemps2.so.3: undefined reference to `dgeqrf_'
/usr/bin/ld: libchemps2.so.3: undefined reference to `dsyev_'
/usr/bin/ld: libchemps2.so.3: undefined reference to `ddot_'
/usr/bin/ld: libchemps2.so.3: undefined reference to `dgesdd_'
/usr/bin/ld: libchemps2.so.3: undefined reference to `dgemv_'
collect2: error: ld returned 1 exit status
make[2]: *** [CheMPS2/CMakeFiles/chemps2-bin.dir/build.make:103: CheMPS2/chemps2] Error 1
make[1]: *** [CMakeFiles/Makefile2:226: CheMPS2/CMakeFiles/chemps2-bin.dir/all] Error 2
make: *** [Makefile:146: all] Error 2

image

Note: using -DMKL=OFF temporarily eliminates the above compilation error, however there is runtime error : /home/phung/Downloads/Quantum/chemistry/chemps2/build/bin/chemps2: error while loading shared libraries: libchemps2.so.3: cannot open shared object file: No such file or directory. Could anyone advise ?

@loriab @yurivict https://github.com/SebWouters/CheMPS2/issues/62#issuecomment-344526273 does not work for me.