[Bug 1474958] Review Request: lammps - Large-scale Atomic/ Molecular Massively Parallel Simulator

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https://bugzilla.redhat.com/show_bug.cgi?id=1474958



--- Comment #13 from Christoph Junghans <junghans@xxxxxxxxx> ---
(In reply to Antonio Trande from comment #12)
> $ mock --no-clean -r fedora-rawhide-x86_64 --shell 'rpmlint lammps-mpich;
> ldd /usr/lib64/mpich/bin/lmp'
> INFO: mock.py version 1.4.3 starting (python version = 3.6.2)...
> lammps-mpich.x86_64: W: spelling-error %description -l en_US biomolecules ->
> bio molecules, bio-molecules, molecules
> lammps-mpich.x86_64: W: spelling-error %description -l en_US mesoscopic ->
> microscopic
> lammps-mpich.x86_64: W: spelling-error %description -l en_US meso -> mes,
> meson, mess
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Allgather
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Cart_create
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Bcast
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Op_create
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Send
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_File_sync
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Isend
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Initialized
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Scatterv
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Cart_shift
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_File_set_size
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Type_contiguous
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Scatter
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_File_open
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Type_free
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Barrier
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_File_read_at
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Group_incl
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Sendrecv
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Finalize
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Request_free
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Gather
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Rsend
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Recv
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Comm_group
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Comm_create
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Cart_get
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_File_get_size
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Abort
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_File_write_at
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Get_version
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Scan
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Get_processor_name
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Comm_size
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Waitall
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Reduce_scatter
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Error_string
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Allreduce
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Allgatherv
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Type_commit
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Wtime
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Type_size
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Reduce
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_File_write_at_all
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Waitany
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Wait
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Comm_dup
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Irecv
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Comm_rank
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Init
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Get_count
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_File_close
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_File_read_at_all
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Alltoallv
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Op_free
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Comm_free
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Comm_split
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Cart_rank
> lammps-mpich.x86_64: W: undefined-non-weak-symbol
> /usr/lib64/mpich/lib/liblammps.so.0 MPI_Gatherv
> lammps-mpich.x86_64: W: unused-direct-shlib-dependency
> /usr/lib64/mpich/lib/liblammps.so.0 libmpicxx.so.12
> lammps-mpich.x86_64: W: unused-direct-shlib-dependency
> /usr/lib64/mpich/lib/liblammps.so.0 libmpi.so.12
> lammps-mpich.x86_64: W: unused-direct-shlib-dependency
> /usr/lib64/mpich/lib/liblammps.so.0 /lib64/libquadmath.so.0
> lammps-mpich.x86_64: W: shared-lib-calls-exit
> /usr/lib64/mpich/lib/liblammps.so.0 exit@GLIBC_2.2.5
> lammps-mpich.x86_64: W: no-documentation
> lammps-mpich.x86_64: E: library-without-ldconfig-postin
> /usr/lib64/mpich/lib/liblammps.so.0
> lammps-mpich.x86_64: E: library-without-ldconfig-postun
> /usr/lib64/mpich/lib/liblammps.so.0
> 1 packages and 0 specfiles checked; 2 errors, 67 warnings.
> 	linux-vdso.so.1 (0x00007fff90ba2000)
> 	liblammps.so.0 => /lib64/liblammps.so.0 (0x00007f1e9ed60000)
> 	libmpicxx.so.12 => not found
> 	libmpi.so.12 => not found
> 	libfftw3.so.3 => /lib64/libfftw3.so.3 (0x00007f1e9e95c000)
> 	libpython3.6m.so.1.0 => /lib64/libpython3.6m.so.1.0 (0x00007f1e9e3fe000)
> 	libjpeg.so.62 => /lib64/libjpeg.so.62 (0x00007f1e9e194000)
> 	libpng16.so.16 => /lib64/libpng16.so.16 (0x00007f1e9df61000)
> 	libz.so.1 => /lib64/libz.so.1 (0x00007f1e9dd4a000)
> 	libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007f1e9d9c2000)
> 	libm.so.6 => /lib64/libm.so.6 (0x00007f1e9d66d000)
> 	libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f1e9d456000)
> 	libc.so.6 => /lib64/libc.so.6 (0x00007f1e9d06f000)
> 	libgfortran.so.4 => /lib64/libgfortran.so.4 (0x00007f1e9cc93000)
> 	libquadmath.so.0 => /lib64/libquadmath.so.0 (0x00007f1e9ca53000)
> 	libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f1e9c834000)
> 	libdl.so.2 => /lib64/libdl.so.2 (0x00007f1e9c630000)
> 	libutil.so.1 => /lib64/libutil.so.1 (0x00007f1e9c42d000)
> 	/lib64/ld-linux-x86-64.so.2 (0x000055b26aa2c000)
> Finish: shell
I saw that before for other mpi-enabled packages, if I recall correctly mock
has no support for mpi and hence doesn't do a "module load mpi/openmpi-x86_64",
which would prepend /usr/lib64/openmpi/lib to LD_LIBRARY_PATH (see module show
"mpi/openmpi-x86_64") and fix the above issue. rpath aren't allowed for mpi
packages either, so I am not sure how you want to fix.

And setting CXX and friends won't change anything as mpicxx is internally just
adding the same include paths and libraries to the flags:
$ mpicxx --showme
g++ -I/usr/include/openmpi-x86_64 -pthread -Wl,-rpath
-Wl,/usr/lib64/openmpi/lib -Wl,--enable-new-dtags -L/usr/lib64/openmpi/lib
-lmpi_cxx -lmpi

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