hello, I want to build with cmake. But i face a complex problem. The following is my operations.
- cd lammps
- mkdir build cd build
- cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_Fortran_COMPILER=mpifort -DMPI_C_COMPILER=mpicc -DMPI_CXX_COMPILER=mpicxx -DMPI_Fortran_COMPILER=mpifort -DMPI_LIBRARIES=/home/ctxu/lammps/mpich_install/lib/libmpi.so -DMPI_INCLUDE_DIRS=/home/ctxu/lammps/mpich_install/include -DLAMMPS_MACHINE=mpi -DGPU_API=cuda -DBLAS_LIBRARIES=/home/ctxu/gcc-9.5.0/lib64/libblas.a -DLAPACK_LIBRARIES=/home/ctxu/gcc-9.5.0/lib64/liblapack.a -DSCALAPACK_LIBRARIES=/home/ctxu/scalapack-2.2.0/libscalapack.a -DPKG_ML-QUIP=on -DDOWNLOAD_QUIP=no -DQUIP_LIBRARY=/home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a -DCMAKE_INSTALL_PREFIX=/home/ctxu/lammps/lammps …/cmake
– Appending :/home/ctxu/lapack-3.12.0 to CMAKE_LIBRARY_PATH: /home/ctxu/gcc-9.5.0/lib64/libscalapack.a;:/home/ctxu/lapack-3.12.0
output:
– Appending :/home/ctxu/lapack-3.12.0 to CMAKE_LIBRARY_PATH: /home/ctxu/gcc-9.5.0/lib64/libscalapack.a;:/home/ctxu/lapack-3.12.0
– Running check for auto-generated files from make-based build system
– Could NOT find FFMPEG (missing: FFMPEG_EXECUTABLE)
– Generating style headers…
– Generating package headers…
– Generating lmpinstalledpkgs.h…
– Could NOT find ClangFormat (missing: ClangFormat_EXECUTABLE) (Required is at least version “8.0”)
– The following tools and libraries have been found and configured:
- Git
- MPI
- OpenMP
- LAPACK
- BLAS
- JPEG
- PNG
- ZLIB
- QUIP
– <<< Build configuration >>>
LAMMPS Version: 20230802
Operating System: Linux CentOS 7
CMake Version: 3.25.2
Build type: RelWithDebInfo
Install path: /home/ctxu/lammps/lammps
Generator: Unix Makefiles using /usr/bin/gmake
– Enabled packages: ML-QUIP
– <<< Compilers and Flags: >>>
– C++ Compiler: /home/ctxu/lammps/mpich_install/bin/mpicxx
Type: GNU
Version: 9.5.0
C++ Flags: -O2 -g -DNDEBUG
Defines: LAMMPS_SMALLBIG;LAMMPS_MEMALIGN=64;LAMMPS_OMP_COMPAT=4;LAMMPS_JPEG;LAMMPS_PNG;LAMMPS_GZIP
– Fortran Compiler: /home/ctxu/lammps/mpich_install/bin/mpifort
Type: GNU
Version: 9.5.0
Fortran Flags: -O2 -g -DNDEBUG
– C compiler: /home/ctxu/lammps/mpich_install/bin/mpicc
Type: GNU
Version: 9.5.0
C Flags: -O2 -g -DNDEBUG
– <<< Linker flags: >>>
– Executable name: lmp_mpi
– Static library flags:
– <<< MPI flags >>>
– MPI_defines: MPICH_SKIP_MPICXX;OMPI_SKIP_MPICXX;_MPICC_H
– MPI includes:
– MPI libraries: ;
– Configuring done
– Generating done
– Build files have been written to: /home/ctxu/lammps/lammps/build
- cmake --build .
output:
[ 0%] Built target fmt_format.h
– Git Directory: /home/ctxu/lammps/lammps/.git
– Generating lmpgitversion.h…
[ 0%] Built target gitversion
[ 0%] Built target angle.h
[ 0%] Built target atom.h
[ 0%] Built target bond.h
[ 0%] Built target citeme.h
[ 0%] Built target comm.h
[ 0%] Built target command.h
[ 1%] Built target compute.h
[ 1%] Built target dihedral.h
[ 1%] Built target domain.h
[ 1%] Built target error.h
[ 2%] Built target exceptions.h
[ 2%] Built target fix.h
[ 2%] Built target force.h
[ 2%] Built target group.h
[ 3%] Built target improper.h
[ 3%] Built target input.h
[ 3%] Built target info.h
[ 3%] Built target kspace.h
[ 3%] Built target lammps.h
[ 3%] Built target lattice.h
[ 4%] Built target library.h
[ 4%] Built target lmppython.h
[ 4%] Built target lmptype.h
[ 5%] Built target memory.h
[ 5%] Built target modify.h
[ 5%] Built target neighbor.h
[ 5%] Built target neigh_list.h
[ 6%] Built target output.h
[ 6%] Built target pair.h
[ 6%] Built target platform.h
[ 6%] Built target pointers.h
[ 6%] Built target region.h
[ 7%] Built target timer.h
[ 7%] Built target universe.h
[ 7%] Built target update.h
[ 7%] Built target utils.h
[ 8%] Built target variable.h
[ 9%] Built target fmt_core.h
[100%] Built target lammps
[100%] Linking CXX executable lmp_mpi
/home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function __scalapack_module_MOD_get_lwork_pdormqr_i32o64': ScaLAPACK.f95:(.text+0x852): undefined reference to indxg2p_’
ScaLAPACK.f95:(.text+0x879): undefined reference to indxg2p_' ScaLAPACK.f95:(.text+0x8aa): undefined reference to numroc_’
ScaLAPACK.f95:(.text+0x8e1): undefined reference to numroc_' ScaLAPACK.f95:(.text+0x97e): undefined reference to indxg2p_’
ScaLAPACK.f95:(.text+0x9a8): undefined reference to numroc_' ScaLAPACK.f95:(.text+0x9bb): undefined reference to ilcm_’
ScaLAPACK.f95:(.text+0x9ec): undefined reference to numroc_' ScaLAPACK.f95:(.text+0xa0f): undefined reference to numroc_’
/home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function __scalapack_module_MOD_get_lwork_pdgeqrf_i32o64': ScaLAPACK.f95:(.text+0xb3d): undefined reference to indxg2p_’
ScaLAPACK.f95:(.text+0xb5f): undefined reference to indxg2p_' ScaLAPACK.f95:(.text+0xb96): undefined reference to numroc_’
ScaLAPACK.f95:(.text+0xbbe): undefined reference to numroc_' /home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function scalapack_module_MOD_scalapack_to_array2d’:
ScaLAPACK.f95:(.text+0xd2f): undefined reference to descinit_' ScaLAPACK.f95:(.text+0xeae): undefined reference to pdgeadd’
/home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function __scalapack_module_MOD_scalapack_to_array1d': ScaLAPACK.f95:(.text+0x106d): undefined reference to descinit’
ScaLAPACK.f95:(.text+0x11c9): undefined reference to pdgeadd_' /home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function __scalapack_module_MOD_scalapack_pdtrmr2d_wrapper’:
ScaLAPACK.f95:(.text+0x1533): undefined reference to pdtrmr2d_' /home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function scalapack_module_MOD_scalapack_pdgemr2d_wrapper’:
ScaLAPACK.f95:(.text+0x1849): undefined reference to pdgemr2d_' /home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function scalapack_module_MOD_scalapack_pdtrtrs_wrapper’:
ScaLAPACK.f95:(.text+0x1af2): undefined reference to pdtrtrs_' /home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function scalapack_module_MOD_scalapack_pdormqr_wrapper’:
ScaLAPACK.f95:(.text+0x1e82): undefined reference to pdormqr_' ScaLAPACK.f95:(.text+0x20c4): undefined reference to pdormqr’
/home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function __scalapack_module_MOD_scalapack_pdgeqrf_wrapper': ScaLAPACK.f95:(.text+0x22d4): undefined reference to pdgeqrf’
ScaLAPACK.f95:(.text+0x23ed): undefined reference to pdgeqrf_' /home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function scalapack_module_MOD_scalapack_matrix_product_sub_zzz’:
ScaLAPACK.f95:(.text+0x2d07): undefined reference to pzgemm_' /home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function scalapack_module_MOD_scalapack_matrix_product_sub_ddd’:
ScaLAPACK.f95:(.text+0x3334): undefined reference to pdgemm_' /home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function scalapack_module_MOD_scalapack_diagonalise_gen_c’:
ScaLAPACK.f95:(.text+0x3ce9): undefined reference to pzhegvx_' ScaLAPACK.f95:(.text+0x40a5): undefined reference to pzhegvx’
/home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function __scalapack_module_MOD_scalapack_diagonalise_gen_r': ScaLAPACK.f95:(.text+0x5446): undefined reference to pdsygvx’
ScaLAPACK.f95:(.text+0x5778): undefined reference to pdsygvx_' /home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function scalapack_module_MOD_scalapack_diagonalise_c’:
ScaLAPACK.f95:(.text+0x683c): undefined reference to pzheevx_' ScaLAPACK.f95:(.text+0x6be1): undefined reference to pzheevx’
/home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function __scalapack_module_MOD_scalapack_diagonalise_r': ScaLAPACK.f95:(.text+0x7bbf): undefined reference to pdsyevx’
ScaLAPACK.f95:(.text+0x7ee6): undefined reference to pdsyevx_' /home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function scalapack_module_MOD_scalapack_inverse_c’:
ScaLAPACK.f95:(.text+0x8b11): undefined reference to numroc_' ScaLAPACK.f95:(.text+0x8b34): undefined reference to numroc’
ScaLAPACK.f95:(.text+0x8b7f): undefined reference to numroc_' ScaLAPACK.f95:(.text+0x8bc9): undefined reference to pzgetrf’
ScaLAPACK.f95:(.text+0x8cb3): undefined reference to pzgetri_' ScaLAPACK.f95:(.text+0x8dcc): undefined reference to pzgetri’
ScaLAPACK.f95:(.text+0x8f24): undefined reference to numroc_' ScaLAPACK.f95:(.text+0x8f7f): undefined reference to numroc’
/home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function __scalapack_module_MOD_scalapack_inverse_r': ScaLAPACK.f95:(.text+0x959f): undefined reference to numroc’
ScaLAPACK.f95:(.text+0x95c2): undefined reference to numroc_' ScaLAPACK.f95:(.text+0x960d): undefined reference to numroc’
ScaLAPACK.f95:(.text+0x9657): undefined reference to pdgetrf_' ScaLAPACK.f95:(.text+0x973f): undefined reference to pdgetri’
ScaLAPACK.f95:(.text+0x9858): undefined reference to pdgetri_' ScaLAPACK.f95:(.text+0x99b4): undefined reference to numroc’
ScaLAPACK.f95:(.text+0x9a0f): undefined reference to numroc_' /home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function scalapack_module_MOD_scalapack_init_matrix_desc’:
ScaLAPACK.f95:(.text+0xa4c0): undefined reference to numroc_' ScaLAPACK.f95:(.text+0xa4e5): undefined reference to numroc’
ScaLAPACK.f95:(.text+0xa597): undefined reference to descinit_' /home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function scalapack_module_MOD_matrix_scalapack_info_coords_local_to_global’:
ScaLAPACK.f95:(.text+0xa5fc): undefined reference to indxl2g_' ScaLAPACK.f95:(.text+0xa61b): undefined reference to indxl2g’
/home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function __scalapack_module_MOD_matrix_scalapack_info_coords_global_to_local': ScaLAPACK.f95:(.text+0xc34a): undefined reference to infog2l’
/home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function __scalapack_module_MOD_scalapack_finalise': ScaLAPACK.f95:(.text+0xd3a5): undefined reference to blacs_gridexit’
/home/ctxu/lammps/lammps/lib/quip/QUIP/build/linux_x86_64_gfortran_openmpi+openmp/libquip.a(ScaLAPACK.o): In function __scalapack_module_MOD_scalapack_initialise': ScaLAPACK.f95:(.text+0xd5d5): undefined reference to blacs_gridinit’
ScaLAPACK.f95:(.text+0xd5f9): undefined reference to `blacs_gridinfo’
collect2: error: ld returned 1 exit status
gmake[2]: *** [lmp_mpi] Error 1
gmake[1]: *** [CMakeFiles/lmp.dir/all] Error 2
gmake: *** [all] Error 2
I want to know how to gap the error.