search

ValeevGroup / mpqc

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
66 stars 24 forks source link

MPQC not able to find MADNESS library after install #44

Closed pchong90 closed 9 years ago

pchong90 commented 9 years ago

after I build MPQC everything seems work fine under my build directory

ldd ./src/bin/mpqc/mpqc
    linux-vdso.so.1 =>  (0x00007fff5bfb2000)
    libint2-beta2.so.2 => /hyades/home/software/gcc-5.1.0/libint/2.1.0/lib/libint2-beta2.so.2 (0x00007fb1e9fee000)
    libMADworld.so.0 => /hyades/home/valeev/pchong/Development/install/tiledarray_gcc/lib/libMADworld.so.0 (0x00007fb1e9d9e000)
    libMADtensor.so.0 => /hyades/home/valeev/pchong/Development/install/tiledarray_gcc/lib/libMADtensor.so.0 (0x00007fb1e9b92000)
    libMADlinalg.so.0 => /hyades/home/valeev/pchong/Development/install/tiledarray_gcc/lib/libMADlinalg.so.0 (0x00007fb1e9263000)
    libMADmisc.so.0 => /hyades/home/valeev/pchong/Development/install/tiledarray_gcc/lib/libMADmisc.so.0 (0x00007fb1e905b000)
    libmkl_intel_lp64.so => /hyades/home/software/intel/parallel_studio_xe_2013/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_intel_lp64.so (0x00007fb1e890d000)
    libmkl_gnu_thread.so => /hyades/home/software/intel/parallel_studio_xe_2013/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_gnu_thread.so (0x00007fb1e7e05000)
    libmkl_core.so => /hyades/home/software/intel/parallel_studio_xe_2013/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_core.so (0x00007fb1e6711000)
    libgomp.so.1 => /hyades/home/software/gcc/5.1.0/lib64/libgomp.so.1 (0x00007fb1e64ef000)
    libpthread.so.0 => /lib64/libpthread.so.0 (0x0000003fd0800000)
    libmpichcxx.so.12 => /hyades/home/software/gcc-5.1.0/mvapich/2.1/lib/libmpichcxx.so.12 (0x00007fb1e62b5000)
    libmpich.so.12 => /hyades/home/software/gcc-5.1.0/mvapich/2.1/lib/libmpich.so.12 (0x00007fb1e59b6000)
    libopa.so.1 => /hyades/home/software/gcc-5.1.0/mvapich/2.1/lib/libopa.so.1 (0x00007fb1e57b4000)
    libmpl.so.1 => /hyades/home/software/gcc-5.1.0/mvapich/2.1/lib/libmpl.so.1 (0x00007fb1e55b0000)
    libdl.so.2 => /lib64/libdl.so.2 (0x0000003fd0400000)
    libm.so.6 => /lib64/libm.so.6 (0x0000003fd0000000)
    libgfortran.so.3 => /hyades/home/software/gcc/5.1.0/lib64/libgfortran.so.3 (0x00007fb1e528f000)
    libquadmath.so.0 => /hyades/home/software/gcc/5.1.0/lib64/libquadmath.so.0 (0x00007fb1e5051000)
    libstdc++.so.6 => /hyades/home/software/gcc/5.1.0/lib64/libstdc++.so.6 (0x00007fb1e4cc3000)
    libgcc_s.so.1 => /hyades/home/software/gcc/5.1.0/lib64/libgcc_s.so.1 (0x00007fb1e4aad000)
    libc.so.6 => /lib64/libc.so.6 (0x0000003fcfc00000)
    librt.so.1 => /lib64/librt.so.1 (0x0000003fd1000000)
    /lib64/ld-linux-x86-64.so.2 (0x0000003fcf800000)
    libibmad.so.5 => /usr/lib64/libibmad.so.5 (0x00007fb1e4893000)
    libibumad.so.3 => /usr/lib64/libibumad.so.3 (0x00007fb1e468c000)
    libibverbs.so.1 => /usr/lib64/libibverbs.so.1 (0x00007fb1e447f000)
    libmpi.so.12 => /hyades/home/software/gcc-4.8.3/mvapich/2.1/lib/libmpi.so.12 (0x00007fb1e3b2e000)
    libxml2.so.2 => /usr/lib64/libxml2.so.2 (0x0000003fdb800000)
    libz.so.1 => /lib64/libz.so.1 (0x0000003fd0c00000)

after make install, it is not able to find some libraries

ldd /hyades/home/valeev/pchong/Development/install/mpqc_gcc/bin/mpqc
    linux-vdso.so.1 =>  (0x00007fff70fff000)
    libint2-beta2.so.2 => /hyades/home/software/gcc-5.1.0/libint/2.1.0/lib/libint2-beta2.so.2 (0x00007f92b4c5d000)
    libMADworld.so.0 => not found
    libMADtensor.so.0 => not found
    libMADlinalg.so.0 => not found
    libMADmisc.so.0 => not found
    libmkl_intel_lp64.so => /hyades/home/software/intel/parallel_studio_xe_2013/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_intel_lp64.so (0x00007f92b44fb000)
    libmkl_gnu_thread.so => /hyades/home/software/intel/parallel_studio_xe_2013/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_gnu_thread.so (0x00007f92b39f3000)
    libmkl_core.so => /hyades/home/software/intel/parallel_studio_xe_2013/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_core.so (0x00007f92b22ff000)
    libgomp.so.1 => /hyades/home/software/gcc/5.1.0/lib64/libgomp.so.1 (0x00007f92b20dd000)
    libpthread.so.0 => /lib64/libpthread.so.0 (0x0000003fd0800000)
    libmpichcxx.so.12 => not found
    libmpich.so.12 => not found
    libopa.so.1 => not found
    libmpl.so.1 => not found
    libdl.so.2 => /lib64/libdl.so.2 (0x0000003fd0400000)
    libm.so.6 => /lib64/libm.so.6 (0x0000003fd0000000)
    libgfortran.so.3 => /hyades/home/software/gcc/5.1.0/lib64/libgfortran.so.3 (0x00007f92b1dbb000)
    libquadmath.so.0 => /hyades/home/software/gcc/5.1.0/lib64/libquadmath.so.0 (0x00007f92b1b7d000)
    libstdc++.so.6 => /hyades/home/software/gcc/5.1.0/lib64/libstdc++.so.6 (0x00007f92b17ef000)
    libgcc_s.so.1 => /hyades/home/software/gcc/5.1.0/lib64/libgcc_s.so.1 (0x00007f92b15d9000)
    libc.so.6 => /lib64/libc.so.6 (0x0000003fcfc00000)
    librt.so.1 => /lib64/librt.so.1 (0x0000003fd1000000)
    /lib64/ld-linux-x86-64.so.2 (0x0000003fcf800000)
justusc commented 9 years ago

You are compiling MADNESS with shared libraries, and linking against MPI shared libraries. You need to make sure that the locations of these libraries are included in your LD_LIBRARY_PATH environment variable.

Furthermore, using static libraries on clusters and supercomputers should be your standard practice.