GPAW v20 installation on a workstation or desktop

Image credit: GPAW website

I tried following configuration for the installation of GPAW on a standalone machine with python installed from miniconda2.

Install openmpi with intel compilers to get mpicc etc

install libxc in static mode with -fPIC flag

./configure FC=ifort CC=icc --disable-shared --enable-static --prefix=/usr/local CFLAGS=-fPIC

After that, we need mkl blas lapack, blacs and scalapack libraries, Following is the customize.py file for appropriate options.

extra_compile_args += ['-fPIC']


libraries = [ 'xc', 'mkl_blas95_lp64', 
              'mkl_lapack95_lp64', 
              'mkl_scalapack_lp64',
              'mkl_intel_lp64', 
              'mkl_sequential',
              'mkl_core', 
              'mkl_blacs_openmpi_lp64',
              'pthread', 'm', 'dl']

library_dirs += ['/usr/local/lib', 
                 '/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64']
include_dirs += ['/usr/local/include', 
                 '/opt/intel/composer_xe_2013.2.146/mkl/include']

mpi_libraries = ['mpi']
mpi_library_dirs += ['/usr/local/lib']
mpi_include_dirs += ['/usr/local/include']

compiler = 'mpicc'
mpicompiler = 'mpicc'  
mpilinker = 'mpicc'

scalapack = True

if scalapack:
    define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')]
    define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')]

# - static linking:
if 0:
    include_dirs += ['/usr/local/include']
    extra_link_args += ['/usr/local/lib/libxc.a']
    if 'xc' in libraries:
        libraries.remove('xc')


# Build MPI-interface into _gpaw.so:
if 0:
    compiler = 'mpicc'
    define_macros += [('PARALLEL', '1')]
    mpicompiler = 'mpicc'
Ravindra Shinde
Ravindra Shinde
Research Scientist

I am a theoretical and computational condensed matter physicist and quantum chemist. I have around 10 years of research experience, with 6 years in scientific code development. I have authored 16 research articles, 1 book, and peer-reviewed 25 manuscripts.



Next
Previous