odyssey.fas.harvard.edu

Information about the Harvard Odyssey cluster can be found at http://rc.fas.harvard.edu.

Intel C++ compiler, MKL, and OpenMPI are required:

> module load hpc/numpy-1.6.0_python-2.7.1
> module load hpc/intel-and-mkl-12.3.174
> module load hpc/openmpi-1.5.3_intel-12.3.174ib

The following customize.py file can be used to build GPAW:

scalapack = True

mklpath ='/n/sw/intel/mkl/10.3.1.107/composerxe-2011.3.174/mkl'
omppath ='/n/sw/openmpi-1.5.3_intel-12.3.174ib'

compiler = 'icc'

libraries = ['mpi', 'mpi_f77', 'mkl_scalapack_lp64', 'mkl_lapack95_lp64', 'mkl_intel_lp64', 'mkl_sequential', 'mkl_mc', 'mkl_core', 'mkl_def', 'mkl_intel_thread', 'iomp5']
library_dirs += ['%s/lib' % omppath, '%s/lib/intel64' % mklpath]
include_dirs += ['/usr/include', '%s/include' % omppath, '%s/include' % mklpath]

extra_link_args += ['%s/lib/intel64/libmkl_blacs_openmpi_lp64.a' % mklpath, '%s/lib/intel64/libmkl_blas95_lp64.a' % mklpath]

extra_compile_args += ['-O3', '-std=c99', '-w']

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

mpicompiler = 'mpicc'
mpilinker = mpicompiler