customize-piz-daint.py 836 Bytes
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# Setup customisation for gpaw/cuda
import os

# compiler and linker
compiler = './gcc.py'
mpicompiler = './gcc.py'
mpilinker = 'cc'
extra_compile_args = ['-std=c99', '-fopenmp-simd']

# libraries
libraries = ['z']

# cuda
library_dirs += [os.environ['CUDATOOLKIT_HOME'] + '/lib64', './c/cuda']
include_dirs += [os.environ['CUDATOOLKIT_HOME'] + '/include']
libraries += ['gpaw-cuda', 'cublas', 'cudart', 'stdc++']

# libxc
library_dirs += [os.environ['LIBXCDIR'] + '/lib']
include_dirs += [os.environ['LIBXCDIR'] + '/include']
libraries += ['xc']

# GPAW defines
define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')]
define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')]
define_macros += [("GPAW_ASYNC",1)]
define_macros += [("GPAW_MPI2",1)]
define_macros += [('GPAW_CUDA', '1')]

# ScaLAPACK
scalapack = True

# HDF5
hdf5 = False