eojons
commented
1 year ago Have GPAW/22.8.0-foss-2021b as part of libsci-gcc
Closed eojons closed 1 year ago
eojons
commented
1 year ago Have GPAW/22.8.0-foss-2021b as part of libsci-gcc
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Information
Installation instructions (generic) :: python installation via siteconfig.py (through setup.py) $ python setup.py build_ext
intel compilation: intel-compiler: icc intel-mpi: mpiicc intel-mkl: includes blas, blacs, lapack, scalapack (32 and 64 bit built automatically; lp64, ilp64) and fftw3-mpi wrapper libxc-intel python-intel; including numpy and scipy
example siteconfig.py
compiler=icc mpicompiler=mpiicc mpilinker=mpiicc
libraries += ['fftw3x_cdft_lp64', 'xc', 'mkl_intel_lp64', 'mkl_blas_lp64','mkl_lapack95_lp64','mkl_sequential', 'mkl_core','mkl_rt', 'mkl_scalapack_lp64', 'mkl_blacs_intelmpi_lp64', 'mkl_tbb_thread', 'pthread']
MKLROOT= library_dirs = [MKLROOT+'/mkl/latest/lib/intel64'] include_dirs = [MKLROOT+'/mkl/latest/include/intel64/lp64', MKLROOT+'/mkl/latest/include', MKLROOT+'/mkl/latest/include/fftw']
! possibly also add -qopenmp flag for multithreading extra_compile_args = ['-O3','-fPIC','-Wall', '-Wno-unknown-pragmas', '-std=c99'] ! extra_objects should probacly just be added to libraries (mkl_mc, mkl_def) extra_objects = [MKLROOT+'/mkl/latest/lib/intel64/libmkl_mc.so.1', MKLROOT+'/mkl/latest/lib/intel64/libmkl_def.so.1']
XCROOT= include_dirs += [XCROOT+'/include'] library_dirs += [XCROOT+'/lib'] extra_link_args += ['-Wl,-rpath={XCROOT}/lib'.format(xc=xc)]
Known Caveats / Dependencies / Requirements
fftw3-mpi wrapper: in mkl/interfaces/fftw3x_cdft/ "make libintel64 CFLAGS="-fPIC" build 32bit (_lp64) (optional interface=ilp64 for 64bit _ilp64)
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