GPAW v20 installation on the comet cluster at XSEDE, San Diego
The following set of instructions will guide you through the steps involved in the installation of GPAW on the Comet cluster, located at the XSEDE, San Diego.
This will be an Intel Python-based installation. You may have to install it separately in your home directory. I will be installing an MPI enabled version sans scalapack.
Make sure that you load the following modules:
Copy siteconfig_example.py file to siteconfig.py
Make the necessary changes in the path such that the final file looks like this:
compiler = './icc.py' mpicompiler = './icc.py' mpilinker = 'MPICH_CC=gcc mpicc' compiler = 'gcc' mpicompiler = 'mpicc' mpilinker = 'mpicc' scalapack = True library_dirs += ['/opt/intel/oneapi/mkl/latest/lib/intel64'] include_dirs = ['/opt/intel/oneapi/mpi/latest/include'] libraries = ['mkl_rt', 'pthread', 'm', 'dl'] libraries += ['xc'] # change this to your installation directory LIBXCDIR='/home/neelravi/libxc/libxc-4.3.4/install/' library_dirs += [LIBXCDIR + 'lib'] include_dirs += [LIBXCDIR + 'include'] define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')] define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')] define_macros += [("GPAW_ASYNC",1)] define_macros += [("GPAW_MPI2",1)] # FFTW3: fftw = False if fftw: libraries += ['fftw3']
After making the necessary changes, install the gpaw in the home directory of the user.
python3 setup.py install --user
This will compile the C code and copy the python files in appropriate locations.
You may have to add the
PYTHONPATH in you
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/user/libxc/libxc-4.3.4/install/lib export PATH=/home/user/.local/bin:$PATH export PYTHONPATH=/home/user/ase:/home/user/gpaw
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