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:

• intel/2018.1.163
• mvapich2_ib/2.3.2
• gsl/2.5
• mkl/2018.1.163
• fftw/3.3.8

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 .bashrc file.

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