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"""This script calculates the atomization energy of nitrogen using two
processes, each process working on a separate system."""
from gpaw import GPAW, mpi
import numpy as np
from ase import Atoms
cell = (8., 8., 8.)
p = 4.
separation = 1.103
rank = mpi.world.rank
# Master process calculates energy of N, while the other one takes N2
if rank == 0:
system = Atoms('N', [(p, p, p)], magmoms=[3], cell=cell)
elif rank == 1:
system = Atoms('N2', [(p, p, p + separation / 2.),
(p, p, p - separation / 2.)],
cell=cell)
else:
raise Exception('This example uses only two processes')
# Open different files depending on rank
output = '%d.txt' % rank
calc = GPAW(mode='fd', communicator=[rank], txt=output, xc='PBE')
system.calc = calc
energy = system.get_potential_energy()
# Now send the energy from the second process to the first process,
if rank == 1:
# Communicators work with arrays from Numeric only:
mpi.world.send(np.array([energy]), 0)
else:
# The first process receives the number and prints the atomization energy
container = np.array([0.])
mpi.world.receive(container, 1)
# Ea = E[molecule] - 2 * E[atom]
atomization_energy = container[0] - 2 * energy
print(f'Atomization energy: {atomization_energy:.4f} eV')
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