# output benchmark parameters
if rank == 0:
print("#" * 60)
print("GPAW benchmark: Single Carbon Fullerene")
print(" grid spacing: h=%f" % h)
print(" Brillouin-zone sampling: kpts=" + str(kpts))
print(" MPI tasks: %d" % size)
print(" using CUDA (GPGPU): " + str(use_cuda))
print(" using pyMIC (KNC) : " + str(use_mic))
print(" using CPU (or KNL): " + str(use_cpu))
print("#" * 60)
print("")
# compatibility hack for the eigensolver
rmm = RMM_DIIS(cuda=True)
rmm.niter = 2
# setup parameters
args = {
'h': h,
'nbands': -180,
'occupations': FermiDirac(0.2),
'kpts': kpts,
'xc': 'PBE',
'mixer': Mixer(0.1, 5, 100),
'eigensolver': rmm,
'maxiter': maxiter,
'xc_thread': False,
'txt': txt
}
if use_cuda:
( 5.067, 7.323, 0.662), ( 5.785, 6.667, 0.703), ( 4.718, 7.252, 1.585)]
prefix = 'b256H2O'
L = 9.8553729
atoms = Atoms('32(OH2)',
positions=positions)
atoms.set_cell((L,L,L),scale_atoms=False)
atoms.set_pbc(1)
r = [2, 2, 2]
atoms = atoms.repeat(r)
n = [56 * ri for ri in r]
# nbands (>=128) is the number of bands per 32 water molecules
nbands = 2*6*11 # 132
for ri in r: nbands = nbands*ri
# the next line decreases memory usage
es = RMM_DIIS(keep_htpsit=False)
calc = GPAW(nbands=nbands,
# uncomment next two lines to use lcao/sz
#mode='lcao',
#basis='sz',
gpts=tuple(n),
maxiter=5,
width = 0.01,
eigensolver = es,
txt=prefix + '.txt',
)
atoms.set_calculator(calc)
from gpaw.mpi import rank
try:
pot = atoms.get_potential_energy()
except ConvergenceError:
tube = nanotube(6, 6, 10)
if rank == 0:
print "Starting solver..."
tstart = time.time()
if use_mic:
txt = 'out_nanotube_large_mic_p%d.txt' % size
else:
txt = 'out_nanotube_large_p%d.txt' % size
conv = {'eigenstates': 1e-4, 'density': 1e-2, 'energy': 1e-3}
calc = GPAW( # gpts=(96, 96, 128),
h=0.2,
nbands=-60,
width=0.1,
poissonsolver=PoissonSolver(eps=1e-12),
eigensolver=RMM_DIIS(keep_htpsit=False),
# eigensolver=RMM_DIIS(),
maxiter=6,
mixer=Mixer(0.1, 5, 50),
convergence=conv,
txt=txt)
tube.set_calculator(calc)
try:
e = tube.get_potential_energy()
except ConvergenceError:
pass
tend = time.time()
if rank == 0:
print "time for calculation: {0:.2f}sec".format(tend - tstart)
txt = 'output.txt'
maxiter = 16
conv = {'eigenstates' : 1e-4, 'density' : 1e-2, 'energy' : 1e-3}
# output benchmark parameters
if rank == 0:
print("#"*60)
print("GPAW benchmark: Carbon Nanotube")
print(" nanotube dimensions: n=%d, m=%d, length=%d" % (n, m, length))
print(" MPI task: %d out of %d" % (rank, size))
print(" using MICs: " + str(use_mic))
print("#"*60)
print("")
# setup the system
atoms = nanotube(n, m, length)
calc = GPAW(h=0.2, nbands=-60, width=0.1,
poissonsolver=PoissonSolver(eps=1e-12),
eigensolver=RMM_DIIS(keep_htpsit=True),
maxiter=maxiter,
mixer=Mixer(0.1, 5, 50),
convergence=conv, txt=txt)
atoms.set_calculator(calc)
# execute the run
try:
atoms.get_potential_energy()
except ConvergenceError:
pass
print(" dimensions: x=%d, y=%d, z=%d" % (x, y, z))
print(" grid spacing: h=%f" % h)
print(" Brillouin-zone sampling: kpts=" + str(kpts))
print(" MPI task: %d out of %d" % (rank, size))
print(" using MICs: " + str(use_mic))
print("#" * 60)
print("")
# setup the system
atoms = bulk('Si', cubic=True)
atoms = atoms.repeat((x, y, z))
calc = GPAW(
h=h,
nbands=-20,
width=0.2,
kpts=kpts,
xc='PBE',
maxiter=maxiter,
txt=txt,
eigensolver=RMM_DIIS(niter=2),
parallel={'sl_auto': True},
mixer=Mixer(0.1, 5, 100),
)
atoms.set_calculator(calc)
# execute the run
try:
atoms.get_potential_energy()
except ConvergenceError:
pass