#PBS -l nodes=2:ppn=8
#PBS -q long
#PBS -m ae

import numpy as np
from hghmix.opt import optimize, get_crystal64

seed = 1
gen = np.random.RandomState(seed)
weights = 0.5 + 1e-2 * (gen.rand(64) - 0.5)

crystal = get_crystal64()

optimize(weights=weights,
         crystal=crystal,
         penaltyfactor=0.0,
         iters=24,
         rk=1,
         atomref='atomictable.txt')