autostemparameters['Grid_sim2exp'] = 1
autostemparameters['Pixelshift'] = False
parameters={'structure':'Cluster',
'optimizer_type':'GA',
'atomlist':[('Au',1,196.9665,-3.6)],'natoms': 309,
'nindiv': 60, 'maxgen': 100, 'reqrep': 10,
'restart': True,
'generate_flag': 'sphere',
'tolerance': 0.01,
'r_ab': 2.5, 'size': 23.0,
'cxpb': 0.8, 'mutpb': 0.2, 'cx_scheme': 'cxtp', #rotct_rand',
'mutation_options': ['lattice_alteration','lattice_alteration_group','rotation','stem_mutation','zp_rotation'],
'selection_scheme': 'tournament2', 'natural_selection_scheme': 'fuss', 'tournsize': 3, 'fusslimit': 10,
'convergence_scheme': 'gen-rep-min', 'fingerprinting': False, 'predator': 'fitpred', 'demin': 0.05,
'pair_style': 'eam', 'pot_file': 'Au_u3.eam',
'filename': 'Output',
'lammps_keep_files': True, 'lammps_min': '1e-8 1e-8 5000 10000', 'lammps_min_style': 'cg\nmin_modify line quadratic', 'lammps_thermo_steps': 1000,
'genealogy': True, 'allenergyfile': True, 'best_inds_list': True, 'postprocessing': True,
'parallel': True,
'energy_cutoff_factor': 4.0,
'stem_keep_files': False, 'stem_coeff': 10.0
}
parameters['stem_parameters']=autostemparameters
parameters['fitness_scheme']='stem_cost'
else:
parameters=None
parameters = MPI.COMM_WORLD.bcast(parameters,root=0)
C = Optimizer(parameters)
C.run()
'lammps_min':
'1e-8 1e-8 5000 10000',
'lammps_min_style':
'cg\nmin_modify line quadratic',
'lammps_thermo_steps':
1000,
'genealogy':
True,
'allenergyfile':
True,
'best_inds_list':
True,
'postprocessing':
True,
'parallel':
True,
'energy_cutoff_factor':
4.0,
'stem_keep_files':
False,
'stem_coeff':
10.0
}
parameters['stem_parameters'] = autostemparameters
parameters['fitness_scheme'] = 'stem_cost'
else:
parameters = None
parameters = MPI.COMM_WORLD.bcast(parameters, root=0)
C = Optimizer(parameters)
C.run()
'LammpsMin':
'1e-8 1e-8 5000 10000',
'Lmin_style':
'cg\nmin_modify line quadratic',
'genealogy':
True,
'allenergyfile':
True,
'BestIndsList':
True
}
if rank == 0:
print 'Running Serial...'
parameters['filename'] = 'Test-Serial'
A = Optimizer(parameters)
A.run()
done = True
else:
done = False
done = MPI.COMM_WORLD.bcast(done, root=0)
print done
print 'Running parallel...'
parameters['filename'] = 'Test-Parallel'
parameters['parallel'] = True
A = Optimizer(parameters)
A.algorithm_parallel()
print 'Running Island_Method'
parameters['filename'] = 'Test-IM'
parameters['algorithm_type'] = 'Island_Method'
from MAST.structopt import Optimizer
from mpi4py import MPI
rank = MPI.COMM_WORLD.Get_rank()
if rank==0:
print 'Running Serial...'
A = Optimizer('input-clus.txt')
A.run()
done = True
else:
done = False
done = MPI.COMM_WORLD.bcast(done,root=0)
print done
print 'Running parallel...'
A = Optimizer('input-clus-p.txt')
A.run()
print 'Running Island_Method'
A = Optimizer('input-clus-im.txt')
A.run()