Esempio n. 1
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    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()
Esempio n. 2
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        '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()
Esempio n. 3
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    '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'
Esempio n. 4
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File: run.py Progetto: m-yu/MAST
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()