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Commit d7b36e73 authored by Rafael Ravedutti Lucio Machado's avatar Rafael Ravedutti Lucio Machado
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Fix epsilon and sigma6 for md.py

parent afa244f1
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...@@ -48,8 +48,8 @@ psim.add_property('mass', pairs.real(), 1.0) ...@@ -48,8 +48,8 @@ psim.add_property('mass', pairs.real(), 1.0)
psim.add_property('linear_velocity', pairs.vector()) psim.add_property('linear_velocity', pairs.vector())
psim.add_property('force', pairs.vector(), volatile=True) psim.add_property('force', pairs.vector(), volatile=True)
psim.add_feature('type', ntypes) psim.add_feature('type', ntypes)
psim.add_feature_property('type', 'epsilon', pairs.real(), [sigma for i in range(ntypes * ntypes)]) psim.add_feature_property('type', 'epsilon', pairs.real(), [epsilon for i in range(ntypes * ntypes)])
psim.add_feature_property('type', 'sigma6', pairs.real(), [epsilon for i in range(ntypes * ntypes)]) psim.add_feature_property('type', 'sigma6', pairs.real(), [sigma6 for i in range(ntypes * ntypes)])
psim.copper_fcc_lattice(nx, ny, nz, rho, temp, ntypes) psim.copper_fcc_lattice(nx, ny, nz, rho, temp, ntypes)
#psim.set_domain_partitioner(pairs.block_forest()) #psim.set_domain_partitioner(pairs.block_forest())
......
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