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Commit af7cfdee authored by Rafael Ravedutti Lucio Machado's avatar Rafael Ravedutti Lucio Machado
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Update README.md again

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...@@ -37,6 +37,19 @@ def final_integrate(i): ...@@ -37,6 +37,19 @@ def final_integrate(i):
After defining the methods, it is necessary to setup the P4IRS simulations: After defining the methods, it is necessary to setup the P4IRS simulations:
```python ```python
dt = 0.005
cutoff_radius = 2.5
skin = 0.3
ntypes = 4
sigma = 1.0
epsilon = 1.0
sigma6 = sigma ** 6
nx = 32
ny = 32
nz = 32
rho = 0.8442
temp = 1.44
# Simulation setup # Simulation setup
psim = pairs.simulation( psim = pairs.simulation(
"md", # Simulation identifier "md", # Simulation identifier
...@@ -52,20 +65,16 @@ psim.add_property('force', pairs.vector(), volatile=True) ...@@ -52,20 +65,16 @@ psim.add_property('force', pairs.vector(), volatile=True)
# Features and their properties # Features and their properties
psim.add_feature('type', ntypes) psim.add_feature('type', ntypes)
psim.add_feature_property('type', 'epsilon', pairs.real(), [...]) psim.add_feature_property('type', 'epsilon', pairs.real(), [epsilon for i in range(ntypes * ntypes)])
psim.add_feature_property('type', 'sigma6', pairs.real(), [...]) psim.add_feature_property('type', 'sigma6', pairs.real(), [sigma6 for i in range(ntypes * ntypes)])
# Simulation domain
psim.set_domain([xmin, ymin, zmin, xmax, ymax, zmax])
# Initial state # Simulation domain and initial state
psim.read_particle_data( psim.copper_fcc_lattice(nx, ny, nz, rho, temp, ntypes)
"data/copper_fcc_lattice.input", psim.set_domain_partitioner(pairs.regular_domain_partitioner())
['type', 'mass', 'position', 'velocity'], psim.compute_thermo(100)
pairs.point_mass())
``` ```
Then the optimization strategies and visualization settings to use: Then, define the optimization strategies and visualization settings to use:
```python ```python
# Optimization settings # Optimization settings
......
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