Coverage for examples/bcc_lattice.py: 100%

1""" Example of a BCC lattice simulation with Lennard-Jones potential. 

2 

3This example demonstrates how to set up a different lattice than the default FCC lattice. 

4Note more lattices are available, or you can define your own lattice. 

5 

6""" 

7 

8import gamdpy as gp 

9 

10# Setup configuration. BCC Lattice 

11configuration = gp.Configuration(D=3) 

12configuration.make_lattice(unit_cell=gp.unit_cells.BCC, cells=[8, 8, 8], rho=1.0) 

13 

14# Setup masses and velocities 

15configuration['m'] = 1.0 # Set all masses to 1.0 

16configuration.randomize_velocities(temperature=0.7) 

17 

18# Setup pair potential: Single component 12-6 Lennard-Jones 

19pair_func = gp.apply_shifted_force_cutoff(gp.LJ_12_6_sigma_epsilon) 

20sig, eps, cut = 1.0, 1.0, 2.5 

21pair_pot = gp.PairPotential(pair_func, params=[sig, eps, cut], max_num_nbs=1000) 

22 

23# Setup integrator 

24integrator = gp.integrators.NVT(temperature=0.7, tau=0.2, dt=0.005) 

25 

26# Setup runtime actions, i.e. actions performed during simulation of timeblocks 

27runtime_actions = [gp.TrajectorySaver(), 

28 gp.ScalarSaver(), 

29 gp.MomentumReset(100)] 

30 

31# Setup Simulation. 

32sim = gp.Simulation(configuration, [pair_pot, ], integrator, runtime_actions, 

33 num_timeblocks=32, steps_per_timeblock=1024, 

34 storage='memory') 

35 

36# Run simulation 

37sim.run()