# SIMULATION md.init_simulation(nx=nx, ny=ny, nz=nz, a=0.37317, R=R, T0=T0, m=m, f=f, L=L, epsilon=epsilon, dt=dt) x,y,z,px,py,pz = md.set_particles() Ek = np.zeros(snapshots+1) V = np.zeros(snapshots+1) Vs = np.zeros(snapshots+1) T = np.zeros(snapshots+1) P = np.zeros(snapshots+1) t = np.arange(float(snapshots+1)) t *= dt*steps_per_snapshot t_max = np.max(t) # Oth step stats = md.system_stats() Ek[0] = stats[0] V[0] = stats[1]
# GIVE TIME OF EVOLUTION IN PS AND NUMBER OF POINTS time=15 snapshots=int(round(time/dt)) steps_to_be_done = int(round(time/dt)) steps_per_snapshot = steps_to_be_done/snapshots md.init_simulation(nx=nx, ny=ny, nz=nz, a=0.37317, R=R, T0=T0, m=m, f=f, L=L, epsilon=epsilon, dt=dt) md.set_particles() Ts = np.logspace(0.,4.,num=10,endpoint=False) for T in Ts: print(T) md.change_T(T) md.termalize() md.simulate(1.,100,10) md.end()