Esempio n. 1
0
b = usc.sio2DensityToCellSize(2.196);
b = b;
c = np.array([c, c, c]);
s = b*c;

mdm = mdm();
mdm.compile();
mdm.setDir(path);
mdm.setProcessors(p);
mdm.setVolume(s);
mdm.setTemperature(4000);

mdm.makeCristobalite(c);

T = [4000, 3500, 3000, 2500, 2250, 2000, 1750, 1500, 1000, 500, 300];

for temp in T:
	print "T = ", temp, "K"
	mdm.setTemperature(temp);
	mdm.thermalize(therm, dt, 25*dt, 10, thermstep);
	mdm.makeVmdData();
	mdm.analyze(label = "%d_therm"%temp);
	mdm.noseHoover(stab, dt, 25*dt, stabstep);
	mdm.makeVmdData();
	mdm.analyze(label = "%d_stab"%temp);
#end
mdm.noseHoover(sim, dt, 25*dt, step);

# mdm.radialDistribution(1024, label = "amorph", states = range(sim-500,sim + 1));
# mdm.angularDistribution(1024, label = "amorph", states = range(sim-500,sim + 1));
# mdm.visualize();