Esempio n. 1
0
	p = [3, 2, 2];
else:
	print "Unsupported number(" + str(mpi.cpu_count()) + ") of cpu cores, needs 8 or 12";
	exit();
#end

c = 10;

b = usc.h2oDensityToCellSize(1);
print 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(300);

mdm.makeWater(c);

mdm.thermalize(therm, dt, 25*dt, 10, thermstep);
mdm.simulate(stab, dt, stabstep);
mdm.noseHoover(sim, dt, 25*dt, step);

mdm.makeVmdData();
# mdm.visualize();
mdm.radialDistribution(1024, label = "amorph", states = range(0,stableStates));
mdm.angularDistribution(1024, label = "amorph", states = range(0,stableStates));