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));
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); mdm.makeVmdData(); mdm.visualize(); 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);