elif(mpi.cpu_count() == 12):
p = [3, 2, 2];
else:
print "Unsupported number(" + str(mpi.cpu_count()) + ") of cpu cores, needs 8 or 12";
exit();
#end
c = 8;
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);
elif(mpi.cpu_count() == 12):
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));
for i in range(0, len(dirs)):
n = 0;
for f in os.listdir(dirs[i]):
if(f.endswith(".xyz") and f != "combined.xyz" and f != "sorted.xyz"):
n += 1;
#end
#end
if(n == nP):
stableStates += 1;
else:
print str(i) + " is unstable";
break;
#end
#end
mdm.setDir(runName + "/analyzed");
mdm.loadSimulation(runName, stableStates);
print stableStates
# t = 25*np.arange(stableStates + 1, 25);
# mdm.numberOfSilanol(3259.46268694, t, states = range(0, stableStates + 1, 25));
# mdm.makeVmdData();
# L = 12*0.716;
# A = L*L;
# dt = 0.25*50;
# step = 25;
