natoms = 40 coords = np.random.rand(natoms * 3) lj = LJ() ret = quench(coords, lj) coords = ret.coords takestep = TakeStep(stepsize=0.1) #do equilibration steps, adjusting stepsize tsadapt = AdaptiveStepsize(takestep) mc = MonteCarlo(coords, lj, tsadapt, temperature=0.5) equilout = open("equilibration", "w") #mc.outstream = equilout mc.setPrinting(equilout, 1) mc.run(10000) #fix stepsize and do production run mc.takeStep = takestep mcout = open("mc.out", "w") mc.setPrinting(mcout, 10) #print coords from time to time xyzout = open("out.xyz", "w") printevent = PrintEvent(xyzout, 300) mc.addEventAfterStep(printevent.printwrapper) mc.run(10000)
natoms = 40 coords = np.random.rand(natoms*3) lj = LJ() ret = quench(coords, lj.getEnergyGradient) coords = ret[0] takestep = TakeStep(stepsize=0.1 ) #do equilibration steps, adjusting stepsize tsadapt = AdaptiveStepsize(takestep) mc = MonteCarlo(coords, lj, tsadapt, temperature = 0.5) equilout = open("equilibration","w") #mc.outstream = equilout mc.setPrinting(equilout, 1) mc.run(10000) #fix stepsize and do production run mc.takeStep = takestep mcout = open("mc.out", "w") mc.setPrinting(mcout, 10) #print coords from time to time xyzout = open("out.xyz", "w") printevent = PrintEvent(xyzout, 300) mc.addEventAfterStep(printevent.printwrapper) mc.run(10000)