#pl.semilogy() pl.xlabel("energy evaluations") pl.ylabel("energy") pl.show() if __name__ == "__main__": import pygmin.potentials.lj as lj import scipy.optimize from pygmin.optimize import _quench as quench print "Running benchmark with lennard jones potential" pot = lj.LJ() natoms = 36 coords = np.random.random(3*natoms)*10.0 coords, E, tmp, tmp=quench.lbfgs_scipy(coords, pot.getEnergyGradient, tol=1e-3) coords = coords + np.random.random(coords.shape)*0.1 tmp, Emin, tmp, tmp = quench.lbfgs_scipy(coords, pot.getEnergyGradient, tol=1e-3) bench = QuenchBenchmark(pot) bench.addMinimizer("lbfgs", quench.lbfgs_scipy) bench.addMinimizer("mylbfgs", quench.mylbfgs) bench.addMinimizer("lbfgs_py", quench.lbfgs_py) bench.addMinimizer("lbfgs_ase", quench.lbfgs_ase) bench.addMinimizer("cg", quench.cg) bench.addMinimizer("fire", quench.fire) bench.addMinimizer("bfgs", quench.bfgs) #bench.addMinimizer("fmin", quench.fmin) #bench.addMinimizer("steep", quench.steepest_descent)
pl.xlabel("energy evaluations") pl.ylabel("energy") pl.show() if __name__ == "__main__": import pygmin.potentials.lj as lj import scipy.optimize from pygmin.optimize import _quench as quench print "Running benchmark with lennard jones potential" pot = lj.LJ() natoms = 36 coords = np.random.random(3 * natoms) * 10.0 res = quench.lbfgs_scipy(coords, pot, tol=1e-3) coords = res.coords coords = coords + np.random.random(coords.shape) * 0.1 res = quench.lbfgs_scipy(coords, pot, tol=1e-3) Emin = res.energy bench = QuenchBenchmark(pot) bench.addMinimizer("lbfgs", quench.lbfgs_scipy) bench.addMinimizer("mylbfgs", quench.mylbfgs) bench.addMinimizer("lbfgs_py", quench.lbfgs_py) #bench.addMinimizer("lbfgs_ase", quench.lbfgs_ase) bench.addMinimizer("cg", quench.cg) bench.addMinimizer("fire", quench.fire) bench.addMinimizer("bfgs_scipy", quench.bfgs_scipy) #bench.addMinimizer("fmin", quench.fmin) #bench.addMinimizer("steep", quench.steepest_descent)
pl.ylabel("energy") pl.show() if __name__ == "__main__": import pygmin.potentials.lj as lj import scipy.optimize from pygmin.optimize import _quench as quench print "Running benchmark with lennard jones potential" pot = lj.LJ() natoms = 36 coords = np.random.random(3 * natoms) * 10.0 res = quench.lbfgs_scipy(coords, pot, tol=1e-3) coords = res.coords coords = coords + np.random.random(coords.shape) * 0.1 res = quench.lbfgs_scipy(coords, pot, tol=1e-3) Emin = res.energy bench = QuenchBenchmark(pot) bench.addMinimizer("lbfgs", quench.lbfgs_scipy) bench.addMinimizer("mylbfgs", quench.mylbfgs) bench.addMinimizer("lbfgs_py", quench.lbfgs_py) # bench.addMinimizer("lbfgs_ase", quench.lbfgs_ase) bench.addMinimizer("cg", quench.cg) bench.addMinimizer("fire", quench.fire) bench.addMinimizer("bfgs_scipy", quench.bfgs_scipy) # bench.addMinimizer("fmin", quench.fmin) # bench.addMinimizer("steep", quench.steepest_descent)