import _pele import numpy as np import time import sys import _lj import _lbfgs from pele.optimize import mylbfgs import _lj_cython import _pythonpotential N = int(sys.argv[2]) natoms = int(sys.argv[1]) print "benchmarking lennard jones potential, %d atoms, %d calls" % (natoms, N) pot_old = LJ() pot = _lj.LJ() t0 = time.time() for i in xrange(N): x = 1. * (np.random.random(3 * natoms) - 0.5) clbfgs = _lbfgs.LBFGS_CPP(pot, x, tol=1e-4) ret = clbfgs.run() t1 = time.time() for i in xrange(N): x = 1. * (np.random.random(3 * natoms) - 0.5) ret = mylbfgs(x, pot_old, tol=1e-4) t2 = time.time() for i in xrange(N):
# benchmark all interface from pele.potentials import LJ import _pele import numpy as np import time import sys import _lj import _lbfgs from pele.optimize import mylbfgs N=100 natoms=[10, 13, 20, 30, 31, 38, 40, 50, 60, 70, 80, 90, 100, 110, 120, 130, 140, 150] print "benchmarking lennard jones potential, %d atoms, %d calls", natoms, N pot_old = LJ() pot = _lj.LJ() clbfgs = _lbfgs.LBFGS(pot) res = open("results.txt", "w") for na in natoms: t0 = time.time() for i in xrange(N): x = np.random.random(3*na) - 0.5 ret = clbfgs.run(x) t1 = time.time() for i in xrange(N): x = np.random.random(3*na) - 0.5 ret = mylbfgs(x, pot_old, tol=1e-5)