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)