python - Numpy vs Cython speed

Question

I have an analysis code that does some heavy numerical operations using numpy. Just for curiosity, tried to compile it with cython with little changes and then I rewrote it using loops for the numpy part.

To my surprise, the code based on loops was much faster (8x). I cannot post the complete code, but I put together a very simple unrelated computation that shows similar behavior (albeit the timing difference is not so big):

Version 1 (without cython)

import numpy as np

def _process(array):

    rows = array.shape[0]
    cols = array.shape[1]

    out = np.zeros((rows, cols))

    for row in range(0, rows):
        out[row, :] = np.sum(array - array[row, :], axis=0)

    return out

def main():
    data = np.load('data.npy')
    out = _process(data)
    np.save('vianumpy.npy', out)

Version 2 (building a module with cython)

import cython
cimport cython

import numpy as np
cimport numpy as np

DTYPE = np.float64
ctypedef np.float64_t DTYPE_t

@cython.boundscheck(False)
@cython.wraparound(False)
@cython.nonecheck(False)
cdef _process(np.ndarray[DTYPE_t, ndim=2] array):

    cdef unsigned int rows = array.shape[0]
    cdef unsigned int cols = array.shape[1]
    cdef unsigned int row
    cdef np.ndarray[DTYPE_t, ndim=2] out = np.zeros((rows, cols))

    for row in range(0, rows):
        out[row, :] = np.sum(array - array[row, :], axis=0)

    return out

def main():
    cdef np.ndarray[DTYPE_t, ndim=2] data
    cdef np.ndarray[DTYPE_t, ndim=2] out
    data = np.load('data.npy')
    out = _process(data)
    np.save('viacynpy.npy', out)

Version 3 (building a module with cython)

import cython
cimport cython

import numpy as np
cimport numpy as np

DTYPE = np.float64
ctypedef np.float64_t DTYPE_t

@cython.boundscheck(False)
@cython.wraparound(False)
@cython.nonecheck(False)
cdef _process(np.ndarray[DTYPE_t, ndim=2] array):

    cdef unsigned int rows = array.shape[0]
    cdef unsigned int cols = array.shape[1]
    cdef unsigned int row
    cdef np.ndarray[DTYPE_t, ndim=2] out = np.zeros((rows, cols))

    for row in range(0, rows):
        for col in range(0, cols):
            for row2 in range(0, rows):
                out[row, col] += array[row2, col] - array[row, col]

    return out

def main():
    cdef np.ndarray[DTYPE_t, ndim=2] data
    cdef np.ndarray[DTYPE_t, ndim=2] out
    data = np.load('data.npy')
    out = _process(data)
    np.save('vialoop.npy', out)

With a 10000x10 matrix saved in data.npy, the times are:

$ python -m timeit -c "from version1 import main;main()"
10 loops, best of 3: 4.56 sec per loop

$ python -m timeit -c "from version2 import main;main()"
10 loops, best of 3: 4.57 sec per loop

$ python -m timeit -c "from version3 import main;main()"
10 loops, best of 3: 2.96 sec per loop

Is this expected or is there an optimization that I am missing? The fact that version 1 and 2 gives the same result is somehow expected, but why version 3 is faster?

Ps.- This is NOT the calculation that I need to make, just a simple example that shows the same thing.

Answer 1

With slight modification, version 3 becomes twice as fast:

@cython.boundscheck(False)
@cython.wraparound(False)
@cython.nonecheck(False)
def process2(np.ndarray[DTYPE_t, ndim=2] array):

    cdef unsigned int rows = array.shape[0]
    cdef unsigned int cols = array.shape[1]
    cdef unsigned int row, col, row2
    cdef np.ndarray[DTYPE_t, ndim=2] out = np.empty((rows, cols))

    for row in range(rows):
        for row2 in range(rows):
            for col in range(cols):
                out[row, col] += array[row2, col] - array[row, col]

    return out

The bottleneck in your calculation is memory access. Your input array is C ordered, which means that moving along the last axis makes the smallest jump in memory. Therefore your inner loop should be along axis 1, not axis 0. Making this change cuts the run time in half.

If you need to use this function on small input arrays then you can reduce the overhead by using np.empty instead of np.ones. To reduce the overhead further use PyArray_EMPTY from the numpy C API.

If you use this function on very large input arrays (2**31) then the integers used for indexing (and in the range function) will overflow. To be safe use:

cdef Py_ssize_t rows = array.shape[0]
cdef Py_ssize_t cols = array.shape[1]
cdef Py_ssize_t row, col, row2

instead of

cdef unsigned int rows = array.shape[0]
cdef unsigned int cols = array.shape[1]
cdef unsigned int row, col, row2

Timing:

In [2]: a = np.random.rand(10000, 10)
In [3]: timeit process(a)
1 loops, best of 3: 3.53 s per loop
In [4]: timeit process2(a)
1 loops, best of 3: 1.84 s per loop

where process is your version 3.