On Sun, 11 Oct 2020 at 07.14, Andrea Gavana <andrea.gav...@gmail.com> wrote:
> Hi, > > On Sun, 11 Oct 2020 at 00.27, Hongyi Zhao <hongyi.z...@gmail.com> wrote: > >> On Sun, Oct 11, 2020 at 1:48 AM Robert Kern <robert.k...@gmail.com> >> wrote: >> > >> > You don't need to use vectorize() on fermi(). fermi() will work just >> fine on arrays and should be much faster. >> >> Yes, it really does the trick. See the following for the benchmark >> based on your suggestion: >> >> $ time python mu.py >> [-10.999 -10.999 -10.999 ... 20. 20. 20. ] [4.973e-84 >> 4.973e-84 4.973e-84 ... 4.973e-84 4.973e-84 4.973e-84] >> >> real 0m41.056s >> user 0m43.970s >> sys 0m3.813s >> >> >> But are there any ways to further improve/increase efficiency? > > > > I believe it will get a bit better if you don’t column_stack an array 6000 > times - maybe pre-allocate your output first? > > Andrea. > I’m sorry, scratch that: I’ve seen a ghost white space in front of your column_stack call and made me think you were stacking your results very many times, which is not the case. > > >> >> Regards, >> HY >> >> > >> > On Sat, Oct 10, 2020, 8:23 AM Hongyi Zhao <hongyi.z...@gmail.com> >> wrote: >> >> >> >> Hi, >> >> >> >> My environment is Ubuntu 20.04 and python 3.8.3 managed by pyenv. I >> >> try to run the script >> >> < >> https://notebook.rcc.uchicago.edu/files/acs.chemmater.9b05047/Data/bulk/dft/mu.py >> >, >> >> but it will keep running and never end. When I use 'Ctrl + c' to >> >> terminate it, it will give the following output: >> >> >> >> $ python mu.py >> >> [-10.999 -10.999 -10.999 ... 20. 20. 20. ] [4.973e-84 >> >> 4.973e-84 4.973e-84 ... 4.973e-84 4.973e-84 4.973e-84] >> >> >> >> I have to terminate it and obtained the following information: >> >> >> >> ^CTraceback (most recent call last): >> >> File "mu.py", line 38, in <module> >> >> integrand=DOS*fermi_array(energy,mu,kT) >> >> File >> "/home/werner/.pyenv/versions/datasci/lib/python3.8/site-packages/numpy/lib/function_base.py", >> >> line 2108, in __call__ >> >> return self._vectorize_call(func=func, args=vargs) >> >> File >> "/home/werner/.pyenv/versions/datasci/lib/python3.8/site-packages/numpy/lib/function_base.py", >> >> line 2192, in _vectorize_call >> >> outputs = ufunc(*inputs) >> >> File "mu.py", line 8, in fermi >> >> return 1./(exp((E-mu)/kT)+1) >> >> KeyboardInterrupt >> >> >> >> >> >> Any helps and hints for this problem will be highly appreciated? >> >> >> >> Regards, >> >> -- >> >> Hongyi Zhao <hongyi.z...@gmail.com> >> >> _______________________________________________ >> >> NumPy-Discussion mailing list >> >> NumPy-Discussion@python.org >> >> https://mail.python.org/mailman/listinfo/numpy-discussion >> > >> > _______________________________________________ >> > NumPy-Discussion mailing list >> > NumPy-Discussion@python.org >> > https://mail.python.org/mailman/listinfo/numpy-discussion >> >> >> >> -- >> Hongyi Zhao <hongyi.z...@gmail.com> >> _______________________________________________ >> NumPy-Discussion mailing list >> NumPy-Discussion@python.org >> https://mail.python.org/mailman/listinfo/numpy-discussion >> >
_______________________________________________ NumPy-Discussion mailing list NumPy-Discussion@python.org https://mail.python.org/mailman/listinfo/numpy-discussion
