[Numpy-discussion] The mu.py script will keep running and never end.

[Hongyi Zhao]

On Sun, Oct 11, 2020 at 1:48 AM Robert Kern <robert.kern at 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?

Regards,
HY

>
> On Sat, Oct 10, 2020, 8:23 AM Hongyi Zhao <hongyi.zhao at 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.zhao at gmail.com>
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-- 
Hongyi Zhao <hongyi.zhao at gmail.com>