> Perri put in MKL's FFT for the CPU based hybrid precision model
> but I don't think that was added for double precision in the trunk - Perri?
Yes that is correct. No updates were made to the src files. Also, if configure detects MKL_HOME in the environment and the intel compiler is being used the FFTW_FFT execution path is followed as opposed to PUBFFT.
Regards,
Perri
On Oct 14, 2014, at 12:34 AM, Ross Walker <ross.rosswalker.co.uk> wrote:
>> On Mon, Oct 13, 2014, T Luchko (Lists) wrote:
>>>
>>>
>>> -nofftw3 is there because fftw3 requires a minimum of GNU 4.3 and Intel
>>> 9. It used to be that the minimum compiler version we supported was GNU
>>> 4.1.2. Iąd be happy to get rid of this restriction.
>>
>> I think we should assume compilers able to handle fftw3. I also note that
>> pmemd uses -DPUBFFT even though fftw3 has been configured and is
>> available,
>> say with gnu compilers chosen. Does anyone know why this is?
>
> I think this is mostly historical. If memory serves me correctly pmemd had
> the option between PUBFFT and fftw v2. Although PUBFFT was generally
> preferred since Bob's modifications to it made it actually faster than
> FFTW for AMBER type workloads. I don't think anyone has taken the time to
> update the interface to FFTW v3 which is why it sticks with PUBFFT - I
> think... Perri put in MKL's FFT for the CPU based hybrid precision model
> but I don't think that was added for double precision in the trunk - Perri?
>
> If someone would like to volunteer to update PMEMD to support FFTW 3 and
> test it (including performance) it would be much appreciated.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> ---------------------------------------------------------
> | Associate Research Professor |
> | San Diego Supercomputer Center |
> | Adjunct Associate Professor |
> | Dept. of Chemistry and Biochemistry |
> | University of California San Diego |
> | NVIDIA Fellow |
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> ---------------------------------------------------------
>
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Received on Tue Oct 14 2014 - 08:30:03 PDT
