Re: [AMBER] AmberTools19/AMBER18 - FFTW3 and MKL compiling issues

From: David Case <>
Date: Thu, 15 Aug 2019 01:12:48 +0000

On Tue, Aug 13, 2019, viktor drobot wrote:

>Hello, dear AMBER users and developers! I'm trying to compile
>AmberTools19/AMBER18 on our local cluster. I use gcc 4.8.5 compilers and
>explicitly set MKL_HOME environment variable for static linking MKL

I don't have a definitive answer, but I think that with the released code,
MKL is only really useful with Intel compilers. There have been attempts by
developers to use MKL with gnu compilers, but I don't think those have made
it into the released code base yet.

A question: why do you want to do this? Generally, the benefits of MKL
(vs. just using the standard FFTW builds) are modest to non-existent.
That said, there might be special cases where MKL would help enough to be
worthwhile. So I'm wondering if you have identified a particular need for
MKL or not.


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Received on Wed Aug 14 2019 - 18:30:03 PDT
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