[gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64)

Mark Abraham mark.j.abraham at gmail.com
Thu Jul 25 15:43:10 CEST 2013

On Thu, Jul 25, 2013 at 2:55 PM, Mirco Wahab
<mirco.wahab at chemie.tu-freiberg.de> wrote:
> On 25.07.2013 12:28, Mark Abraham wrote:
>> What doesn't work about the install guide instructions: 'Using MKL
>> with icc 11 or higher is very simple. Set up your compiler environment
>> correctly, perhaps with a command like source /path/to/compilervars.sh
>> intel64 (or consult your local documentation). Then set
>> -DGMX_FFT_LIBRARY=mkl when you run CMake.'
> Wow! I just checked this - and, what a nice surprise, it works.

Great, glad the new feature is useful :-)

> Since when don't you have to specify any mkl library in order
> to get the correct linking?

See http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_4.6.x



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