[gmx-users] Compile-time errors with MKL

Mark Abraham Mark.Abraham at anu.edu.au
Wed Jul 14 07:27:54 CEST 2010

On 14/07/2010 12:34 PM, Elton Carvalho wrote:
> On Tue, Jul 13, 2010 at 10:52 PM, Mark Abraham<Mark.Abraham at anu.edu.au>  wrote:
>> On 13/07/2010 11:28 PM, Elton Carvalho wrote:
>>> Because using "-lmkl" returns an error like "-lmkl not found", so, to
>>> remove "-lmkl" from the configure I need to edit the line. That is
>>> what earlier posts in this list (which the FAQ points to) recommends.
>> I would object to the form of that solution too.
> I understand that editinf ./configre by hand isn't the best way of doing this.
> What I mean is that the ./configure file, as shipped, contains an
> obsolete argument, namely "-lmkl", which causes compilation faliures
> because there is no libmkl.* file in ${MKL}/lib/em64t.
> So, I get this error:
> ld: cannot find -lmkl
> In fact, Intel's documentation never mention -lmkl, but
> -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core, for example.
> Should I file a bug?

It's an unfortunate fact of life that linking to MKL is awkward, because 
of the multiplicity of configurations and versions that exist. The 
GROMACS git version has some more intelligence in this department. I'd 
only file a bug if you get the same problem with it (see webpage for 
instructurions for getting the git version and building it). Also, the 
GROMACS developers won't care all that much, because FFTW runs on 
everything and is almost indistinguishable in terms of performance, so 
putting significant effort into making MKL work nicely isn't very valuable.


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