[gmx-users] Link to Intel MKL (fftw) via cmake options

Mirco Wahab mirco.wahab at chemie.tu-freiberg.de
Tue Oct 18 19:57:10 CEST 2011

On 17.10.2011 05:18, Mark Abraham wrote:
> On 17/10/2011 7:04 AM, Mirco Wahab wrote:
>> On 10/16/2011 2:25 PM, Mark Abraham wrote:
>>> On 15/10/2011 9:02 PM, Mirco Wahab wrote:
>>>> On 10/15/2011 1:15 AM, Mark Abraham wrote:
>>>>> I use
>>>>> ...
>>>> ...
>>> ...
>> OK, I can understand that. But if the options (-mtune ***, -msse2)
>> are not longer available with the actual free Intel Compiler suites,
>> shouldn't the cmake definitions be adapted to this fact in order
>> to avoid loads of compiler warnings?
> If someone can identify a way to detect old and new, free and non-free compiler suites then we might consider it. Reality is that GROMACS spends a heavy majority of its time in loops written mostly in assembly code (using SSE or SSE2 if applicable), or in
> the FFT library. Compiler performance makes a negligible contribution to performance of the rest, so it is really not worth while maintaining complex compiler tweaks.


>> I'll attach the error messages err.msg, 5.9 KB).
>> - cmake version 2.8.3
>> - gcc 4.5.1 x64 (Linux) (20101208)
> With cmake 2.8.2 and icc 12.1.0 20110811 using the aforementioned flags, I get smooth installation of the git version of 4.5.5. Moreover, I don't even get
> .../build/src/gmxlib/CMakeFiles/CMakeRelink.dir
> being created. So I think there is something idiosyncratic about your tool chain that is at the root of this.

I replicated the error on another machine and already answered this
as a response to Szilárd. I really don't know what the reason is, maybe
I'm doing something really wrong. The only ray of hope: w/autoconf,
everything works fine, even giving one the subjective impression of
'closely controlling' the build process ;-)

Thanks & regards


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