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

Mirco Wahab wahab-mail at gmx.de
Sun Oct 16 22:04:33 CEST 2011

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
>>> ...
>> ...
>> //Flags used by the compiler during all build types
>> CMAKE_CXX_FLAGS:STRING=' -msse2 -ip -funroll-all-loops -std=gnu99 '
>> //Flags used by the compiler during release builds.
>> CMAKE_CXX_FLAGS_RELEASE:STRING=-mtune=itanium2 -mtune=core2 -O3 -DNDEBUG
>> //Flags used by the compiler during all build types
>> CMAKE_C_FLAGS:STRING=' -msse2 -ip -funroll-all-loops -std=gnu99 '
>> //Flags used by the compiler during release builds.
>> CMAKE_C_FLAGS_RELEASE:STRING=-mtune=itanium2 -mtune=core2 -O3 -DNDEBUG
>> ...
>> These are obviously the wrong flags for the detected architecture,
>> sse2 is no longer available and so are the the mtune architectures.
>> The correct options for the actual compiler for Intel64 would read:
>> CMAKE_CXX_FLAGS:STRING=' -msse3 -ip -funroll-all-loops -std=gnu99 '
>> with some option-warnings but without error.
> Sure. GROMACS will not benefit noticeably from the SSE3 instruction set,
> so we don't bother looking for it.

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?

>> But the install is broken. On `make install-mdrun`, the scripts would
>> remove any library from "src/gmxlib/CMakeFiles/CMakeRelink.dir"
>> and bail out with the error below. Even if you copy the libraries
>> by hand to CMakeRelink.dir/, the'll get removed by make install-mdrun
>> before trying to link with them.
>> ...
> That looks very weird. What cmake version? What does make install-mdrun
> VERBOSE=1 say?

I'll attach the error messages err.msg, 5.9 KB).
  - cmake version 2.8.3
  - gcc 4.5.1 x64 (Linux) (20101208)

Thanks & regards



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