[gmx-users] Cannot link to SIMD version when installing GMX4.6.6 on BG/P

Mark Abraham mark.j.abraham at gmail.com
Wed Jul 23 22:33:35 CEST 2014


Sorry, that's a bug in the build system. You can comment out that error
message in CMakeLists.txt and everything will work fine. atan2f4 is
required only when building the BG/Q SIMD kernels, which cannot take place
on BG/P.


On Tue, Jul 8, 2014 at 9:49 PM, Xingcheng Lin <linxingcheng50311 at gmail.com>

> Hi,
> I have some problem installing GMX4.6.6 on BG/P, the error is as follows:
> -- Looking for atan2f4 in mass_simd
> -- Looking for atan2f4 in mass_simd - not found
> CMake Error at CMakeLists.txt:1082 (message):
>   Could not link to the SIMD version of the IBM MASS library.  Please
> adjust
>   your CMAKE_PREFIX_PATH to contain it
> The CMAKE_PREFIX_PATH I used is the prefix for fftw, as suggested from
> http://www.gromacs.org/Documentation/Installation_Instructions#bluegenep
> The website also suggests: "There is currently no SIMD support on this
> platform and no plans to add it. The default plain C kernels will work."
> It seems I should not include SIMD when compiling, but I am not pretty sure
> how to do that, -DGMX_SIMD=NONE doesn't help.
> Anyone knows how to do that?
> --
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