[gmx-users] [solved] Problem compiling Gromacs 4.6 on BlueGene/Q

[Jernej Zidar]

>>
>> 1. Compile FFTW-3.3.2:
>> ./configure --prefix=/scratch/home/user/fftw-3.3.2
>> make && make install
>>
>
> This does not compile a single-precision FFTW (per generic GROMACS
> installation instructions).

Hi Mark,
  Thanks for pointing it out. I recompiled FFTW like so:
./configure --prefix=/scratch/home/user/fftw-3.3.2  --enable-float
--enable-threads

  The content of /scratch/home/user/fftw-3.3.2/lib is:
libfftw3f.la, libfftw3f.a, libfftw3f_threads.la, libfftw3f_threads.a

  Compiling Gromacs was a success:
 cmake ../gromacs-4.6.1 -DCMAKE_TOOLCHAIN_FILE=BlueGeneQ-static-XL-C
-DCMAKE_PREFIX_PATH=/scratch/home/user/fftw-3.3.2
make mdrun && make install-mdrun

  Cmake complained about the lack of SIMD instructions so I rebuilt
FFTW by adding "--enable-altivec". Gromacs compiled without any major
complaints.

Thank you!

Jernej