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

Jernej Zidar jernej.zidar at gmail.com
Fri Jun 14 04:41:48 CEST 2013

>> 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

  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
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

Thank you!


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