[gmx-users] Problem compiling Gromacs 4.6 on BlueGene/Q
mark.j.abraham at gmail.com
Thu Jun 13 11:00:31 CEST 2013
On Thu, Jun 13, 2013 at 10:13 AM, Jernej Zidar <jernej.zidar at gmail.com>wrote:
> I'm trying to compile Gromacs 4.6 on a BlueGene cluster but I've
> stumbled upon something that looks like a bug.
> Here's how I'm trying:
> 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
> 2. Compile Gromacs 4.6 using instructions from Gromacs' page:
> cmake .. -DCMAKE_TOOLCHAIN_FILE=BlueGeneQ-static-XL-C \
> The cmake process completes without any error but make fails stating:
> Could not find fftw3f library named libfftw3f, please specify its
> location in CMAKE_PREFIX_PATH or FFTWF_LIBRARY by hand (e.g.
> CMake Error at CMakeLists.txt:922 (MESSAGE):
> Cannot find FFTW 3 (with correct precision - libfftw3f for
> GROMACS or libfftw3 for double-precision GROMACS). Either choose the
> precision, choose another FFT(W) library, enable the advanced option to
> GROMACS build FFTW 3 for you, or use the really slow GROMACS built-in
> fftpack library.
> CMake Error: The following variables are used in this project, but
> they are set to NOTFOUND.
> Please set them or make sure they are set and tested correctly in the
> CMake files:
> FFTWF_INCLUDE_DIR (ADVANCED)
> Problem 1: no shared objects are generated during the make phase of FFTW.
You probably want a static FFTW - the suggested solution is generic, though.
Problem 2: even when setting the paths as instructed, the make fails
> with the same error. Looks like cmake is unable to "read" the path in
I'd say it's more likely the single-precision libfftw3f.a file is not
there, so it can't be read :-)
> I compiled Cmake myself using GNU compilers. Could this be the problem?
> Thanks in advance,
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