[gmx-users] Problem compiling Gromacs 4.6 on BlueGene/Q
jernej.zidar at gmail.com
Thu Jun 13 10:13:46 CEST 2013
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:
make && make install
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 single-precision
GROMACS or libfftw3 for double-precision GROMACS). Either choose the right
precision, choose another FFT(W) library, enable the advanced option to let
GROMACS build FFTW 3 for you, or use the really slow GROMACS built-in
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
Problem 1: no shared objects are generated during the make phase of FFTW.
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 compiled Cmake myself using GNU compilers. Could this be the problem?
Thanks in advance,
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