[gmx-developers] fftw3 problems Installing gromacs 4.6-beta2

[Massimo Marchi]

Hi,
I am trying to install gromacs 4.6-beta2 on a high performance cluster. I
get stuck in the cmake configuration stage with an error from
FindFFTW.cmake, with the following error:

bash-4.1$ CMAKE_PREFIX_PATH=/usr/local cmake ../gromacs-4.6-beta2
-DGMX_GPU=OFF -DGMX_MPI=ON
-DGMX_INSTALL_PREFIX=/ccc/work/cont003/dsv/marchi/gmx-4.6
-DGMX_PREFER_STATIC_LIBS=OFF
-- Enabling native GPU acceleration
CMake Warning at cmake/gmxManageMPI.cmake:100 (MESSAGE):
  CMake found OpenMPI version 1.1.16 on your system.  There are known
  problems with GROMACS and OpenMPI version < 1.4.1.  Please consider
  updating your OpenMPI if your MPI wrapper compilers are using the above
  OpenMPI version.
Call Stack (most recent call first):
  CMakeLists.txt:377 (include)


CMake Error at cmake/FindFFTW.cmake:105 (message):
  Could not find fftwf_plan_r2r_1d in
  /ccc/products2/fftw3-3.3.1/BullEL_6__x86_64/lib/libfftw3f.so.3, take a
look
  at the error message in
 
/ccc/cont003/home/dsv/marchi/cccwork/gmx-4.6/build/CMakeFiles/CMakeError.log
  to find out what went wrong.  If you are using a static lib (.a) make sure
  you have specified all dependencies of fftw3f in FFTWF_LIBRARY by hand
  (e.g.  -DFFTWF_LIBRARY='/path/to/libfftw3f.so;/path/to/libm.so') !
Call Stack (most recent call first):
  CMakeLists.txt:951 (find_package)


-- Configuring incomplete, errors occurred!


Actually, the fftw library on the cluster works fine and I verified that it
contains the fftwf_plan_r2r_1d function. I tried to use the -DFFTWF_LIBRARY
flag with no effect. I use cmake version 2.8.9.  Any ideas?

Thanks in advance!
Massimo MARCHI




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