[gmx-users] gromacs build options

[Mahmood Naderan]

Sorry, but I got confused. I tried to follow the correct options to specify
the location of libraries, bu failed...


mahmood at cluster:build$ cmake ..
-DCMAKE_C_COMPILER=/share/apps/computer/openmpi-2.0.1/bin/mpicc
-DCMAKE_CXX_COMPILER=/share/apps/computer/openmpi-2.0.1/bin/mpic++
-DCMAKE_PREFIX_PATH=/share/apps/chemistry/gromacs-5.1:/share/apps/computer/fftw-3.3.5
-DFFTWF_LIBRARY=/share/apps/computer/fftw-3.3.5/lib
-DFFTWF_INCLUDE_DIR=/share/apps/computer/fftw-3.3.5/include
-DBUILD_SHARED_LIBS=off -DGMX_BUILD_MDRUN_ONLY=on
...
-- checking for module 'fftw3f'
--   package 'fftw3f' not found
-- pkg-config could not detect fftw3f, trying generic detection
-- Looking for fftwf_plan_r2r_1d in /share/apps/computer/fftw-3.3.5/lib
WARNING: Target "cmTryCompileExec1705831031" requests linking to directory
"/share/apps/computer/fftw-3.3.5/lib".  Targets may link only to
libraries.  CMake is dropping the item.
-- Looking for fftwf_plan_r2r_1d in /share/apps/computer/fftw-3.3.5/lib -
not found
CMake Error at cmake/FindFFTW.cmake:100 (message):
  Could not find fftwf_plan_r2r_1d in /share/apps/computer/fftw-3.3.5/lib,
  take a look at the error message in
  /share/apps/chemistry/gromacs-5.1/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):
  cmake/gmxManageFFTLibraries.cmake:78 (find_package)
  CMakeLists.txt:666 (include)


-- Configuring incomplete, errors occurred!
See also
"/share/apps/chemistry/gromacs-5.1/build/CMakeFiles/CMakeOutput.log".
See also
"/share/apps/chemistry/gromacs-5.1/build/CMakeFiles/CMakeError.log".
You have changed variables that require your cache to be deleted.
Configure will be re-run and you may have to reset some variables.
The following variables have changed:
CMAKE_CXX_COMPILER= /share/apps/computer/openmpi-2.0.1/bin/mpic++

-- Generating done
-- Build files have been written to: /share/apps/chemistry/gromacs-5.1/build





mahmood at cluster:build$ ls /share/apps/computer/fftw-3.3.5/lib
libfftw3.a  libfftw3.la  libfftw3_mpi.a  libfftw3_mpi.la  pkgconfig






Unfortunately, there are no CMakeOutput.log and CMakeError.log in that
folder!
Can you please explain what is going wrong? Why it is saying that
CMAKE_CXX_COMPILER has been changed?


Regards,
Mahmood