[gmx-users] Set the environment variables of "FFTW3_INCLUDE_DIR" and "FFTW3_LIBRARIES"

[Justin Lemkul]

On 3/3/14, 5:26 AM, Hassan Aaryapour wrote:
> Dear Gmx-user;
> I want to install double precision gromacs 4.5.3 and FFTW 3.3.2 in my
> home directory.
> first, according to the FFTW installation instructions I installed and
> introduced it to bash shell it as the following order:
>
> $tar -xzvf fftw-3.3.2.tar.gz
> $./configure --enable-threads --prefix=/home/WeNMR/ProgramFiles/fftw
> $make
> $make install
>
> export CPPFLAGS=-I/home/WeNMR/ProgramFiles/fftw/include
> export LDFLAGS=-L/home/WeNMR/ProgramFiles/fftw/lib
>
> but it isn't found automatically by cmake when I want to install gromacs.
> and this error was appeared:
>
>   CMake Error at
> /usr/local/share/cmake-2.8/Modules/FindPackageHandleStandardArgs.cmake:108
> (message):
>     Could not find FFTW3.  Provide the fftw3 install directory in the
>     FFTW3_ROOT_DIR environment variable.  (missing: FFTW3_LIBRARIES
>     FFTW3_INCLUDE_DIR)
>   Call Stack (most recent call first):
>     /usr/local/share/cmake-2.8/Modules/FindPackageHandleStandardArgs.cmake:315
> (_FPHSA_FAILURE_MESSAGE)
>     cmake/FindFFTW3.cmake:31 (find_package_handle_standard_args)
>     CMakeLists.txt:636 (find_package)
>
>
> How can I set the environment variables for "FFTW3_INCLUDE_DIR" and
> "FFTW3_LIBRARIES"?

Those are CMake command-line options.  See the full installation instructions 
online, specifically 
http://www.gromacs.org/Documentation/Installation_Instructions#4.4._Helping_CMake_find_the_right_libraries.2fheaders.2fprograms

Is there any reason you are installing outdated versions of Gromacs and FFTW?

-Justin

> can I add my FFTW installed path to "CMakeLists.txt" file in the
> related section in below? how?
>
> if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
> #    MESSAGE(STATUS "Using external FFT library - fftw3")
>      if(GMX_DOUBLE)
>          find_package(FFTW3 REQUIRED)
> 		include_directories(${FFTW3_INCLUDE_DIR})
>          set(FFT_LIBRARIES ${FFTW3_LIBRARIES})
>          set(PKG_FFT "fftw3")
>      else(GMX_DOUBLE)
>          find_package(FFTW3F REQUIRED)
>          include_directories(${FFTW3F_INCLUDE_DIR})
>          set(FFT_LIBRARIES ${FFTW3F_LIBRARIES})
>          set(PKG_FFT "fftw3f")
>      endif(GMX_DOUBLE)
>
>
> Thank you in advance
> Hassan
>

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

==================================================