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

[Hassan Aaryapour]

Dear Justin
Thank you for your assistance, I run most of my MD simulations on the
WeNMR server, which have double precision gromacs ver 4.5.3.
Thanks again
hassan



On 3/3/14, Justin Lemkul <jalemkul at vt.edu> wrote:
>
>
> 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 Is there any reason you are installing outdated versions of Gromacs and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
>
> ==================================================
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