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小木虫: 金币+0.5, 给个红包，谢谢回帖
export MPICCDIR=/home/dzy_gros/lammpi/bin
export CXX=mpic++
export CC=mpicc
export FFTW_LOCATION=/home/dzy_gros/fftw
tar -zxvf gromacs-5.0.3.tar.gz
mkdir /home/dzy_gros/gromacs
cd /home/dzy_gros/gromacs
cmake ../gromacs-5.0.3/ \-DFFTW_INCLUDE_DIR=$FFTW_LOCATION/include \-DFFTW_LIBRARIES=$FFTW_LOCATION/lib/libfftw3f.a \-DCMAKE_INSTALL_PREFIX=$(pwd) \-DGMX_X11=OFF \-DCMAKE_CXX_COMPILER=$MPICCDIR/mpic++ \-DCMAKE_C_COMPILER=$MPICCDIR/mpicc \-DGMX_MPI=ON \-DGMX_PREFER_STATIC_LIBS=ON
make
make install
这样编译，报错：
Could not find fftw3f library named libfftw3f, please specify its location in CMAKE_PREFIX_PATH or FFTWF_LIBRARY by hand (e.g. -DFFTWF_LIBRARY='/path/to/libfftw3f.so')
CMake Error at cmake/gmxManageFFTLibraries.cmake:76 (MESSAGE):
Cannot find FFTW 3 (with correct precision - libfftw3f for mixed-precision
GROMACS or libfftw3 for double-precision GROMACS). Either choose the right
precision, choose another FFT(W) library (-DGMX_FFT_LIBRARY), enable the
advanced option to let GROMACS build FFTW 3 for you
(-GMX_BUILD_OWN_FFTW=ON), or use the really slow GROMACS built-in fftpack
library (-DGMX_FFT_LIBRARY=fftpack).
Call Stack (most recent call first):
CMakeLists.txt:738 (include)
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