[gmx-users] question about fftw3 in gromacs 4.6 installation

Albert mailmd2011 at gmail.com
Mon Jan 21 09:44:26 CET 2013


  I am compiling the latest gromacs 4.6 with command:

cmake .. -DGMX_MPI=ON -DCMAKE_CXX_COMPILER=/soft/openmpi-1.4.3/bin/mpiCC 

and I get get the following messages. It seems that it doesn't take my 
own compiled FFTW  but it used the system FFTW:

--   found fftw3f, version 3.1.2
-- Looking for fftwf_plan_r2r_1d in /usr/lib64/libfftw3f.so
-- Looking for fftwf_plan_r2r_1d in /usr/lib64/libfftw3f.so - found
-- Looking for fftwf_have_simd_avx in /usr/lib64/libfftw3f.so
-- Looking for fftwf_have_simd_avx in /usr/lib64/libfftw3f.so - not found
-- Looking for fftwf_have_simd_sse2 in /usr/lib64/libfftw3f.so
-- Looking for fftwf_have_simd_sse2 in /usr/lib64/libfftw3f.so - found
-- Looking for sgemm_
-- Looking for sgemm_ - found
-- Looking for cheev_
-- Looking for cheev_ - found
-- Checking for dlopen
-- Performing Test HAVE_DLOPEN
-- Performing Test HAVE_DLOPEN - Success
-- Checking for dlopen - found
-- Configuring done
-- Generating done
CMake Warning:
   Manually-specified variables were not used by the project:


What's more, I compiled fftw3 with options:
./configure --enable-sse --enable-float --with-pic 
--prefix=/soft/fftw-3.3.3 --enable-single --enable-static --enable-mpi

And I don't find libfftw3f.so in my installation directory:

ls /soft/fftw-3.3.3/lib
libfftw3f.a  libfftw3f.la  libfftw3f_mpi.a  libfftw3f_mpi.la pkgconfig

thank you very much

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