[gmx-users] Installing gromacs 4.6.6 with gsl 1.16

B P 4gromacs at gmail.com
Mon Sep 1 09:26:49 CEST 2014


Dear Gromacs users,
am trying to install gromacs 4.6.6 with GSL.

I have installed fftw3 and GSL in separate directories on Desktop and
linked them to Gromacs in the follwing command.

/home/user1/Desktop/cmake-2.8.12.2-Linux-i386/bin/ccmake ../ -DGMX_MPI=ON
-DGMX_SIMD=SSE2 -DGMX_DOUBLE=ON
-DCMAKE_INSTALL_PREFIX=/home/user1/Desktop/newgro/ -DBUILD_SHARED_LIBS=ON
-DGMX_FFT_LIBRARY=FFTW3 -DFFTW_LIBRARIES="/home/user1/Desktop/fftw/"
-DFFTW_INCLUDE="/home/user1/Desktop/fftw/" -DGMX_GSL=ON


I have set  the path to GSL libary and include paths in the options given
by ccmake toggle.

Gromacs gets configured with many warnings displaying following error
message.

-- Configuring done
WARNING: Target "template" requests linking to directory
"/home/user1/Desktop/fftw".  Targets may link only to libraries.  CMake is
dropping the item.
WARNING: Target "gmx" requests linking to directory
"/home/user1/Desktop/fftw".  Targets may link only to libraries.  CMake is
dropping the item.
WARNING: Target "gmx" requests linking to directory
"/home/user1/Desktop/fftw".  Targets may link only to libraries.  CMake is
dropping the item.
WARNING: Target "md" requests linking to directory
"/home/user1/Desktop/fftw".  Targets may link only to libraries.  CMake is
dropping the item.
WARNING: Target "g_luck" requests linking to directory
"/home/user1/Desktop/fftw".  Targets may link only to libraries.  CMake is
dropping the item.
WARNING: Target "gmxpreprocess" requests linking to directory
"/home/user1/Desktop/fftw".  Targets may link only to libraries.  CMake is
dropping the item.
WARNING: Target "md" requests linking to directory
"/home/user1/Desktop/fftw".  Targets may link only to libraries.  CMake is
dropping the item.
WARNING: Target "gmxpreprocess" requests linking to directory
"/home/user1/Desktop/fftw".  Targets may link only to libraries.  CMake is
dropping the item.
WARNING: Target "g_protonate" requests linking to directory
"/home/user1/Desktop/fftw".  Targets may link only to libraries.  CMake is
dropping the item.
.
.
.
.
.


I issued make command. It started compiling and stopped displaying
following error.

Linking C executable template
cd /home/user1/Desktop/newgro/gromacs-4.6.6/build/share/template &&
/home/user1/Desktop/cmake-2.8.12.2-Linux-i386/bin/cmake -E
cmake_link_script CMakeFiles/template.dir/link.txt --verbose=1
/usr/bin/cc  -msse2    -Wextra -Wno-missing-field-initializers
-Wno-sign-compare -Wall -Wno-unused -Wunused-value   -fomit-frame-pointer
-funroll-all-loops  -O3 -DNDEBUG    -Wl,--export-dynamic
CMakeFiles/template.dir/template.c.o  -o template -rdynamic
../../src/gmxlib/libgmx_mpi_d.so.8 /usr/local/lib/libmpi.so -ldl -lm -lrt
-lnsl -lutil -ldl -lm -lrt -lnsl -lutil -ldl -lm -lpthread -fopenmp
-Wl,-rpath,/home/user1/Desktop/newgro/gromacs-4.6.6/build/src/gmxlib:/usr/local/lib

../../src/gmxlib/libgmx_mpi_d.so.8: undefined reference to `fftw_version'
collect2: ld returned 1 exit status
make[2]: *** [share/template/template] Error 1
make[2]: Leaving directory `/home/user1/Desktop/newgro/gromacs-4.6.6/build'
make[1]: *** [share/template/CMakeFiles/template.dir/all] Error 2
make[1]: Leaving directory `/home/user1/Desktop/newgro/gromacs-4.6.6/build'
make: *** [all] Error 2


Where could be the possible error?

PS. FFTW3 installed without any error. I have chosen to install all the
files in the same directory. So, the include and lib files are present in
the fftw folder on Desktop.


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