[gmx-users] Error while compiling gromacs-4.5.4

[Mark Abraham]

On 4/28/2011 2:52 PM, vivek sharma wrote:
> Hi there,
> I am trying to install gromacs-4.5.4 on my local machine with FC, I 
> tried following set of commands:
>
> -----------------------------to install FFTW at location 
> root/Desktop/Vivek/calcitonin/FFTW
> ./configure --prefix=/root/Desktop/Vivek/calcitonin/FFTW 
> --enable-long-double

Why enable long double?

> make
> make install
> --------------------
> export LDFLAGS=-L/root/Desktop/Vivek/calcitonin/FFTW/lib
> export CPPFLAGS=-I/root/Desktop/Vivek/calcitonin/FFTW/include
> -------------------to install gromacs at location 
> /root/Desktop/Vivek/calcitonin/GROMACS-4.5.4
> ./configure --prefix=/root/Desktop/Vivek/calcitonin/GROMACS-4.5.4/
> make
> make install
> --------------------------------
>
> and end up with following error
> ------------------------
> /usr/bin/ld: /usr/local/lib/libfftw3f.a(plan-dft-c2r-3d.o): relocation 
> R_X86_64_32 against `a local symbol' can not be used when making a 
> shared object; recompile with -fPIC
> /usr/local/lib/libfftw3f.a: could not read symbols: Bad value
> collect2: ld returned 1 exit status
> make[2]: *** [libmd.la <http://libmd.la>] Error 1
> make[2]: Leaving directory 
> `/root/Desktop/Vivek/calcitonin/gromacs-4.5.4/src/mdlib'
> make[1]: *** [install-recursive] Error 1
> make[1]: Leaving directory 
> `/root/Desktop/Vivek/calcitonin/gromacs-4.5.4/src'
> make: *** [install-recursive] Error 1
> -----------------------------------------
>
> Does anybody have any idea regarding this error. Any insight and 
> suggestion are appreciated.

Notice that you are picking up FFTW from /usr/local/lib, because your 
intended FFTW is not configured correctly for use with GROMACS. That 
FFTW is unsuitable for another reason. See 
http://www.gromacs.org/Downloads/Installation_Instructions, in 
particular for how to deal with the "recompile with -fPIC" issue.

Mark



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