[gmx-users] problem installing gromacs

[Mark Abraham]

st wrote:
> Hi There,
> 
> I have some problems installing gromacs on the linux server. 
> 
> fftw installed with no error, but when I install gromacs,
> I got the following error:
> *****************************************
> /bin/sh ../../libtool --tag=CC   --mode=link cc  -O3 -fomit-frame-pointer -finline-functions -Wall -Wno-unused -funroll-all-loops  -L/home/y1gao/soft/fftw/lib   -o grompp grompp.o libgmxpreprocess_d.la ../mdlib/l
> cc -O3 -fomit-frame-pointer -finline-functions -Wall -Wno-unused -funroll-all-loops -o .libs/grompp grompp.o  -L/home/y1gao/soft/fftw/lib ./.libs/libgmxpreprocess_d.a -L/usr/X11R6/lib ../mdlib/.libs/libmd_d.so /n
> _d.so -lnsl -lfftw3 -lm -lSM -lICE -lX11  -Wl,--rpath -Wl,/home/y1gao/soft/gromacs//lib
> ../mdlib/.libs/libmd_d.so: undefined reference to `__libm_sse2_sincos'
> ../mdlib/.libs/libmd_d.so: undefined reference to `__libm_sse2_log'
> ../mdlib/.libs/libmd_d.so: undefined reference to `_intel_fast_memcpy'
> collect2: ld returned 1 exit status
> make[3]: *** [grompp] Error 1
> make[3]: Leaving directory `/nas/y1gao/installation_files/gromacs-4.0.4/gromacs-4.0.4/src/kernel'
> make[2]: *** [all-recursive] Error 1
> make[2]: Leaving directory `/nas/y1gao/installation_files/gromacs-4.0.4/gromacs-4.0.4/src'
> make[1]: *** [all] Error 2
> make[1]: Leaving directory `/nas/y1gao/installation_files/gromacs-4.0.4/gromacs-4.0.4/src'
> make: *** [all-recursive] Error 1
> *******************************************
> 
> I used the combinations of the following fftw and gromacs:
> fftw 3.2.1; fftw3.2.2
> gromacs 3.3.3; gromacs 4.0.4
> 
> gcc version 3.4.6

Actually it looks to me like you're using an Intel C compiler, not gcc.
Set CC=gcc on the configure line.

Mark

> The command I used are:
> *************************
> To install fftw:
>  $ ./configure --enable-threads --enable-sse2 -prefix /home/y1gao/soft/fftw/lib
>  $ make
> $ make install
> 
> To install gromacs:
> $ ./configure --enable-shared LDFLAGS='-L/home/y1gao/soft/fftw/lib' CPPFLAGS='-I/home/y1gao/soft/fftw/include' --enable-double --prefix=/home/y1gao/soft/gromacs/
> $ make
> $ make install
> ( error comes out here)
> 
> *************************
> 
> Could anyone help me find a way out? Thanks in advance.
> 
> Stone
> 
> 
> 
> ------------------------------------------------------------------------
> 
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