[gmx-users] Compilation error - GROMACS 4.5.1

[Mark Abraham]

----- Original Message -----
From: Shachi Katira <shachi at berkeley.edu>
Date: Tuesday, September 28, 2010 12:56
Subject: [gmx-users] Compilation error - GROMACS 4.5.1
To: gmx-users at gromacs.org

> Hi all,
> 
> I get the following errors when I try to compile the double precision
> version of GROMACS 4.5.1 using:
  > 
> ./configure --prefix=/home/shachi/gromacs --enable-double
> --with-fft=fft3 --without-x

You need "--with-fft=fftw3".

> Errors:
> 
> In file included from nb_kernel400_x86_64_sse2.c:24:
> ../../../../include/gmx_sse2_double.h: In function `gmx_mm_sincos_pd':
>   ../../../../include/gmx_sse2_double.h:457: warning: implicit
> declaration of function `_mm_castsi128_pd'
> ../../../../include/gmx_sse2_double.h:457: error: invalid initializer
> ../../../../include/gmx_sse2_double.h:514: error: incompatible type
>   for argument 1 of `_mm_and_pd'
> ../../../../include/gmx_sse2_double.h:515: error: incompatible type
> for argument 1 of `_mm_andnot_pd'
> ../../../../include/gmx_sse2_double.h:516: error: incompatible type
>   for argument 1 of `_mm_and_pd'
> ../../../../include/gmx_sse2_double.h:517: error: incompatible type
> for argument 1 of `_mm_andnot_pd'
> 
> A similar query was posted two weeks ago
> (http://lists.gromacs.org/pipermail/gmx-users/2010-September/053984.html).
>   I'm having the same problem in spite of using gcc 4.4.4.
> 
> I'm using CentOS 4, gcc 4.4.4 on an AMD Opteron 285 (x86_64). The FFTW
> version I'm using is 3.2.2.
> 
> It, however, compiles fine on an Intel Xeon 5462 (IA32) machine
>   running MacOS 10.5, gcc 4.4.4.

Check out the output of configure to see what compiler it thinks it is using.

Mark

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