[gmx-users] Build fails with AVX2_256 on Intel Xeon CPU E5-2680 v3

[Mark Abraham]

Hi,

Like the *5.1* installation instructions and that error suggest, you need a
recent compiler. The "stable" compilers in distros like centos are merely a
euphemism for outdated, if you want to run fast on new hardware.

Mark

On Sun, 24 Jan 2016 16:47 Koji Tanaka <kj.tanaka at gmail.com> wrote:

> Hello Gromacs Community,
>
> I'm trying to build Gromacs with SIMD=AVX2_256 support, but it fails.
> Instead, if I pick AVX_256, the build will finish okay.
>
> However, according to the documentation(
> http://www.gromacs.org/Documentation/Installation_Instructions_5.0),
> AVX2_256 is the right option for the Intel Xeon CPU E5-2680 v3 (Haswell).
> Does anyone have the same problem?
>
> My environment is;
> - CentOS 6.7
> - Gromacs 5.1.1
> - OpenMPI 1.10.1
>
> The error message is;
> -------------------------------------------------------------------
> CMake Error at cmake/gmxManageSimd.cmake:271 (message):
>   Cannot find AVX2 compiler flag.  Use a newer compiler, or choose AVX SIMD
>   (slower).
> Call Stack (most recent call first):
>   CMakeLists.txt:645 (gmx_manage_simd)
>
>
> Also, I found the following error in build/CMakeFiles/CMakeError.log
> -------------------------------------------------------------------
> Run Build Command:/usr/bin/gmake "cmTryCompileExec1019102511/fast"
> /usr/bin/gmake -f CMakeFiles/cmTryCompileExec1019102511.dir/build.make
> CMakeFiles/cmTryCompileExec1019102511.dir/build
> gmake[1]: Entering directory `/tmp/gromacs-5.1.1/build/CMakeFiles/CMakeTmp'
> /usr/bin/cmake -E cmake_progress_report
> /tmp/gromacs-5.1.1/build/CMakeFiles/CMakeTmp/CMakeFiles 1
> Building C object CMakeFiles/cmTryCompileExec1019102511.dir/src.c.o
> /opt/openmpi/1.10.1/bin/mpicc   -Wundef -Wextra
> -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall
> -Wno-unused -Wunused-value -Wunused-p
> arameter  -D_callconv___regcall   -o
> CMakeFiles/cmTryCompileExec1019102511.dir/src.c.o   -c
> /tmp/gromacs-5.1.1/build/CMakeFiles/CMakeTmp/src.c
> /tmp/gromacs-5.1.1/build/CMakeFiles/CMakeTmp/src.c:1: error: expected ‘=’,
> ‘,’, ‘;’, ‘asm’ or ‘__attribute__’ before ‘f’
> /tmp/gromacs-5.1.1/build/CMakeFiles/CMakeTmp/src.c: In function ‘main’:
> /tmp/gromacs-5.1.1/build/CMakeFiles/CMakeTmp/src.c:1: warning: implicit
> declaration of function ‘f’
> gmake[1]: *** [CMakeFiles/cmTryCompileExec1019102511.dir/src.c.o] Error 1
> gmake[1]: Leaving directory `/tmp/gromacs-5.1.1/build/CMakeFiles/CMakeTmp'
> gmake: *** [cmTryCompileExec1019102511/fast] Error 2
>
>
> Any comment/suggestion would be appreciated!
>
> Thanks a lot,
> Koji
> --
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