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

[Nicolas Cheron]

Hi,

I have faced the same problem, with gcc 4.8.3, 4.9.1 and 5.2. I ended up
asking for SIMD=AVX_256. So I assume there is something else going wrong.

Nicolas

2016-01-24 20:59 GMT+01:00 Mark Abraham <mark.j.abraham at gmail.com>:

> 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 euphemism for outdated, if you want to run fast on new hardware.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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