[gmx-users] Gromacs compilation problem

[Mark Abraham]

Hi,

The fftw build you are trying to do uses gcc by default, and your gcc is so
old that AVX512 didn't exist yet, so it cant compile for it. Since you're
using the Intel compiler, it's easiest to also use its fft library with
cmake -DGMX_BUILD_OWN_FFTW=OFF -DGMX_FFT_LIBRARY=mkl

Harder is to update gcc or get the own fftw build to use the Intel compilers

Mark

On Thu., 19 Dec. 2019, 19:31 Tuanan Lourenço, <lourenco.tuanan at gmail.com>
wrote:

> Hi everyone,
>
> I am having some issues with the installation of Gromacs using the
> optimization flag -DGMX_SIMD=AVX_512.
>
> If I install without the optimization, everything goes ok and the software
> works fine. But, as recommended by Gromacs in the log file, I should
> compile using the optimization flag -DGMX_SIMD=AVX_512, however, when I try
> I get this error:
>
> configure: error: Need a version of gcc with -mavx512f
>
> I am using icc compiler version 19.1.0.166 and gcc 4.8.5 that I think
> should be enough.
>
> My cmake command line is:
>
> cmake ..
>
> -DCMAKE_CXX_COMPILER=/opt/intel/compilers_and_libraries_2020.0.166/linux/bin/intel64/icc
>
> -DCMAKE_C_COMPILER=/opt/intel/compilers_and_libraries_2020.0.166/linux/bin/intel64/icc
> -DCMAKE_INSTALL_PREFIX=~/software/gromacs -DGMX_BUILD_OWN_FFTW=ON
> -DGMX_SIMD=AVX_512 -DGMX_STDLIB_CXX_FLAGS=/usr/bin/gcc
>
>
> There is any tip to fix it?
>
> Thanks
>
> --
> __________________________________________________
> Dr. Tuanan C. Lourenço
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