[gmx-users] Gromacs compilation problem

[Tuanan Lourenço]

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