[gmx-users] AVX_512 and GROMACS

[Szilárd Páll]

On Mon, Aug 19, 2019 at 12:00 PM tarzan p <tarzan11_11 at yahoo.com> wrote:
>
> Hi all.I have a dual socket Xeon GOLD 6148 which has the capabilities for
>
>  Instruction Set Extensions   Intel® SSE4.2, Intel® AVX, Intel® AVX2, Intel® AVX-512
> but hen why si gromacs giving the error for AVX_512 but takes AVX2_256???
> Adding the out put
>
>
> /Downloads/gromacs-2019/build-gromacs$ cmake .. -DGMX_SIMD=AVX_512-- Enabling RDTSCP support
> -- Performing Test C_xCORE_AVX512_qopt_zmm_usage_high_FLAG_ACCEPTED
> -- Performing Test C_xCORE_AVX512_qopt_zmm_usage_high_FLAG_ACCEPTED - Failed
> -- Performing Test C_xCORE_AVX512_FLAG_ACCEPTED
> -- Performing Test C_xCORE_AVX512_FLAG_ACCEPTED - Failed
> -- Performing Test C_mavx512f_mfma_FLAG_ACCEPTED
> -- Performing Test C_mavx512f_mfma_FLAG_ACCEPTED - Failed
> -- Performing Test C_mavx512f_FLAG_ACCEPTED
> -- Performing Test C_mavx512f_FLAG_ACCEPTED - Failed
> -- Performing Test C_arch_AVX_FLAG_ACCEPTED
> -- Performing Test C_arch_AVX_FLAG_ACCEPTED - Failed
> -- Performing Test C_hgnu_FLAG_ACCEPTED
> -- Performing Test C_hgnu_FLAG_ACCEPTED - Failed
> -- Performing Test C_COMPILE_WORKS_WITHOUT_SPECIAL_FLAGS
> -- Performing Test C_COMPILE_WORKS_WITHOUT_SPECIAL_FLAGS - Failed
> -- Could not find any flag to build test source (this could be due to either the compiler or binutils)
> -- Performing Test CXX_xCORE_AVX512_qopt_zmm_usage_high_FLAG_ACCEPTED
> -- Performing Test CXX_xCORE_AVX512_qopt_zmm_usage_high_FLAG_ACCEPTED - Failed
> -- Performing Test CXX_xCORE_AVX512_FLAG_ACCEPTED
> -- Performing Test CXX_xCORE_AVX512_FLAG_ACCEPTED - Failed
> -- Performing Test CXX_mavx512f_mfma_FLAG_ACCEPTED
> -- Performing Test CXX_mavx512f_mfma_FLAG_ACCEPTED - Failed
> -- Performing Test CXX_mavx512f_FLAG_ACCEPTED
> -- Performing Test CXX_mavx512f_FLAG_ACCEPTED - Failed
> -- Performing Test CXX_arch_AVX_FLAG_ACCEPTED
> -- Performing Test CXX_arch_AVX_FLAG_ACCEPTED - Failed
> -- Performing Test CXX_hgnu_FLAG_ACCEPTED
> -- Performing Test CXX_hgnu_FLAG_ACCEPTED - Failed
> -- Performing Test CXX_COMPILE_WORKS_WITHOUT_SPECIAL_FLAGS
> -- Performing Test CXX_COMPILE_WORKS_WITHOUT_SPECIAL_FLAGS - Failed
> -- Could not find any flag to build test source (this could be due to either the compiler or binutils)
> CMake Error at cmake/gmxManageSimd.cmake:51 (message):
>   Cannot find AVX 512F compiler flag.  Use a newer compiler, or choose a
>   lower level of SIMD (slower).

The reason is right here. Get newer compiler, I assume you have a
dated distribution default compiler.

--
Szilárd

> Call Stack (most recent call first):
>   cmake/gmxManageSimd.cmake:186 (gmx_give_fatal_error_when_simd_support_not_found)
>   CMakeLists.txt:719 (gmx_manage_simd)
>
>
> -- Configuring incomplete, errors occurred!
> See also "/home/gdd/Downloads/gromacs-2019/build-gromacs/CMakeFiles/CMakeOutput.log".
> See also "/home/gdd/Downloads/gromacs-2019/build-gromacs/CMakeFiles/CMakeError.log".
>
>
> ~/Downloads/gromacs-2019/build-gromacs$ cmake .. -DGMX_SIMD=AVX2_256-- Performing Test C_mavx2_mfma_FLAG_ACCEPTED
> -- Performing Test C_mavx2_mfma_FLAG_ACCEPTED - Success
> -- Performing Test C_mavx2_mfma_COMPILE_WORKS
> -- Performing Test C_mavx2_mfma_COMPILE_WORKS - Success
> -- Performing Test CXX_mavx2_mfma_FLAG_ACCEPTED
> -- Performing Test CXX_mavx2_mfma_FLAG_ACCEPTED - Success
> -- Performing Test CXX_mavx2_mfma_COMPILE_WORKS
> -- Performing Test CXX_mavx2_mfma_COMPILE_WORKS - Success
> -- Enabling 256-bit AVX2 SIMD instructions using CXX flags:  -mavx2 -mfma
> -- Performing Test _Wno_unused_command_line_argument_FLAG_ACCEPTED
> -- Performing Test _Wno_unused_command_line_argument_FLAG_ACCEPTED - Success
> -- The GROMACS-managed build of FFTW 3 will configure with the following optimizations: --enable-sse2;--enable-avx;--enable-avx2
> -- Configuring done
> -- Generating done
> -- Build files have been written to: /home/gdd/Downloads/gromacs-2019/build-gromacs
>
>
> --
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