使用cmake3 .. -DGMX_SIMD=AVX_512指令编译用AVX_512指令集计算的Gromacs出现错误？

12313

老师们好，我目前的Gromacs是用AVX2_256指令集计算的，但是我想试一下AVX_512指令集的计算速度，在使用cmake3 .. -DGMX_SIMD=AVX_512指令后，终端弹出的错误提示不是很明白，想问一下各位老师该如何解决？

sobereva

12313 发表于 2024-5-18 15:52
谢谢老师，那我需要使用最新的2024版本，还是只要比2018.8新就可以了？

你去看哪个版本手册里提到了AVX_512便知

12313

mizu-bai 发表于 2024-5-18 14:46
https://manual.gromacs.org/current/install-guide/index.html#simd-support

谢谢老师

12313

sobereva 发表于 2024-5-18 03:30
用gromacs更新版本

谢谢老师，那我需要使用最新的2024版本，还是只要比2018.8新就可以了？

mizu-bai

AVX_512 Skylake-X desktop and Skylake-SP Xeon processors (2017) and AMD Zen4 (2022); on Intel it will generally be fastest on the higher-end desktop and server processors with two 512-bit fused multiply-add units (e.g. Core i9 and Xeon Gold). However, certain desktop and server models (e.g. Xeon Bronze and Silver) come with only one AVX512 FMA unit and therefore on these processors AVX2_256 is faster (compile- and runtime checks try to inform about such cases). On AMD it is beneficial to use starting with Zen4. Additionally, with GPU accelerated runs AVX2_256 can also be faster on high-end Skylake CPUs with both 512-bit FMA units enabled.

https://manual.gromacs.org/curre ... x.html#simd-support

sobereva

用gromacs更新版本