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

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

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？

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

用gromacs更新版本