环境要求

CPU

鲲鹏920处理器

GPU

NVIDIA Tesla A100

GROMACS

2019.3

http://ftp.gromacs.org/pub/gromacs/gromacs-2019.3.tar.gz

毕昇编译器和Hyper MPI

24.0.RC1

https://www.hikunpeng.com/developer/hpc/hpckit-download

OpenBLAS

0.3.6

https://github.com/xianyi/OpenBLAS/archive/refs/tags/v0.3.6.tar.gz

FFTW

3.3.8

https://fftw.org/pub/fftw/fftw-3.3.8.tar.gz

CMake

3.8.1

https://cmake.org/files/v3.8/cmake-3.8.1.tar.gz

NVIDIA CUDA组件

11.4

https://developer.download.nvidia.com/compute/cuda/11.4.0/local_installers/cuda_11.4.0_470.42.01_linux_sbsa.run

测试算例

water_GMX50_bare

https://ftp.gromacs.org/pub/benchmarks/water_GMX50_bare.tar.gz

CentOS

8.2

https://vault.centos.org/8.2.2004/isos/aarch64/

Kernel

4.18.0-193

https://vault.centos.org/8.2.2004/BaseOS/Source/SPackages/kernel-4.18.0-193.el8.src.rpm