基于Singularity的分子动力学软件Quantum Espresso容器部署与测试

Singularity Container Based Deployment and Evaluation of the Molecular Dynamics Software Quantum Espresso

为测试超级计算机上基于Singularity容器技术的部署方法对应用软件部署流程和性能的影响,分别基于Singularity容器技术和源码直接编译两种方式部署基准测试程序和开源分子动力学软件QuantumEspresso,并通过通用x86、国产ARM两种超级计算机平台进行测试,测试算例涵盖不同并行规模和计算模式,对两种部署方式的计算性能进行比较。实验结果表明,在x86计算平台上使用Singularity容器技术成功部署Quantum Espresso后,其技术经验可以较为轻易地迁移到国产ARM计算平台上。在两种计算平台上,相较于直接编译,基于Singularity容器技术的部署方式性能损失约为1%~3%。对于分子动力学软件QuantumEspresso,容器安装具有良好的可移植性,不论是传统x86平台还是国产ARM平台,容器安装带来的性能损失均微乎其微。

In order to test the impact of the Singularity container on the deployment process and performance of application software on the supercomputers,benchmarks and the open source molecular dynamics software Quantum Espresso were deployed based on Singu⁃larity container technology and source code direct compilation.Conduct tests on two different supercomputing platforms based on gener⁃al-purpose x86 CPUs and domestic ARM CPUs.The test cases covered different parallel scales and different computing modes,and the performance of the two deployment methods were evaluated.Experimental results show that after the successful deployment of Quan⁃tum Espresso using Singularity container technology on the x86 computing platform,its technical experience can be easily migrated to the domestic ARM computing platform.For both computing platforms,the performance loss of deployment based on Singularity contain⁃er technology is about 1%~3%compared to source code direct compilation.For the molecular dynamics software Quantum Espresso,Singularity container based deployment is of good portability for both traditional x86 platform and domestic ARM platform,the perfor⁃mance loss caused by Singularity container deployment is negligible.