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The deployment of scientific computing software in a high-performance computing environment is very complicated and often requires many dependent libraries. How to quickly build a scientific computing environment is very important. Containers provide a flexible way to deploy software due to their lightweight and easy portability. Taking the deployment of material simulation software VASP as an example, this paper proposes a standardized process for building HPC containerized applications. Use Docker and Singularity container technology to realize containerized packaging of applications, solve complex application deployment, and realize the goal of "manufacture once, run anywhere". Based on the original Slurm workload on HPC, combined with the message passing interface technology, it can realize multi-machine parallel processing of containerized jobs in a high-performance environment without changing the user's habit of submitting jobs. The lab part starts with HPL benchmarks and then evaluates the performance of VASP applications on containers and physical machines. Experimental results show that the containerization process is feasible and flexible, and the performance overhead after containerization is within 4%. This research is expected to provide an effective solution for the construction and operation of containerized applications in the high-performance computing field.
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