Quantum ESPRESSO Benchmark Case: AIMD of Cu–Li Electrolyte Interface (198 Atoms)

(1) Introduction

This benchmark case is based on Quantum ESPRESSO and models a first-principles molecular dynamics (AIMD) simulation of interfacial reactions between a Cu–Li metallic interface and electrolyte molecules. The system contains 198 atoms and 7 elements, representing a complex heterogeneous interface.

The simulation employs short-time AIMD (nstep = 5) but includes full self-consistent field (SCF) calculations at each step, making it computationally demanding. This setup provides a realistic and high-load workload suitable for evaluating modern HPC platforms in terms of floating-point performance in DFT calculations, parallel scalability of AIMD simulations, as well as memory bandwidth and I/O subsystem efficiency.

(2) Input Files

The benchmark test requires the following files:

File Name	Description
qe.in	Main input file containing all simulation parameters
pseudo/	Directory containing pseudopotentials for Cu, Li, He, S, N, O, and F
run_script.sh	Job submission script (Direct execution)

Notes

• You MUST modify the path to the pw.x executable in run_script.sh to match your environment.
• Parallel settings (MPI / OpenMP) can be tuned depending on the platform.
• Input parameters in qe.in should NOT be changed for benchmarking consistency, except for nstep, which can be adjusted as needed.

(3) How to Run

1. Load required modules or environment variables (e.g., compiler, MPI library, or math libraries).
2. Compile Quantum ESPRESSO using your preferred compiler (e.g., AOCC, Intel).
3. Prepare the directory structure:

├── qe.in
├── pseudo/
│ ├── Cu.paw.z_11.ld1.psl.v1.0.0-low.upf
│ ├── li_pbe_v1.4.uspp.F.UPF
│ ├── He_ONCV_PBE-1.0.oncvpsp.upf
│ ├── s_pbe_v1.4.uspp.F.UPF
│ ├── N.pbe-n-radius_5.UPF
│ ├── O.pbe-n-kjpaw_psl.0.1.UPF
│ └── f_pbe_v1.4.uspp.F.UPF
└── run_script.sh

4. Edit run_script.sh and update the path to your pw.x executable.
5. Run the benchmark: bash run_script.sh.

(4) Key Features

• Realistic interface system: Cu–Li + electrolyte molecules
• Moderate scale: 198 atoms, 7 elements
• AIMD workload: SCF + ionic steps combined
• HPC-oriented: Suitable for performance and scalability evaluation

(5) Availability

This QE benchmark case is open-source. Users are welcome to download, use, and contribute via the repository.

(6) Reference

Yu, W. et al. Nature Chemistry 17, 246–255 (2025).