Molecular dynamics simulation emerges as an important area that HPC+AI helps to investigate the physical properties, with machine-learning interatomic potentials (MLIPs) being used. General-purpose machine-learning (ML) tools have been leveraged in MLIPs, but they are not perfectly matched with each other, since many optimization opportunities in MLIPs have been missed by ML tools. This inefficiency arises from the fact that HPC+AI applications work with far more computational complexity compared with pure AI scenarios. This paper has developed an MLIP, named TensorMD, independently from any ML tool. TensorMD has been evaluated on two supercomputers and scaled to 51.8 billion atoms, i.e., ~ 3× compared with state-of-the-art.

AI has been integrated into HPC across various scientific fields, significantly enhancing performance. In molecular dynamics simulations, HPC+AI facilitates the investigation of atomic-scale physical properties using machine-learning interatomic potentials (MLIPs). However, general-purpose ML tools (e.g., TensorFlow) used in MLIPs are not optimally matched, leading to missed optimization opportunities due to the higher computational complexity and greater diversity of HPC+AI applications compared to pure AI scenarios. To address this, we introduce TensorMD, an MLIP independent of existing ML tools, enabling flexible optimizations that standard ML frameworks cannot support. TensorMD outperforms a state-of-the-art MLIP—winner of the 2020 Gordon Bell Prize and built on an ML tool—by 1.88 × on NVIDIA A100 GPU. Additionally, TensorMD was evaluated on two supercomputers with different architectures, achieving significantly reduced time-to-solution and supporting molecular dynamics simulations at scales beyond 50 billion atoms.

SIMD extensions are widely adopted in multi-core processors to exploit data-level parallelism. However, when co-running workloads on different cores, compute-intensive workloads cannot take advantage of the underutilized SIMD lanes allocated to memoryintensive workloads, reducing the overall performance. This paper proposes Occamy, a SIMD co-processor that can be shared by multiple CPU cores, so that their co-running workloads can spatially share its SIMD lanes. The key idea is to enable elastic spatial sharing by dynamically partitioning all the SIMD lanes across different workloads based on their phase behaviors, so that each workload may execute in variable-length SIMD mode. We also introduce an Occamy compiler to support such variable-length vectorization by analyzing such phase behaviors and generating the vectorized code that works with varying vector lengths. We demonstrate that Occamy can improve SIMD utilization, and consequently, performance over three representative SIMD architectures, with negligible chip area cost.