RXMD-NN

Neural network molecular dynamics (NNMD) simulations could revolutionize atomistic modeling of materials with quantum-mechanical accuracy at a fraction of computational cost. We have developed a scalable parallel NNMD software (RXMD-NN) based on RXMD.

RXMD-NN has achieved high scalability up to 786,432 IBM BlueGene/Q cores involving 1.7 billion atoms. Furthermore, we have achieved 4.6-fold reduction of T2S by using a novel network that directly predicts atomic forces from feature vectors.

Neural network molecular dynamics at scale, P. Rajak, K. Liu, A. Krishnamoorthy, R. K. Kalia, A. Nakano, K. Nomura, S. C. Tiwari, and P. Vashishta, Proc. IPDPS Workshop on Scalable Deep Learning over Parallel and Distributed Infrastructure, ScaDL (2020) p. 991