This accomplishment paves the way for quantum mechanical simulations into mesoscopic scale for designing next-generation energy materials and electronic devices. In particular, the peak performance of PEXSI can achieve 64 PFLOPS (∼5 percent of theoretical peak), which is unprecedented for sparse direct solvers. DGDFT allows us to compute the electronic structures of complex metallic heterostructures with 2.5 million atoms (17.2 million electrons) using 35.9 million cores on the new Sunway supercomputer. A highly efficient pole expansion and selected inversion (PEXSI) sparse direct solver is implemented in DGDFT to achieve O(^1.5) scaling for quasi two-dimensional systems. We present a massively parallel discontinuous Galerkin density functional theory (DGDFT) implementation, which adopts adaptive local basis functions to discretize the Kohn-Sham equation, resulting in a block-sparse Hamiltonian matrix. This year sees OceanLight return to the stage as the sole supercomputer behind a paper titled 2.5 Million-Atom Ab Initio Electronic-Structure Simulation of Complex Metallic Heterostructures with DGDFT - a project involving simulations of millions of atoms that made use of tens of millions of cores on OceanLight.Ībstract: Over the past three decades, ab initio electronic structure calculations of large, complex and metallic systems are limited to tens of thousands of atoms in both numerical accuracy and computational efficiency on leadership supercomputers. Using OceanLight to simulate millions of atoms And, beyond OceanLight and Frontier, previous Top500-toppers Fugaku (RIKEN) and Summit (ORNL) both return to the list under multiple finalist teams, along with Perlmutter (at NERSC, the National Energy Research Scientific Computing Center) and Shaheen-2 (at KAUST, the King Abdullah University of Science and Technology).Īnd now: the finalist projects. In 2022, OceanLight has exascale-caliber competition: not one but two of the other five finalist projects used the new American exascale supercomputer, Frontier, which launched earlier this year at Oak Ridge National Lab (ORNL). One of those OceanLight-powered papers - a challenge to Google’s quantum supremacy claim - won that year’s Gordon Bell Prize. These research papers, at the time, constituted the most substantively “official” reveal of the system (which remains unranked). Last year, for the first time, the Gordon Bell Prize nominees included two projects powered by exascale computing - specifically, China’s “new Sunway supercomputer,” also known as OceanLight.
Over the last few weeks, HPCwire got in touch with members of the six finalist teams to learn more about their projects. Last month, listings on the SC22 schedule revealed those finalists.
Each year, six finalists are selected who represent the pinnacle of outstanding research achievements in HPC. The ACM Gordon Bell Prize, which comes with a $10,000 award courtesy of HPC luminary Gordon Bell, is widely considered the highest prize in high-performance computing. Since 1987 - Covering the Fastest Computers in the World and the People Who Run Them