Related papers: Scaling MPI Applications on Aurora
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We present a high-performance evaluation method for 4-center 2-particle integrals over Gaussian atomic orbitals with high angular momenta ($l\geq4$) and arbitrary contraction degrees on graphical processing units (GPUs) and other…
Modern OpenMP threading techniques are used to convert the MPI-only Hartree-Fock code in the GAMESS program to a hybrid MPI/OpenMP algorithm. Two separate implementations that differ by the sharing or replication of key data structures…
Matrix multiplication is one of the core operations in many areas of scientific computing. We present the results of the experiments with the matrix multiplication of the big size comparable with the big size of the onboard memory, which is…
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Machine learning (ML) is successful in achieving human-level artificial intelligence in various fields. However, it lacks the ability to explain an outcome due to its black-box nature. While recent efforts on explainable AI (XAI) has…
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Performant all-to-all collective operations in MPI are critical to fast Fourier transforms, transposition, and machine learning applications. There are many existing implementations for all-to-all exchanges on emerging systems, with the…