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—In this paper, we describe our experiment developing an implementation of the Linpack benchmark for TianHe-1, a petascale CPU/GPU supercomputer system, the largest GPU-accelerated system ever attempted before. An adaptive optimization framework is presented to balance the workload distribution across the GPUs and CPUs with the negligible runtime overhead,(More)
This paper presents a new optimized and scalable code for Hartree–Fock self-consistent field iterations. Goals of the code design include scalability to large numbers of nodes, and the capability to simultaneously use CPUs and Intel Xeon Phi coprocessors. Issues we encountered as we optimized and scaled up the code on Tianhe-2 are described and addressed. A(More)
UNLABELLED : Identifying chemical probes or seeking scaffolds for a specific biological target is important for protein function studies. Therefore, we create the Annotated Scaffold Database (ASDB), a computer-readable and systematic target-annotated scaffold database, to serve such needs. The scaffolds in ASDB were derived from public databases including(More)