In this paper, we report all-atom simulations of molecular crowding-a result from the full node simulation on the "K computer", which is a 10-PFLOPS supercomputer in Japan. The capability of this machine enables us to perform simulation of crowded cellular environments, which are more realistic compared to conventional MD simulations where proteins are simulated in isolation. Living cells are "crowded" because macromolecules comprise ∼30% of their molecular weight. Recently, the effects of crowded cellular environments on protein stability have been revealed through in-cell NMR
Reduction of communication and efficient partitioning are key issues for achieving scalability in hierarchical N -Body algorithms like FMM. In the present work, we propose four independent strategies to improve partitioning and reduce communication. First of all, we show that the conventional wisdom of using space-filling curve partitioning may not work well for boundary integral problems, which constitute about 50% of FMM's application user base. We propose an alternative method which modifies orthogonal recursive bisection to solve the cell-partition misalignment that has kept it from scaling previously. Secondly, we optimize the granularity of communication to find the optimal balance between a bulk-synchronous collective communication of the local essential tree and an RDMA per task per cell. Finally, we take the dynamic sparse data exchange proposed by Hoefler et al. [1] and extend it to a hierarchical sparse data exchange, which is demonstrated at scale to be faster than the MPI library's MPI Alltoallv that is commonly used.
There has been a large increase in the amount of work on hierarchical lowrank approximation methods, where the interest is shared by multiple communities that previously did not intersect. This objective of this article is two-fold; to provide a thorough review of the recent advancements in this field from both analytical and algebraic perspectives, and to present a comparative benchmark of two highly optimized implementations of contrasting methods for some simple yet representative test cases. We categorize the recent advances in this field from the perspective of compute-memory tradeoff, which has not been considered in much detail in this area. Benchmark tests reveal that there is a large difference in the memory consumption and performance between the different methods.
Among optimal hierarchical algorithms for the computational solution of elliptic problems, the fast multipole method (FMM) stands out for its adaptability to emerging architectures, having high arithmetic intensity, tunable accuracy, and relaxable global synchronization requirements. We demonstrate that, beyond its traditional use as a solver in problems for which explicit free-space kernel representations are available, the FMM has applicability as a preconditioner in finite domain elliptic boundary value problems, by equipping it with boundary integral capability for satisfying conditions at finite boundaries and by wrapping it in a Krylov method for extensibility to more general operators. Here, we do not discuss the well developed applications of FMM to implement matrix-vector multiplications within Krylov solvers of boundary element methods. Instead, we propose using FMM for the volume-to-volume contribution of inhomogeneous Poisson-like problems, where the boundary integral is a small part of the overall computation. Our King Abdullah University of Science and Technology, Thuwal, Saudi Arabia method may be used to precondition sparse matrices arising from finite difference/element discretizations, and can handle a broader range of scientific applications. It is capable of algebraic convergence rates down to the truncation error of the discretized PDE comparable to those of multigrid methods, and it offers potentially superior multicore and distributed memory scalability properties on commodity architecture supercomputers. Compared with other methods exploiting the low-rank character of off-diagonal blocks of the dense resolvent operator, FMM-preconditioned Krylov iteration may reduce the amount of communication because it is matrix-free and exploits the tree structure of FMM. We describe our tests in reproducible detail with freely available codes and outline directions for further extensibility.
FFT, FMM, and multigrid methods are widely used fast and highly scalable solvers for elliptic PDEs. However, emerging large-scale computing systems are introducing challenges in comparison to current petascale computers. Recent efforts [1] have identified several constraints in the design of exascale software that include massive concurrency, resilience management, exploiting the high performance of heterogeneous systems, energy efficiency, and utilizing the deeper and more complex memory hierarchy expected at exascale. In this paper, we perform a model-based comparison of the FFT, FMM, and multigrid methods in the context of these projected constraints. In addition we use performance models to offer predictions about the expected performance on upcoming exascale system configurations based on current technology trends.
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