An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor

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 among threads are considered, density and Fock matrices. All implementations are benchmarked on a super-computer of 3,000 Intel Xeon Phi processors. With 64 cores per processor, scaling numbers are reported on up to 192,000 cores. The hybrid MPI/OpenMP implementation reduces the memory footprint by approximately 200 times compared to the legacy code. The MPI/OpenMP code was shown to run up to six times faster than the original for a range of molecular system sizes.Comment: SC17 conference paper, 12 pages, 7 figure

A hybrid MPI-OpenMP scheme for scalable parallel pseudospectral computations for fluid turbulence

A hybrid scheme that utilizes MPI for distributed memory parallelism and OpenMP for shared memory parallelism is presented. The work is motivated by the desire to achieve exceptionally high Reynolds numbers in pseudospectral computations of fluid turbulence on emerging petascale, high core-count, massively parallel processing systems. The hybrid implementation derives from and augments a well-tested scalable MPI-parallelized pseudospectral code. The hybrid paradigm leads to a new picture for the domain decomposition of the pseudospectral grids, which is helpful in understanding, among other things, the 3D transpose of the global data that is necessary for the parallel fast Fourier transforms that are the central component of the numerical discretizations. Details of the hybrid implementation are provided, and performance tests illustrate the utility of the method. It is shown that the hybrid scheme achieves near ideal scalability up to ~20000 compute cores with a maximum mean efficiency of 83%. Data are presented that demonstrate how to choose the optimal number of MPI processes and OpenMP threads in order to optimize code performance on two different platforms.Comment: Submitted to Parallel Computin

Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS

GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest supercomputers in the world. Here, we describe some of the ways we have been able to realize this through the use of parallelization on all levels, combined with a constant focus on absolute performance. Release 4.6 of GROMACS uses SIMD acceleration on a wide range of architectures, GPU offloading acceleration, and both OpenMP and MPI parallelism within and between nodes, respectively. The recent work on acceleration made it necessary to revisit the fundamental algorithms of molecular simulation, including the concept of neighborsearching, and we discuss the present and future challenges we see for exascale simulation - in particular a very fine-grained task parallelism. We also discuss the software management, code peer review and continuous integration testing required for a project of this complexity.Comment: EASC 2014 conference proceedin

Redesigning OP2 Compiler to Use HPX Runtime Asynchronous Techniques

Maximizing parallelism level in applications can be achieved by minimizing overheads due to load imbalances and waiting time due to memory latencies. Compiler optimization is one of the most effective solutions to tackle this problem. The compiler is able to detect the data dependencies in an application and is able to analyze the specific sections of code for parallelization potential. However, all of these techniques provided with a compiler are usually applied at compile time, so they rely on static analysis, which is insufficient for achieving maximum parallelism and producing desired application scalability. One solution to address this challenge is the use of runtime methods. This strategy can be implemented by delaying certain amount of code analysis to be done at runtime. In this research, we improve the parallel application performance generated by the OP2 compiler by leveraging HPX, a C++ runtime system, to provide runtime optimizations. These optimizations include asynchronous tasking, loop interleaving, dynamic chunk sizing, and data prefetching. The results of the research were evaluated using an Airfoil application which showed a 40-50% improvement in parallel performance.Comment: 18th IEEE International Workshop on Parallel and Distributed Scientific and Engineering Computing (PDSEC 2017

The Potential of Synergistic Static, Dynamic and Speculative Loop Nest Optimizations for Automatic Parallelization

Research in automatic parallelization of loop-centric programs started with static analysis, then broadened its arsenal to include dynamic inspection-execution and speculative execution, the best results involving hybrid static-dynamic schemes. Beyond the detection of parallelism in a sequential program, scalable parallelization on many-core processors involves hard and interesting parallelism adaptation and mapping challenges. These challenges include tailoring data locality to the memory hierarchy, structuring independent tasks hierarchically to exploit multiple levels of parallelism, tuning the synchronization grain, balancing the execution load, decoupling the execution into thread-level pipelines, and leveraging heterogeneous hardware with specialized accelerators. The polyhedral framework allows to model, construct and apply very complex loop nest transformations addressing most of the parallelism adaptation and mapping challenges. But apart from hardware-specific, back-end oriented transformations (if-conversion, trace scheduling, value prediction), loop nest optimization has essentially ignored dynamic and speculative techniques. Research in polyhedral compilation recently reached a significant milestone towards the support of dynamic, data-dependent control flow. This opens a large avenue for blending dynamic analyses and speculative techniques with advanced loop nest optimizations. Selecting real-world examples from SPEC benchmarks and numerical kernels, we make a case for the design of synergistic static, dynamic and speculative loop transformation techniques. We also sketch the embedding of dynamic information, including speculative assumptions, in the heart of affine transformation search spaces

A Study of Speed of the Boundary Element Method as applied to the Realtime Computational Simulation of Biological Organs

In this work, possibility of simulating biological organs in realtime using the Boundary Element Method (BEM) is investigated. Biological organs are assumed to follow linear elastostatic material behavior, and constant boundary element is the element type used. First, a Graphics Processing Unit (GPU) is used to speed up the BEM computations to achieve the realtime performance. Next, instead of the GPU, a computer cluster is used. Results indicate that BEM is fast enough to provide for realtime graphics if biological organs are assumed to follow linear elastostatic material behavior. Although the present work does not conduct any simulation using nonlinear material models, results from using the linear elastostatic material model imply that it would be difficult to obtain realtime performance if highly nonlinear material models that properly characterize biological organs are used. Although the use of BEM for the simulation of biological organs is not new, the results presented in the present study are not found elsewhere in the literature.Comment: preprint, draft, 2 tables, 47 references, 7 files, Codes that can solve three dimensional linear elastostatic problems using constant boundary elements (of triangular shape) while ignoring body forces are provided as supplementary files; codes are distributed under the MIT License in three versions: i) MATLAB version ii) Fortran 90 version (sequential code) iii) Fortran 90 version (parallel code

Scalable Parallel Numerical Constraint Solver Using Global Load Balancing

We present a scalable parallel solver for numerical constraint satisfaction problems (NCSPs). Our parallelization scheme consists of homogeneous worker solvers, each of which runs on an available core and communicates with others via the global load balancing (GLB) method. The parallel solver is implemented with X10 that provides an implementation of GLB as a library. In experiments, several NCSPs from the literature were solved and attained up to 516-fold speedup using 600 cores of the TSUBAME2.5 supercomputer.Comment: To be presented at X10'15 Worksho