gaussian software relaxed potential energy scan

#Gaussian software relaxed potential energy scan full#
#Gaussian software relaxed potential energy scan code#

Single-precision floating-point matrix multiply using Intel® Math Kernel Library Single-precision floating-point matrix multiplyĬomputation of Lennard-Jones potential using a neighbor-list algorithmĪ proxy application for unstructured implicit finite element codes Monte-Carlo simulations of 2D Ising modelĪ finite difference stencil kernel for solving the 2D acoustic isotropic wave equationĪ Laplace solver using red-black Gaussian Seidel with SOR solverĬalculate particle potential and relocation between particles within a large 3D spaceĪ GPU solver for a 2D lid-driven cavity problem Interleaved and non-interleaved global memory accesses Simulate microprocessor temperature on a 3D input gridĪ combination of bucketsort and mergesort

Track the movement of a mouse heart over a sequence of ultrasound imagesĭiscrete 2D Laplacian operations on a given vector Smith-Waterman extension in Burrow-wheeler aligner for short-read alignment Simulation of tsunami generation and propagation in the context of early warning Simulation of random network of Hodgkin and Huxley neurons with exponential synaptic conductancesĭivergence comparison between a CPU and a GPU Solver for the 3D Euler equations for compressible flow

Train weights of connecting nodes on a layered neural networkĬlassic and vectorizable binary search algorithms List of test codes at oneAPI-DirectProgramming affineĪtomic add, subtract, min, max, AND, OR, and XOR

#Gaussian software relaxed potential energy scan full#

Refer to the full GitHub list for sources and other information important to the repository. Some of these come from the Rodinia benchmark suite, including Kmeans, Heart Wall, Particle Filter, and Back Propagation, among others. We have many CUDA and OpenMP programs targeting different devices, like NVIDIA GPUs, but not enough that can be used to compare against SYCL and DPC++.”Ĭurrently, his GitHub project contains more than 90 different codes (see Table 1) written in SYCL, DPC++, CUDA, and OpenMP. “But we don’t have a lot of open-source programs to study SYCL and DPC++ implementations. “oneAPI is an interesting model worth studying,” explained Zheming. The project specifically evaluates oneAPI direct programming based on SYCL and DPC++ and OpenMP (see Table 1). Zheming Jin, formerly a postdoctoral researcher at Argonne National Laboratory and now at Oak Ridge National Laboratory, has created a rich repository of such benchmarks. As more ISVs develop products to the oneAPI standard, they need benchmarks written in different ways to measure and compare their performance and productivity. 2 Work at Heidelberg University 3 is underway to create a SYCL and DPC++ compiler for AMD* GPUs.

#Gaussian software relaxed potential energy scan code#

Recent contributions from Codeplay* to the open-source DPC++ LLVM project allow developers to target NVIDIA* GPUs using SYCL code without intermediate layers. There’s the Intel® DPC++ Compatibility Tool used to assist migrating CUDA* to DPC++. Besides oneAPI support for Intel® XPUs, the ecosystem is expanding to other accelerators. OneAPI is gaining traction across the software ecosystem, both with individual developers 1 and with ISVs who build compilers and tools to deploy SYCL and Data Parallel C++ (DPC++) code to targeted devices. Different parallel programming models have emerged over the last several years, including OpenMP*, OpenCL™, Heterogeneous-Computing Interface for Portability (HIP), SYCL*, and most recently oneAPI. New ideas need methods to evaluate their effectiveness and value. A GitHub* project offers many benchmark source codes written in oneAPI for independent software vendors (ISVs).