a

GROMACS

The GROMACS (GROningen MAchine for Chemical Simulations) molecular dynamics package testing with the water_GMX50 data. This test profile allows selecting between CPU and GPU-based GROMACS builds. Learn more via the OpenBenchmarking.org test page.

Himeno Benchmark

The Himeno benchmark is a linear solver of pressure Poisson using a point-Jacobi method. Learn more via the OpenBenchmarking.org test page.

ACES DGEMM

This is a multi-threaded DGEMM benchmark. Learn more via the OpenBenchmarking.org test page.

LULESH

LULESH is the Livermore Unstructured Lagrangian Explicit Shock Hydrodynamics. Learn more via the OpenBenchmarking.org test page.

LAMMPS Molecular Dynamics Simulator

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. Learn more via the OpenBenchmarking.org test page.

Quantum ESPRESSO

Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. Learn more via the OpenBenchmarking.org test page.

Monte Carlo Simulations of Ionised Nebulae

Mocassin is the Monte Carlo Simulations of Ionised Nebulae. MOCASSIN is a fully 3D or 2D photoionisation and dust radiative transfer code which employs a Monte Carlo approach to the transfer of radiation through media of arbitrary geometry and density distribution. Learn more via the OpenBenchmarking.org test page.

Timed MAFFT Alignment

This test performs an alignment of 100 pyruvate decarboxylase sequences. Learn more via the OpenBenchmarking.org test page.

Xcompact3d Incompact3d

Xcompact3d Incompact3d is a Fortran-MPI based, finite difference high-performance code for solving the incompressible Navier-Stokes equation and as many as you need scalar transport equations. Learn more via the OpenBenchmarking.org test page.

Timed HMMer Search

This test searches through the Pfam database of profile hidden markov models. The search finds the domain structure of Drosophila Sevenless protein. Learn more via the OpenBenchmarking.org test page.

QMCPACK

QMCPACK is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code making use of MPI for this benchmark of the H20 example code. QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids. QMCPACK is supported by the U.S. Department of Energy. Learn more via the OpenBenchmarking.org test page.

NWChem

NWChem is an open-source high performance computational chemistry package. Per NWChem's documentation, "NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters." Learn more via the OpenBenchmarking.org test page.

Timed MrBayes Analysis

This test performs a bayesian analysis of a set of primate genome sequences in order to estimate their phylogeny. Learn more via the OpenBenchmarking.org test page.

Pennant

Pennant is an application focused on hydrodynamics on general unstructured meshes in 2D. Learn more via the OpenBenchmarking.org test page.

FFTW

FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions. Learn more via the OpenBenchmarking.org test page.

FFTE

FFTE is a package by Daisuke Takahashi to compute Discrete Fourier Transforms of 1-, 2- and 3- dimensional sequences of length (2^p)*(3^q)*(5^r). Learn more via the OpenBenchmarking.org test page.

Algebraic Multi-Grid Benchmark

AMG is a parallel algebraic multigrid solver for linear systems arising from problems on unstructured grids. The driver provided with AMG builds linear systems for various 3-dimensional problems. Learn more via the OpenBenchmarking.org test page.

Dolfyn

Dolfyn is a Computational Fluid Dynamics (CFD) code of modern numerical simulation techniques. The Dolfyn test profile measures the execution time of the bundled computational fluid dynamics demos that are bundled with Dolfyn. Learn more via the OpenBenchmarking.org test page.

NAMD

CP2K Molecular Dynamics

CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics. More details on the CP2K benchmark test cases and details can be found @ https://www.cp2k.org/performance Learn more via the OpenBenchmarking.org test page.

CloverLeaf

CloverLeaf is a Lagrangian-Eulerian hydrodynamics benchmark. This test profile currently makes use of CloverLeaf's OpenMP version. Learn more via the OpenBenchmarking.org test page.

miniFE

MiniFE Finite Element is an application for unstructured implicit finite element codes. Learn more via the OpenBenchmarking.org test page.

HPC Challenge

HPC Challenge (HPCC) is a cluster-focused benchmark consisting of the HPL Linpack TPP benchmark, DGEMM, STREAM, PTRANS, RandomAccess, FFT, and communication bandwidth and latency. This HPC Challenge test profile attempts to ship with standard yet versatile configuration/input files though they can be modified. Learn more via the OpenBenchmarking.org test page.

Kripke

Kripke is a simple, scalable, 3D Sn deterministic particle transport code. Its primary purpose is to research how data layout, programming paradigms and architectures effect the implementation and performance of Sn transport. Kripke is developed by LLNL. Learn more via the OpenBenchmarking.org test page.

a: The test quit with a non-zero exit status. The test quit with a non-zero exit status. The test quit with a non-zero exit status.

GPAW

GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). Learn more via the OpenBenchmarking.org test page.

Input: Carbon Nanotube

a: The test quit with a non-zero exit status. The test quit with a non-zero exit status. The test quit with a non-zero exit status. E: ModuleNotFoundError: No module named 'gpaw'

GNU Octave Benchmark

This test profile measures how long it takes to complete several reference GNU Octave files via octave-benchmark. GNU Octave is used for numerical computations and is an open-source alternative to MATLAB. Learn more via the OpenBenchmarking.org test page.

a: The test quit with a non-zero exit status. The test quit with a non-zero exit status. The test quit with a non-zero exit status. The test quit with a non-zero exit status. The test quit with a non-zero exit status. E: ./octave-benchmark: 8: octave-cli: not found

GROMACS

The GROMACS (GROningen MAchine for Chemical Simulations) molecular dynamics package testing with the water_GMX50 data. This test profile allows selecting between CPU and GPU-based GROMACS builds. Learn more via the OpenBenchmarking.org test page.

Implementation: NVIDIA CUDA GPU - Input: water_GMX50_bare

a: The test quit with a non-zero exit status. The test quit with a non-zero exit status. The test quit with a non-zero exit status. E: ./gromacs: 5: /cuda-build/run-gromacs: not found

ArrayFire

ArrayFire is an GPU and CPU numeric processing library, this test uses the built-in CPU and OpenCL ArrayFire benchmarks. Learn more via the OpenBenchmarking.org test page.

Test: BLAS CPU

a: The test run did not produce a result. The test run did not produce a result. The test run did not produce a result. E: ./arrayfire: 3: ./blas_cpu: not found

OpenFOAM

OpenFOAM is the leading free, open-source software for computational fluid dynamics (CFD). This test profile currently uses the drivaerFastback test case for analyzing automotive aerodynamics or alternatively the older motorBike input. Learn more via the OpenBenchmarking.org test page.

Input: drivaerFastback, Medium Mesh Size

a: The test quit with a non-zero exit status. E: cat: log.simpleFoam: No such file or directory

Input: drivaerFastback, Small Mesh Size

a: The test quit with a non-zero exit status. E: cat: log.simpleFoam: No such file or directory

Input: drivaerFastback, Large Mesh Size

a: The test quit with a non-zero exit status. E: cat: log.simpleFoam: No such file or directory

Input: motorBike

a: The test quit with a non-zero exit status. E: cat: log.simpleFoam: No such file or directory

Xcompact3d Incompact3d

Xcompact3d Incompact3d is a Fortran-MPI based, finite difference high-performance code for solving the incompressible Navier-Stokes equation and as many as you need scalar transport equations. Learn more via the OpenBenchmarking.org test page.

Input: X3D-benchmarking input.i3d

a: The test quit with a non-zero exit status. The test quit with a non-zero exit status. The test quit with a non-zero exit status. E: mpirun noticed that process rank 2 with PID 0 on node arcon exited on signal 9 (Killed).

Nebular Empirical Analysis Tool

NEAT is the Nebular Empirical Analysis Tool for empirical analysis of ionised nebulae, with uncertainty propagation. Learn more via the OpenBenchmarking.org test page.

a: The test quit with a non-zero exit status. The test quit with a non-zero exit status. The test quit with a non-zero exit status. E: ./neat: 3: /bin/neat: not found

CP2K Molecular Dynamics

CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics. More details on the CP2K benchmark test cases and details can be found @ https://www.cp2k.org/performance Learn more via the OpenBenchmarking.org test page.

Input: H2O-DFT-LS

a: The test quit with a non-zero exit status. E: mpirun noticed that process rank 0 with PID 0 on node arcon exited on signal 9 (Killed).

miniFE

MiniFE Finite Element is an application for unstructured implicit finite element codes. Learn more via the OpenBenchmarking.org test page.

Problem Size: Medium

a: The test quit with a non-zero exit status. The test quit with a non-zero exit status. The test quit with a non-zero exit status. E: cat: '*.yaml': No such file or directory

Problem Size: Large

a: The test quit with a non-zero exit status. The test quit with a non-zero exit status. The test quit with a non-zero exit status. E: cat: '*.yaml': No such file or directory