Search results for "computational science"
showing 10 items of 124 documents
2MOLCAS as a development platform for quantum chemistry software
2004
This work presents the quantum chemistry package MOLCAS, with emphasis on its usefulness as a platform for developing new quantum chemical codes, and the reader is assumed to be familiar with such a process. The development of new codes for quantum chemistry is a time-consuming job that can be dramatically simplified by using libraries for standard problems (such as calculation of integrals), and tools to surmount computer language and operating system limitations. The MOLCAS quantum chemistry software contains modules for a variety of quantum chemical methods, such as Hartree-Fock (HF), density functional theory (DFT), coupled-cluster (CC), and multiconfigurational (MCSCF) approaches, incl…
Mapping of BLASTP Algorithm onto GPU Clusters
2011
Searching protein sequence database is a fundamental and often repeated task in computational biology and bioinformatics. However, the high computational cost and long runtime of many database scanning algorithms on sequential architectures heavily restrict their applications for large-scale protein databases, such as GenBank. The continuing exponential growth of sequence databases and the high rate of newly generated queries further deteriorate the situation and establish a strong requirement for time-efficient scalable database searching algorithms. In this paper, we demonstrate how GPU clusters, powered by the Compute Unified Device Architecture (CUDA), OpenMP, and MPI parallel programmi…
Bill2d - a software package for classical two-dimensional Hamiltonian systems
2015
Abstract We present Bill2d , a modern and efficient C++ package for classical simulations of two-dimensional Hamiltonian systems. Bill2d can be used for various billiard and diffusion problems with one or more charged particles with interactions, different external potentials, an external magnetic field, periodic and open boundaries, etc. The software package can also calculate many key quantities in complex systems such as Poincare sections, survival probabilities, and diffusion coefficients. While aiming at a large class of applicable systems, the code also strives for ease-of-use, efficiency, and modularity for the implementation of additional features. The package comes along with a use…
Reconstruction of Low Energy Neutrino Events with GPUs at IceCube
2020
IceCube is a cubic kilometer neutrino observatory located at the South Pole that produces massive amounts of data by measuring individual Cherenkov photons from neutrino interaction events in the energy range from few GeV to several PeV. The actual reconstruction of neutrino events in the GeV range is computationally challenging due to the scarcity of data produced by single events. This can lead to run times of several weeks for the state-of-the-art reconstruction method – Pegleg – on CPUs for typical workloads of many ten-thousand events. We propose a GPU version of Pegleg that probes the likelihood space with several hypotheses in parallel while adapting the amount of parallel sampled hy…
CliffoSor: A Parallel Embedded Architecture for Geometric Algebra and Computer Graphics
2006
Geometric object representation and their transformations are the two key aspects in computer graphics applications. Traditionally, compute-intensive matrix calculations are involved to model and render 3D scenery. Geometric algebra (a.k.a. Clifford algebra) is gaining growing attention for its natural way to model geometric facts coupled with its being a powerful analytical tool for symbolic calculations. In this paper, the architecture of CliffoSor (Clifford Processor) is introduced. ClifforSor is an embedded parallel coprocessing core that offers direct hardware support to Clifford algebra operators. A prototype implementation on an FPGA board is detailed. Initial test results show more …
First Experiences on an Accurate SPH Method on GPUs
2017
It is well known that the standard formulation of the Smoothed Particle Hydrodynamics is usually poor when scattered data distribution is considered or when the approximation near the boundary occurs. Moreover, the method is computational demanding when a high number of data sites and evaluation points are employed. In this paper an enhanced version of the method is proposed improving the accuracy and the efficiency by using a HPC environment. Our implementation exploits the processing power of GPUs for the basic computational kernel resolution. The performance gain demonstrates the method to be accurate and suitable to deal with large sets of data.
Performance potential for simulating spin models on GPU
2012
Graphics processing units (GPUs) are recently being used to an increasing degree for general computational purposes. This development is motivated by their theoretical peak performance, which significantly exceeds that of broadly available CPUs. For practical purposes, however, it is far from clear how much of this theoretical performance can be realized in actual scientific applications. As is discussed here for the case of studying classical spin models of statistical mechanics by Monte Carlo simulations, only an explicit tailoring of the involved algorithms to the specific architecture under consideration allows to harvest the computational power of GPU systems. A number of examples, ran…
Parallel Calculation of CCSDT and Mk-MRCCSDT Energies.
2010
A scheme for the parallel calculation of energies at the coupled-cluster singles, doubles, and triples (CCSDT) level of theory, several approximate iterative CCSDT schemes (CCSDT-1a, CCSDT-1b, CCSDT-2, CCSDT-3, and CC3), and for the state-specific multireference coupled-cluster ansatz suggested by Mukherjee with a full treatment of triple excitations (Mk-MRCCSDT) is presented. The proposed scheme is based on the adaptation of a highly efficient serial coupled-cluster code leading to a communication-minimized implementation by parallelizing the time-determining steps. The parallel algorithm is tailored for affordable cluster architectures connected by standard communication networks such as …
OpenCMISS: A multi-physics & multi-scale computational infrastructure for the VPH/Physiome project
2011
The VPH/Physiome Project is developing the model encoding standards CellML (cellml.org) and FieldML (fieldml.org) as well as web-accessible model repositories based on these standards (models.physiome.org). Freely available open source computational modelling software is also being developed to solve the partial differential equations described by the models and to visualise results. The OpenCMISS code (opencmiss.org), described here, has been developed by the authors over the last six years to replace the CMISS code that has supported a number of organ system Physiome projects. OpenCMISS is designed to encompass multiple sets of physical equations and to link subcellular and tissue-level b…
New QM/MM implementation of the DFTB3 method in the gromacs package.
2015
The approximate density-functional tight-binding theory method DFTB3 has been implemented in the quantum mechanics/molecular mechanics (QM/MM) framework of the Gromacs molecular simulation package. We show that the efficient smooth particle–mesh Ewald implementation of Gromacs extends to the calculation of QM/MM electrostatic interactions. Further, we make use of the various free-energy functionalities provided by Gromacs and the PLUMED plugin. We exploit the versatility and performance of the current framework in three typical applications of QM/MM methods to solve biophysical problems: (i) ultrafast proton transfer in malonaldehyde, (ii) conformation of the alanine dipeptide, and (iii) el…