NWCHEM

From HP-SEE Wiki

Contents 1 Information 2 Authors/Maintainers 3 Summary 4 Features 5 Architectural/Functional Overview 6 Usage Overview 7 Dependacies 8 HP-SEE Applications 9 Resource Centers 10 Usage by Other Projects and Communities 11 Recommendations for Configuration and Usage

Information

• Web site: http://www.nwchem-sw.org/
• Described version: 6.0
• Licensing: Educational Community License version 2.0 (ECL 2.0)
• User documentation: http://www.nwchem-sw.org/index.php/NWChem_Documentation
• Download: http://www.nwchem-sw.org/index.php/Download
• Source code: http://www.nwchem-sw.org/index.php/Download

Authors/Maintainers

http://www.nwchem-sw.org/index.php/Developer

Summary

NWChem, is a computational chemistry package designed to run on highperformance parallel supercomputers. Code capabilities include the calculation of molecular electronic energies and analytic gradients using Hartree-Fock self-consistent field (SCF) theory, Gaussian density function theory (DFT), second-order perturbation theory and coupled-cluster methods. For all methods, geometry optimization is available to determine energy minima and transition states. Classical molecular dynamics capabilities provide for the simulation of macromolecules and solutions, including the computation of free energies using a variety of force fields. NWChem is scalable, both in its ability to treat large problems efficiently, and in its utilization of available parallel computing resources. The code uses the parallel programming tools TCGMSG and the Global Array (GA) library developed at PNNL for the High Performance Computing and Communication (HPCC) grand-challenge software program and the Environmental Molecular Sciences Laboratory (EMSL) Project. NWChem has been optimized to perform calculations on large molecules using large parallel computers, and it is unique in this regard. NWChem version 6.0 is distributed either in binary form, or as source code and can be installed on a variety of different architectures, using either TCGMSG or MPI. A GPGPU based implementation of NWChem is still under development. Depending on the computational method, NWChem scales well for large number of processors (e.g. TDDFT up to 1024 processors).

Features

• Listed features

Architectural/Functional Overview

• high level design info, how it works, performance - may be a link, or several links

Usage Overview

• If possible with small example - may be a link

Dependacies

• LAPACK, BLAS, MPI, Python(optional)

HP-SEE Applications

• FMD-PA

Resource Centers

• HPCG

Usage by Other Projects and Communities

• If any

Recommendations for Configuration and Usage