Glossary

ADF

Amsterdam Density Functional package for first-principle relativistic electronic structure calculations via density-functional theory (DFT) and Slater-type orbital (STO) basis functions

CARS

Computer Access Request System - [restricted access] Online system for users and their hosts to request general computer access at Pacific Northwest National Laboratory.

CaNS

Computing and Networking Services organization - develops, maintains, and operates the EMSL's computing infrastructure; advances research in electronic collaboration, information, and instrumentation.

Ecce

Extensible Computational Chemistry Environment - Ecce is pronounced etch'-ay.

GAMESS

The General Atomic and Molecular Electronic Structure System (GAMESS) for performing a variety of ab initio molecular orbital (MO) calculations

Global Arrays

Parallel Software Development Tools provide the high-performance, efficient, and portable computing libraries and tools that enable programs like NWChem to run on a wide variety of parallel computing systems with leading-edge performance and scalability.

GOLD

Allocation manager for users of EMSL's parallel computers used to distribute and monitor processor time.

GVL

Graphics & Visualization Laboratory - EMSL lab facilities, tools, and expertise for visualizing complex data sets (EMSL 1101).

HPCC

High Performance Computing Center - EMSL 1117 (Computer Operations Center) and EMSL 1119 (Production Computer Laboratory) where EMSL's principal computing hardware resides.

IOPS

Integrated Operations System - [restricted access] An online tool for implementing the Environment, Safety, and Health program of a facility. IOPS is the online system used to request accounts on EMSL compute resources.

LSF

Load-sharing facility for scheduling compute jobs to run on MPP2. To submit a job to the MPP2 queue, use the 'bsub' command.

LUSTRE

The globally mounted shared file system on mpp2. It is visible from all nodes, including the login nodes.

Maya

Maya is a 3-D animation and rendering software that can be used for scientific visualization, simulation, video special effects and concept engineering.

MOLPRO

An advanced ab initio quantum chemistry software package that allows high-level electron correlation calculations

MPP2

Massively Parallel Processing system 2 consisting of 1976 1.5GHz Intel® Itanium®-2 processors with 6.9TByes of RAM, 450TBytes of aggregate disk, and 53TBytes of global disk using Lustre.

MS3

The Molecular Science Software Suite (MS3) is a comprehensive, integrated set of tools that enables scientists to understand complex chemical systems at the molecular level by coupling the power of advanced computational chemistry techniques with existing and rapidly evolving high-performance, massively parallel computing systems.

NWChem

The NorthWest Chemistry (NWChem) molecular modeling and computational chemistry software developed by the High Performance Computational Chemistry group in EMSL.

NWfs

A disk farm for storing large amount of data. (Replaces SAM and NWArchive)

ParSoft

Parallel Software Development Tools provide the high-performance, efficient, and portable computing libraries and tools that enable programs like NWChem to run on a wide variety of parallel computing systems with leading-edge performance and scalability.

Pilot Project

A type of proposal to use EMSL's Computing Resources. This is a non-Grand Challenge project, restricted to no more than 75,000 processor hours over a period of 1 year or less. (See Grand Challenge)

RMS

Resource management system used by LSF to dispatch compute jobs on MPP2. Use the 'prun' command to run a parallel job on MPP2.

TotalView

A parallel and multithreaded application debugger that allows you to analyze your program flow, find bugs, and test and monitor program variables.

Vampir

A Gui driven profiling tool for MPI jobs. It may be tailored for profiling other parts of user codes.