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Molecular Science Computing Facility
About MSCF

Molecular Science Software Suite - MS³

Molecular science software development is focused on the Molecular Science Software Suite: NWChem, Ecce, and ParSoft. [Winner of a 1999 R&D 100 Award]

• The Northwest Computational Chemistry Software (NWChem) is molecular modeling software developed to take full advantage of the advanced computing systems installed in the MSCF. NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum-mechanical descriptions of the electronic wavefunction or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations of macromolecular and solution systems. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations. NWChem is scaleable to both problem size and machine size on a wide range of parallel computing systems.
• The Extensible Computational Chemistry Environment (Ecce) is a domain encompassing problem-solving environment for molecular modeling, analysis, and simulation. Key functions include integrated use of computational chemistry methods, management of data from molecular computations, and data analysis and visualization of molecular properties. Ecce provides the computational chemist with an efficient environment and unified interface for setting up, running, and analyzing NWChem and other calculations.
• The Parallel Software Development Tools (ParSoft) provide the high-performance, efficient, and portable computing libraries and tools that enable NWChem to run on a wide variety of parallel computing systems with leading-edge performance and scalability. ParSoft is targeted at both common and specific research requirements. The parallel software includes the Global Array toolkit, which provides an efficient and portable "shared-memory" programming interface for distributed-memory computers; the ARMCI, a portable one-sided communication library; the Parallel Eigensolver (PeIGS) Library for solving linear algebra on parallel architectures; ChemIO, a parallel input/output library; and MA (Memory Allocator) a library for managment of local memory.