NWChem
Author: Mahin Hackler

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NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project. Report NWChem Meeting Available Online The report developed from the NWChem Meeting on Science Driven Petascale Computing and Capability Development at EMSL, held in January 2007 is now available online. The NWChem development strategy is focused on providing new and essential scientific capabilities to EMSL users and enabling innovative and integrated research at EMSL, while at the same time effectively utilizing the latest computing technology on supercomputers hundreds of teraflops and tens of thousands of processors in size. Scientific capability areas that will be developed in NWChem are aligned with EMSL's science themes. As such, the development strategy for the next 5 years will be two-fold: Enable NWChem to push the scientific envelope by scaling the software to petaflop architectures. An improved software architecture that can effectively utilize the hardware advances and tens to hundreds of thousands of processors anticipated in the next 10 years will be designed and developed. Develop new and essential cutting-edge capabilities that enable research to answer scientific questions in the areas of 1) kinetics and dynamics of chemical transformations, 2) chemistry at interfaces and in the condensed phase, and 3) spanning longer time regimes with molecular dynamics. These two development areas are not independent of each other, as new capabilities often involve new types of algorithms that may be able to exploit the petascale architectures in different ways than the traditional quantum chemistry and molecular dynamics methodologies. Details on the meeting, including slides from presentations and Live Stream Recordings of Meeting Presentations, are available on the NWChem Meeting website. Announcing NWChem-5.1 The NWChem development team is pleased to announce the release of NWChem version 5.1. This release includes a number of new capabilities, new supported platforms and bug fixes. Major highlights in this release include: ### Available on latest platforms: NWChem now supports the IBM BlueGene/L and the Cray XT3/XT4 (Compute Node Linux) platforms with the computational scalability of up to at least 1024 processors on the IBM BlueGene/L, and up to 1024 processors on the Cary XT3/XT4. In addition, the Infiniband/OpenIB network is also supported. ### New accurate energetics and properties calculations: A coupled-cluster linear response is now available using both restricted and unrestricted references. Ground-state dynamic polarizabilities at the coupled-cluster singles, doubles, and triples levels of theory are now available. Second order approximate coupled-cluster model with singles and doubles (CC2) is available for excited states. In addition, performance improvements have been made in both time-to-solution and memory usage. ### Better modeling of heavy element chemistry: The new spin-orbit zeroth-order relativistic approximation (ZORA) is available in both the Gaussian and plane wave density functional theory modules, providing a framework for heavy element chemistry simulations. In addition, the spin-orbit Douglas-Kroll approach is now available. ### New science possible with plane wave module: Fermi smearing to model metals had been added in the NWChem Plane Wave module. In addition, the plane wave module can now handle any general pseudopotential, and performance improvements enable faster time-to-solution and improved scalability. ### Users contribute new capabilities to NWChem: The constrained density functional theory method developed by the Van Voorhis Group is now available. In addition, the Truhlar group has made their latest M06 density functional available in NWChem. A full list of new capabilities and changes is available in the release notes release-notes-5.1 The suite utilizes parallel-programming tools developed by PNNL staff. Most of the tool and scalable algorithm development has been funded by the High Performance Computing and Communications Initiative (HPCCI) grand-challenge software program and the DOE-2000 ACTS Tools project. Tools used in NWChem include Global Array Library Memory Allocator ARMCI PEIGS FFT3D Chemio TCGMSG and/or MPI NWChem | Capabilities | Platforms | Download | User's Manual | Programmer's Manual | Release Notes | FAQ Known Bugs | Support | Tutorial | Contributors | Benchmarks | Search | Mol Sci. Soft. Group | Citation Contact: NWChem Support Updated: Dec. 2007