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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.
Details on the meeting, including slides from presentations and Live Stream Recordings of Meeting Presentations, are available on the NWChem Meeting website.
Announcing NWChem-5.1.1
The NWChem development team is pleased to announce the release of NWChem version 5.1.1. This release includes a number of new capabilities, new supported platforms and bug fixes. Major highlights in this release include:
Available on latest platforms:
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NWChem now supports the IBM BlueGene/P and the Cray XT4(Compute Node Linux) with
PORTALS network protocol; NWChem now supports Infiniband/OpenIB network with OFED version tested up to 1.3
DFT:
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The DFT-D approach is now available. This allows one to add long-range dispersive corrections to DFT in an empirical fashion.
DNTMC:
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New Dynamical Nucleation Theory Monte Carlo (DNTMC) module to determine
probability distributions and evaporation rates of molecular clusters
NBO:
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Hooks are reinstated that enable users to compile NBO into NWChem
NWPW:
- Fractional occupation of molecular orbitals added to PSPW
- 2d processor grid for PSPW
- Born-Oppenheimer dynamics option added to PSPW (i.e. task pspw Born-Oppenheimer)
- Unnecessary duplication of the Ewald sum (ion-ion) code removed
TCE:
- The fourth order many-body perturbation correction (MBPT4) in TCE module has been tremendously improved
- Additional algorithms for the 2-e integral transformation, including efficient and scalable spin-free out-of-core N5 algorithms
- Hybrid I/O schemes for both spin-orbital and spin-free calculations which eliminate the memory bottleneck of the 2-e integrals in favor of disk storage
- Parallel check-pointing and restart for ground-state (including property) calculations at the CCSD, CCSDT and CCSDTQ levels of theory
- Dynamic dipole polarizabilities at the CCSDTQ level using the linear response formalism
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