NWChem

NWChem: Open Source High-Performance Computational Chemistry

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.

NWChem software can handle

• Biomolecules, nanostructures, and solid-state
• From quantum to classical, and all combinations
• Ground and excited-states
• Gaussian basis functions or plane-waves
• Scaling from one to thousands of processors
• Properties and relativistic effects

NWChem is actively developed by a consortium of developers and maintained by the EMSL located at the Pacific Northwest National Laboratory (PNNL) in Washington State. Researchers interested in contributing to NWChem should review the Developers page. The code is distributed as open-source under the terms of the Educational Community License version 2.0 (ECL 2.0).

The NWChem development strategy is focused on providing new and essential scientific capabilities to its users in the areas of kinetics and dynamics of chemical transformations, chemistry at interfaces and in the condensed phase, and enabling innovative and integrated research at EMSL. At the same time continued development is needed to enable NWChem to effectively utilize architectures of tens of petaflops and beyond.

Science with NWChem

NWChem used by thousands of researchers worldwide to investigate questions about chemical processes by applying theoretical techniques to predict the structure, properties, and reactivity of chemical and biological species ranging in size from tens to millions of atoms. With NWChem, researchers can tackle molecular systems including biomolecules, nanostructures, actinide complexes, and materials. NWChem offers an extensive array of highly scalable, parallel computational chemistry methods needed to address scientific questions that are relevant to reactive chemical processes occurring in our everyday environment—photosynthesis, protein functions, and combustion, to name a few. They include a multitude of highly correlated methods, density functional theory (DFT) with an extensive set of exchange-correlation functionals, time-dependent density functional theory (TDDFT), plane-wave DFT with exact exchange and Car-Parrinello, molecular dynamics with AMBER and CHARMM force fields, and combinations of them.

A list of research publications that utilized NWChem can be found here.

Software Similar to NWChem

Quantum Espresso [1]
CPMD [2]
Gaussian [3]
CP2k [4]

Compiling NWChem for the Cheaha cluster

The steps outlined here are adapted from the general guide for a site installation consisting of commodity hardware over MPI <ref name="COMPILE">Compiling NWChem from source</ref>. There are many compilation options for differing architectures, network protocols, and optimized mathematics libraries. This guide will show the steps necessary to compile NWChem 6.5 for OpenMPI <ref name="OMPI">OpenMPI - Message Passing</ref>, using OpenBLAS<ref name="OBLAS">OpenBLAS - Optimized BLAS Package</ref> tuned for Intel's Nehalem microarchitecture and ScaLAPACK<ref name="SCALAPACK">ScaLAPACK - Scalable Linear Algebra Package</ref> for optimized linear algebra calculations. This guide assume some familiarity with linux commands and utilities. This guide also assumes that each software will be downloaded, compiled, and installed in the user's home directory.

Download and Compile OpenBLAS

At the time of writing, the latest available version of OpenBLAS is 2.14<ref name="OBLAS-SRC">OpenBLAS - Source Code</ref>

References

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