NWChem

Computational chemistry (ab initio, DFT, MM/MD)

Description

NWChem provides many different methods to compute the properties of molecular and periodic systems 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. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations.

• Summary of present capabilities.

Version

• NWChem 5.1.1 is available on Murska (murska.csc.fi)
  
• NWChem 5.1.1 is available on Louhi (louhi.csc.fi

We encourage you to use the latest version, hence the following documentation covers only version 5.1.1

• Release notes for version 5.1.1 (and earlier)
  

Usage

First, you need to prepare an input file for your job. Some examples can be found in the NWChem manual.
Additional examples can be found under the directory

/v/linux26_x86_64/appl/chem/nwchem/5.1.1/QA/tests/

The input file has to be run via the queue system of the computer as described below.

Murska


Sample job-nwchem511-murska.job for Murska.
Submit the job with:


bsub < job-nwchem511-murska.job

Louhi


Sample job-nwchem511-louhi.job for Louhi.
Submit the job with:


qsub  job-nwchem511-louhi.job

Manual

• HTML on-line
  

• PDF format
  

Additional info

• The NWChem homepage
  
• Mailing list info
  

Citation

Use the following citation when publishing results obtained with NWChem:

E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1" (2007), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA.

"High Performance Computational Chemistry: An Overview of NWChem a Distributed Parallel Application," Kendall, R.A.; Apra, E.; Bernholdt, D.E.; Bylaska, E.J.; Dupuis, M.; Fann, G.I.; Harrison, R.J.; Ju, J.; Nichols, J.A.; Nieplocha, J.; Straatsma, T.P.; Windus, T.L.; Wong, A.T.; Computer Phys. Comm. 2000, 128, 260-283.

Please contact Nino for further information.