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NWChem  
 
NWChem
Description 
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
  • Gaussian basis functions or plane-waves 
  • Scaling from one to thousands of processors
  • Properties and relativity
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 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. More detail about the feature of NWChem can be found in this link

Official Homepage

Documentation

On-line Manual

License Agreement and Citation Format
License Agreement
NWChem Version 6.0  is distributed as open-source under the terms of the Educational Community License version 2.0 (ECL 2.0).

Citation Format 
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010)

How to Access the Program 
 
Availability
Servers Versions Paths Parallelization Methods
Fuji  6.1  /apps/NWCHEM/Current  MPI
Aurora  6.1  /apps/NWCHEM/Current  MPI
Axle  6.1  /apps/NWCHEM/Current  MPI
Using the Program
LSF submission script for Aurora
#!/bin/bash
#BSUB -J "MyNWChemJob"
#BSUB -n 64
#BSUB -W 72:00
#BSUB -q normal
#BSUB -o lsf%J.o
#BSUB -e lsf%J.e
#BSUB -R "rusage[mem=256000]"

export MKL_DYNAMIC=FALSE
export OMP_NUM_THREADS=1
export LD_LIBRARY_PATH=/apps/GNU/GCC/4.6.2/lib64:$LD_LIBRARY_PATH
export NWCHEM_TOP="${/apps/NWCHEM/Current}"
export NWCHEM_NWPW_LIBRARY="${NWCHEM_TOP}/data/"
export NWCHEM_BASIS_LIBRARY="${NWCHEM_TOP}/data/libraries/"
export nwchem="${NWCHEM_TOP}/bin/nwchem"

time /opt/sgi/mpt/mpt-2.04/bin/mpirun -np 64  $nwchem input.nw >& output.log


LSF submission script for Axle and Fuji
#!/bin/bash
#BSUB -J "MyNWChemJob"
#BSUB -n 32
#BSUB -W 72:00
#BSUB -q normal
#BSUB -o lsf%J.o
#BSUB -e lsf%J.e
#BSUB -R "rusage[mem=10240]"

export MKL_DYNAMIC=FALSE
export OMP_NUM_THREADS=1
export LD_LIBRARY_PATH=/apps/GNU/GCC/4.6.2/lib64:$LD_LIBRARY_PATH
export NWCHEM_TOP="${/apps/NWCHEM/Current}"
export NWCHEM_NWPW_LIBRARY="${NWCHEM_TOP}/data/"
export NWCHEM_BASIS_LIBRARY="${NWCHEM_TOP}/data/libraries/"
export nwchem="${NWCHEM_TOP}/bin/nwchem"

time mpirun -np 32  $nwchem input.nw >& output.log
 

Additional Notes
(1) The current support version of NWChem is version 6.1, and it was compiled with GNU C (gcc) and Fortran (gfortran) version 4.6.2, please include this libraris in $LD_LIBRARY_PATH:
e.g.
export LD_LIBRARY_PATH=/apps/GNU/GCC/4.6.2/lib64:$LD_LIBRARY_PATH

(2) To use this package, a updated version of file .nwchemrc, which defines the basis set locaation, must be present in the user's home directory;  the updated definiation of this file is given in /apps/NWCHEM/nwchemrc. User may link this file to their home directory.
e.g. 
ln -s /apps/NWCHEM/nwchemrc ~/.nwchemrc
 


Last Updated - 8th Mar 2012
 
     
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