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	NWCHEM (Site not responding. Last check: 2007-10-28)
		NWChem computes the properties of molecular and periodic systems using quantum mechanical descriptions of the electronic wavefunction or density.
		NWChem also performs classical molecular dynamics and free energy simulations.
		On rachel, invoke NWChem with a command similar to:
	www.psc.edu /general/software/packages/nwchem/nwchem.html (122 words)

	MCSR
		NWChem is a computational chemistry package that was developed by the High Performance Computational Chemistry Group from the Environmental Molecular Science Laboratory (EMSL) at Pacific Northwest National Laboratory.
		NWCHEM is available on MCSR's Altix 3700 (redwood), Origin 2800 (sweetgum), and Pentium IV Linux Beowulf cluster (mimosa).
		On redwood, NWCHEM was built atop MPT, SGI's implementation of MPI.
	www.mcsr.olemiss.edu /appssubpage.php?pagename=nwchem.inc (553 words)

	Welcome to HPCVL -- NWChem FAQ
		NWChem is an electronic-structure code that is suitable to perform complex calculations on molecular structure.
		Like other electronic-structure programs, NWChem is run by supplying an input file that defines the system on which to perform a calculation (usually a molecule, or a group of molecules), and the method to use (i.e., the level of calculation, such as "Hartree-Fock", the basis set, and other details of the computation).
		For an NWChem batch job, this means that rather than issuing the command in the previous section directly, you wrap it into a GridEngine batch script.
	www.hpcvl.org /faqs/nw-chem/nw-chem-faq.html (1235 words)

	EPSRC National Service for Computational Chemistry Software
		NWChem is a computational chemistry package that has been specially designed to run efficiently in parallel, both on high-performance parallel supercomputers and on workstation clusters.
		NWChem supports a wide range of functionality and can be used to compute the properties of molecular and periodic systems using most standard quantum chemistry methods.
		NWChem can ONLY be run in batch and must be run on the Opteron cluster both in serial and in parallel on up to 16 processors.
	www.nsccs.ac.uk /s_nwchemmd.php (499 words)

	Load balancing of molecular dynamics simulation with NWChem
		The implementation of the molecular dynamics module of NWChem is based on a domain decomposition of the chemical system, taking advantage of the distribution of data to reduce the memory requirements and the locality of intermolecular interactions to reduce the communication requirements.
		In NWChem, each processor sequentially processes the subbox pairs in its list, retrieving the atomic coordinates from the remote node, evaluating the contribution to forces and energies, and accumulating force contributions to the appropriate array on the remote processor.
		The implementation in NWChem allows the use of a subset of the available processors to be used for the transforms while the other processors are evaluating local forces.
	www.research.ibm.com /journal/sj/402/straatsma.html (3776 words)

	Resources - National Center for Computational Sciences (NCCS) (Site not responding. Last check: 2007-10-28)
		NWChem is a computational chemistry package designed to run on high-performance parallel supercomputers.
		NWChem is scalable, both in its ability to treat large problems efficiently, and in its utilization of available parallel computing resources.
		NWChem has been optimized to perform calculations on large molecules using large parallel computers, and it is unique in this regard.
	info.nccs.gov /resources/general/software/nwchem (458 words)

	Modeling and Simulating Environmental Problems
		Northwest Computational Chemistry Software (NWChem) is an advanced molecular modeling package featuring major design improvements over traditional codes, including new algorithms for computational chemistry and the high-level data and control structures needed to make parallel programs easier to write, maintain, extend, and use on a broad range of parallel computers.
		NWChem provides many methods for computing the properties of molecular systems by using quantum mechanics based on either molecular orbital theory or density functional theory.
		NWChem has been used to study, for example, protein models for drug design, DNA chips, catalysts for the petroleum industry, geochemical surfaces for bioremediation, and atmospheric pollutants including aerosols.
	www.er.doe.gov /Accomplishments_Awards/Decades_Discovery/96.html (457 words)

	ACTS Collection - Matrix of Applications- NWChem (Site not responding. Last check: 2007-10-28)
		NWChem provides many methods to compute the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density.
		NWChem uses Global Arrays for the manipulation of data and computation in a distributed computing environment.
		The use of Global Arrays gives NWChem the necessary flexibility to scale the size of the problem and the number of processors used in the computation without any direct changes to the code.
	acts.nersc.gov /MatApps/applications/nwchem.html (222 words)

	Glossary
		NWChem is a computational chemistry package with a large variety of capabilities, including the calculation of molecular electronic energies and analytic gradients using Hartree-Fock self-consistent field (SCF) theory, Gaussian density function theory (DFT), and second-order perturbation theory.
		NWChem is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters.
		When you publicize results obtained with NWCHem you are required to include this citation.
	www.sara.nl /userinfo/reservoir/nwchem/index.html (184 words)

	NWChem (Site not responding. Last check: 2007-10-28)
		NWChem From Sterwiki NWChem is a computational chemistry software package.
		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 Theory, Modeling and Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL).
	www.news-from-newspapers.com /en/Wikipedia.org/2004/12/28/NWChem.html (107 words)

	NWChem
		NWChem Version 4.6, as developed and distributed by Pacific Northwest National Laboratory, P. Box 999, Richland, Washington 99352 USA, and funded by the U. Department of Energy, was used to obtain some of these results.
		This is mainly because writing the NWChem input is not as straightforward as for other force field applications, and because the true implementation differs somewhat from the NWChem documentation.
		Since the scaling behaviour of NWChem when running parallel jobs is satisfactory on the p690, the choice of the optimal number of processors is dictated mainly by the wall-clock time needed for a particular job, and the wall-clock time limits of the LoadLeveler classes.
	www.hlrn.de /doc/nwchem/index.html (2945 words)

	Research Computing: Applications
		A line nwchem is shown which indicates that the environment for NWChem is already set.
		Where par_96h_4c is one of the parallel queues (running 96 hours with 4 CPU), input.nw is the input file and 4 is the number of CPUs that it is going to be used for this calculation (maximum 8).
		To view NWChem output graphically, you can use its sister package, [ http://www.unc.edu/atn/asg/applications/ecce ] ECCE, which is also available at ITS's AFS package space.
	its.unc.edu /hpc/applications/index.shtml?id=4224 (360 words)

	NSC: Chemistry: NWChem
		NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters.
		NWChem Version 4.5, as developed and distributed by Pacific Northwest National Laboratory, P. Box 999, Richland, Washington 99352 USA, and funded by the U. Department of Energy, was used to obtain some of these results.
		To run NWChem on Monolith with use of 4 processors (2 nodes with 2 processors each) for 1 hour, submit the shell script below to the queue (the submit command is: qsub scriptname).
	www.nsc.liu.se /software/chemistry/nwchem (414 words)

	IT Showcase: NWChem (Site not responding. Last check: 2007-10-28)
		NW Chem aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources.
		As one of the components in the Molecular Sciences Software Suite, NWChem provides many methods for computing properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wave function or density.
		NWChem has been developed by the High-Performance Computational Chemistry group of the Environmental Molecular Sciences Laboratory (EMSL), a national user facility at the Pacific Northwest National Laboratory (PNNL).
	showcase.pnl.gov /show?it/NWChem (189 words)

	Materials Research Lab - Help on NWChem (Site not responding. Last check: 2007-10-28)
		NWChem 4.0 is available on the Beowulf compute cluster.
		NWChem is a high performance computational chemistry program developed at Pacific Northwest National Laboratories.
		Information on the format of these files is available on NWChem's web-page.
	www.mrl.ucsb.edu /mrl/centralfacilities/computing/help-pages/nwchem.html (575 words)

	37. Interfaces to Other Programs (Site not responding. Last check: 2007-10-28)
		POLYRATE from NWChem electronic structure calculations of energies, gradients and Hessians at the reactant, product, and saddle point geometries and along the minimum energy path.
		The basis name on the theory or sptheory directive is that specified on a basis set directive (see Section 7) and not the name of a standard basis in the library.
		Since the NWChem database is persistent, the input strings should fully define the calculation you wish to have happen.
	www.ehu.es /SGI/ARCHIVOS/Nwchem/node39.html (1687 words)

	MCSR
		NWChem 4.5 and 4.6 are installed on redwood.
		If you have an NWChem job that you've run on redwood and also either sweetgum or mimosa, we'd be interested in knowing the relative computation times of those runs, including the number of processors, the memory requested/used, and the version of NWChem being used.
		If so, this may be because other NWChem jobs have already been allocated most or all of the shared memory that is available for the entire Altix system.
	www.mcsr.olemiss.edu /appssubpage.php?pagename=nwchem_red.inc (518 words)

	NWChem (Site not responding. Last check: 2007-10-28)
		NWChem provides many methods to compute the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wave function 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.
	www.deltahpc.com /nwchem.html (52 words)

	NWChem — CSC
		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.
		Some examples can be found in the NWChem manual.
	www.csc.fi /english/research/software/nwchem (274 words)

	Software - NWChem
		There are no restrictions on the use of the executable software for most CSAR users, however you will need to contact a member of the CSAR frontline team in order to be added to the access control list for the code.
		NWChem is an MPI code and should therefore be launched using the
		For example to run the nwchem code with 16 processors you would set the number of processors to 16 in the options to the bsub command and then add the following to your batch script (where...
	www.csar.cfs.ac.uk /user_information/software/chemistry/nwchem.shtml (305 words)

	SHARCNET: Software (Site not responding. Last check: 2007-10-28)
		As described on NWChem's website, NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters.
		NWChem Speedup and Scalability Benchmarks can be found from NWChem Benchmarks.
		NWChem is available free of charge, subject to the terms and conditions of the EMSL Software User Agreement.
	www.sharcnet.ca /Facilities/software/nwchemfaq.php (277 words)

	CSE - Applications Performance: Release 4.1 of NWChem
		In addition, NWChem has the ability to perform classical molecular dynamics and free energy simulations with the forces for these simulations being obtainable from a variety of sources, including ab initio calculations.
		One of the standard NWChem benchmarks is designed to illustrate the scaling of the DFT module.
		The interconnect is just not able to support the levels of network traffic demanded; in the present case it proved impossible to even run the larger zeolites, Si and Si the CS6 cluster often hanging with congested network traffic.
	www.cse.clrc.ac.uk /arc/nwchem_bench.shtml (1213 words)

	Beowulf-class computers
		The novel aspects of their implementation are the parallel algorithms employed, along with other ideas for reducing the scaling of the resource requirements of calculations as a function of their size.
		The Gaussian basis DFT method in NWChem breaks the Hamiltonian down into the same basic one- and two-electron components as traditional HF methods, with the latter component further reduced to a Coulomb and an exchange-correlation term.
		In contrast to NWChem, both SCF and DFT modules are parallelised in a replicated data fashion, with each node maintaining a copy of all data structures present in the serial version.
	www.cfs.dl.ac.uk /docs/doc2000/beowulf.htm (8458 words)

	SCIENCE/TECHNOLOGY
		NWCHEM molecular dynamics calculations will test the membrane's affinity for metal-ion uptake.
		Dunning and colleagues have been working on a computing project since 1992: NWCHEM, which from the ground up is designed to run on massively parallel computers.
		Using NWCHEM, Dixon and his colleagues have recently performed the biggest ab initio calculation ever of a large biomolecule: the electrostatic potential of a lipopolysaccharide containing nearly 1,000 atoms.
	pubs.acs.org /hotartcl/cenear/000424/p7817scit1.html (3289 words)

	5. Top-level directives (Site not responding. Last check: 2007-10-28)
		When allowing NWChem to infer the start-up directive, the user must be quite certain that the contents of the database will result in the desired action.
		In the most common situation, the previous calculation was completed (with or without an error condition), and it is desired to perform a new task or restart the previous one, perhaps with some input changes.
		NWChem distinguishes between permanent (or persistent) files and scratch (or temporary) files, and allows the user the option of putting them in different locations.
	www.ehu.es /SGI/ARCHIVOS/Nwchem/node7.html (4439 words)

	Load balancing of molecular dynamics simulation with NWChem
		The implementation of the molecular dynamics module of NWChem is based on a domain decomposition of the chemic al system, taking advantage of the distribution of data to reduce the memory requirements and the locality of intermolecular interactions to reduce the communication requirements.
		This contribution provides details of the classical molecular dynamics module and focuses on issues related to load balancing on massively parallel computers, in particular the IBM SPand#153; and the Cray T3Eand#153; as examples of distributed and shared memory massively parallel architectures.
		The implementation of the molecular dynamics module of NWChem is based on a domain decomposition of the chemic
	domino.research.ibm.com /tchjr/journalindex.nsf/495f80c9d0f539778525681e00724804/f470649d1dd5f3d285256bfa00685d15?OpenDocument (368 words)

	ATN Scientific Computing - Application: NWChem Database (Site not responding. Last check: 2007-10-28)
		NWChem has been developed by the Molecular Sciences Software group of the Theory, Modeling & Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL).
		Also, please remember to remove the scratch_dir line, because on zephyr /tmp is very small is being used for some special purposes.
		To view NWChem output graphically, you can use its sister package, ECCE, which is also available at ATN's AFS pakcage space.
	its.unc.edu /asg/applications/nwchem (277 words)

	Density Functional Theory - Self Consistent Field Module
		It assumes a charge density, and approximations are made for the Hamiltonian (the exchange correlation functional); in contrast with the traditional ab initio molecular orbital method that assumes an exact Hamiltonian and chooses approximations to the wavefunction [52].
		The Gaussian-basis DFT method in NWChem breaks the Hamiltonian down into the same basic one-electron and two-electron components as do traditional Hartree-Fock methods, with the two-electron component further reduced to a Coulomb term and an exchange-correlation term.
		Figure 5.2: Parallel scaling of the NWChem Fock matrix construction for the zeolite fragment Si using density functional theory (in the local density approximation) on a variety of massively parallel systems.
	www.dl.ac.uk /TCSC/Subjects/Parallel_Applications/benchmarks/benchmarks/node42.html (868 words)

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