Subject: NWChem/Ecce Tutorial, July 19-20, 1999

From: "Jones, Donald R (PNNL)" <[email-masked]>
Date: Wed, 19 May 1999 08:50:24 -0700

NWChem/Ecce Tutorial

	July 19 & 20, 1999 

	Environmental Molecular Sciences Laboratory (EMSL)
	Pacific Northwest National Laboratory (PNNL)
	Richland, WA 

	The EMSL's Theory, Modeling and Simulations directorate would like 
	to invite you to attend a special 2 day training session for the 
	Molecular Science Computational Facility (MSCF) parallel high 
	performance computational chemistry software, NWChem, and the 
	associated user interface, Ecce.  This software developed by our High 
	Performance Computational Chemistry (HPCC) and Extensible Computational 
	Chemistry Environment (Ecce) research groups could significantly 
	contribute to solving your computational needs in the MSCF.  In the 
	HPCC group we have been developing NWChem version 3.2.1, which is 
	supported and maintained within the EMSL and offers unique capabilities 
	with respect to scalability as a function of both molecular system 
	size as well as massively parallel processor (MPP) hardware system size 
	(see the attached NWChem Functionality and Capabilities description).  
	In the Ecce group we have been developing Ecce version 1.4.2, which is 
	also supported and maintained within the EMSL and offers unique 
	capabilities, incorporating all sets of the problem solving process 
	into an integrated graphical user interface connected to an 
	object-oriented database.  On July 19 and 20 our consultants and
development groups 
	will host an on-site tutorial/mini-symposium for NWChem/Ecce users. The 
	intent is to spend the first day-and-a-half training potential
NWChem/Ecce users 
	and devoting the last half-day to laboratory work with the
instructors/developers. 
	This workshop will be held at the EMSL where we can provide hands on
access 
	to the MSCF software and hardware facilities.

	If you or any members of your research team are interested in attending 
	this tutorial/mini-symposium please take a few moments to fill out and 
	return the enclosed information request form.  Attendance is limited, 
	so please return the registration form by no later than June 30, 1999.
If you 
	are a Foreign National your registration has to be in by May 28, 1999. 

	A block of rooms has been reserved for attendees at the Best Western 
	Tower Inn in Richland, WA, (509) 946-4121 FAX (509) 946-2222.  Rates 
	are $50.00 single. Please call the hotel directly before June 18, 1999,
referencing 
	"NWChem Tutorial" to make your reservations.  The hotel offers shuttle 
	service to and from the airport.  

	We look forward to partnering with you and using NWChem and Ecce to 
	solve your grand challenges in computational chemistry.

	For Functionality and Capabilities featured please see the following web
	pages:
		NWChem 3.2.1
http://www.emsl.pnl.gov:2080/docs/nwchem/nwchem.html
		Ecce 1.4.2 http://www.emsl.pnl.gov:2080/docs/ecce/

	Please plan on staying for the EMSL Users meeting and EMSL Symposia
	which will be held July 21-24.
*	July 21-22 - Environmental Chemistry and Transport 
*	July 21-22 - Massively Parallel Computing in the Environmental Molecular
Sciences
*	July 23-24 - Physics and Chemistry of Oxide Surfaces
*	July 23-24 - Structural and Functional Proteomics
	Web page for this event is at
	http://www.emsl.pnl.gov:2080/new/user_meeting.html

	NWChem/Ecce Tutorial Registration
	July 19 & 20, 1999
	EMSL Building

	On-line registration for the tutorial is available (preferred) at:
		http://www.emsl.pnl.gov:2080/capabs/mscf/training/index.html

	Please complete (printed legibly or typed) the following and fax back 
	to Lori Freeland at (509) 366-0420 by June 30, 1999.  Foreign Nationals
will
	need to submit their Registration no later than May 28, 1999.   Late 
	submissions will not be honored.  

	Full name (middle name is mandatory):

	Date of birth:

	Place of birth (City and Country):

	Citizenship:

	Social Security number:

	Passport  number and expiration date (if not US citizen):

	Position title:
	Business Address:

	Phone:  			 Fax:  				email:

	For lodging accommodations, please contact the 
	*Best Western Tower Inn on (509) 946-4121 FAX (509) 946-2222.  
	Rates are $50.00 single.  Please reference "NWChem Tutorial" to 
	receive the special rates, again by June 18, 1999.  Tower Inn provides a

	shuttle service to and from the airport.  

	DRAFT AGENDA
	NWChem/Ecce Tutorial

	Monday, July 19:

	8:00am  EESB building for badging

	8:20  Walk to EMSL Building (across the street from EESB)

	Users Training

	8:30 NWChem Introduction
	functionality; targets; expectations; supported platforms; 
	user support; WWW pages

	9:10 Ecce Introduction 
	functionality; targets; expectations; supported platforms; 
	user support; WWW pages

	9:50 Break 

	10:00 NWChem input    
	input file structure: start, continue & restart, memory, title, 
	print & no print, set & unset, stop, task, charge, geometry, 
	basis & ecp

	11:00  SCF & DFT 

	11:30  Lunch - EMSL Dining Room

	1:00  Optimization & Properties
	optimization; properties; esp; nbo

	1:45  Introduction to MSCF Scientific Consulting

	Ecce Input 
	calc. manager; builder; calc. editor; basis set

	2:00 Ecce  Demonstrations
	machine browser; launcher; calc. viewer; calc. browser
		
	3:00 Break 

	3:10 Lab 

	5:00 End for day

	Tuesday, July 20:  

	8:00am  Bus departs Tower Inn to EMSL Building

	8:30  Correlated Methods 
	MP2, MCSCF, CI, CCSD(T)

	9:00  Molecular Dynamics 
		Classical MD - functionality; domain decomposition; file
structure; 
		example calculations
			QMD - functionality
			QM/MM - functionality

	10:00 Break

	10:10  Using the IBM-SP
	logging on; loadl commands; NWChem job script 

	11:10  Users wrap-up

	11:40  Lunch Break

	1:00  SDM

	1:30  Optional Lab

	5:00  End for day

Don Jones, Ph.D.  Technical Group Leader
MSCF Scientific Consulting
Environmental Molecular Science Laboratory
Pacific Northwest National Laboratory
3335 Q Ave, MS K8-91
Richland, WA  99352
Phone:  509-376-7966			Email:  [email-masked]
FAX:    509-376-0420			Web: www.emsl.pnl.gov