Subject: Tutorial on NWChem & ecce' at PNNL on March 23-25

From: [email-masked] (Robert A Eades)
Date: Thu, 05 Mar 1998 11:19:09 -0800

What:         Tutorial on NWChem and ecce'
When:         March 23-25, 1998
Where:        William R. Wiley Environmental Molecular Sciences Laboratory
              at the Pacific Northwest National Laboratory, Richland, WA

Registration Deadline:  Monday, March 16, 1998
Registration Fee:       None

More information can be found on the web at:

Tutorial - http://www.emsl.pnl.gov:2080/docs/nwchem/tutorial/train.html
NWChem - http://www.emsl.pnl.gov:2080/docs/nwchem/nwchem.html
ecce' - http://www.emsl.pnl.gov:2080/docs/ecce/ecce.html
MSCF - http://www.emsl.pnl.gov:2080/capabs/mscf.html
EMSL - http://www.emsl.pnl.gov/

If you or any members of your research team are interested in attending this
tutorial please take a few moments to fill out and return the enclosed
information request form.  Attendance is limited, so please return the
registration form no later than March 16, 1998.  Attendees MUST be registered by
March 16 in order to obtain a PNNL visitor badge.

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;
$59.00 double. Please call the hotel directly before March 6, referencing
"NWChem" to make your reservations.  After March 6, the rate is not guaranteed
to be available.  The hotel offers shuttle service to and from the Pasco, WA
airport.  PNNL has arranged additional transportation between the Lab and the
Tower Inn.  

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NWChem/ecce' Tutorial Registration
March 23-25, 1998
PNNL, EMSL Building

Please complete (printed legibly or typed) the following and fax back to 
Becky Wattenburger at (509) 375-6631 by March 16, 1998.   Late submissions will
not be honored.

Full name:

Date of birth:

Place of birth:

Citizenship:

Social Security number:

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

Business Address:

Phone:                    Fax:                    email:

Select one of the Tuesday March 24 afternoon sessions:
 (  )  NWChem Developers  training
 (  )  eccé/NWChem  Lab session
 (  )  Depart for home (specify your flight time:                 )

Will you be staying for the optional Wednesday, March 25 lab session?       
 (  )  Yes
 (  )  No

For lodging accommodations, please contact the 
Best Western Tower Inn on (509) 946-4121 FAX (509) 946-2222.  Rates are $50.00
single, $59.00 double.  Please reference "NWChem" to receive the special rates,
again by March 6.  Tower Inn provides a shuttle service to and from the airport.
The specified rates are not guaranteed to be available after March 6.

Transportation to and from PNNL to this hotel will be provided.

Contact:
Becky Wattenburger
WR Wiley Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
509-375-6450/509-375-6631 (FAX)
[email-masked]

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DRAFT AGENDA:  NWChem/ecce' Tutorial

Sunday, March 22

5:45 PM   Bus departs Tower Inn for Reception at Bookwalter Winery

6:00 PM   Reception at Bookwalter Winery

8:00 PM   Bus departs Bookwalter Winery for Tower Inn

Monday, March 23  

7:45am  Bus departs Tower Inn to EESB building for badging

8:20    Walk to EMSL Building Training Room

Users Training

8:30    NWChem Introduction (JA Nichols)
        functionality; targets; expectations; supported platforms; user support; 
        WWW pages

9:10    ecce' Introduction (DK Gracio)
        functionality; targets; expectations; supported platforms; user support; 
        WWW pages

9:50    NWChem input (RA Kendall)   
        input file structure: start, continue & restart, memory, title, print &
        noprint, set & unset, stop, task, charge, geometry, basis & ecp

10:50   Coffee Break 

11:00   SCF & DFT (RJ Harrison & JA Nichols)

11:30   Optimization & Properties (M Dupuis)
        optimization; properties; esp; nbo

12:15   Lunch - EMSL Dining Room

1:15    ecce' Input (KL Schuchardt & GD Black)
        calc. manager; builder; calc. editor; basis set

2:15    ecce'  (KL Schuchardt & DK Gracio)
        machine browser; launcher; calc. viewer; calc. browser
    
3:15    Introduction to User Services (DR Jones)

3:30    Lab (all)

6:00    Depart EMSL for dinner at Red Robin

Tuesday, March 24  

8:00am  Bus departs Tower Inn to EMSL Building

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

9:00    GAPSS (AC Hess)

9:30    Molecular Dynamics (TP Straatsma)
        Classical MD - functionality; domain decomposition; file structure; 
        example calculations
        QMD - functionality
        QM/MM - functionality

10:30   Coffee Break

10:40   Using the IBM-SP (RA Kendall)
        logging on; loadl commands; NWChem job script 

11:40   Users wrap-up

12:15   Lunch - EMSL Dining Room

Developers Training/Optional User Lab

1:00    NWChem architecture (RJ Harrison)
        code structure; distributed data; tools: ga, ma

1:30    NWChem API's (RA Kendall)
        task, input, module; example including new module

2:30    NWChem tools (RJ Harrison)
        example using tools: ga, ma, etc

3:30    NWChem build (RJ Harrison)
        makefile structure

4:00    NWChem future developments (JA Nichols)

4:30    Developers wrap-up Q&A session (all)

5:00    Lab (all)

6:00    Depart to Tower Inn (no dinner plans)

Wednesday, March 25

9:00 - 4:00  Optional lab day

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