(This document covers Ecce version 2.1.)

Ecce - Extensible Computational Chemistry Environment - is a problem-solving environment for computational chemistry being developed at PNNL that provides a graphical user interface, scientific visualization tools, and the underlying data management framework enabling scientists to set up calculations and store, retrieve, and analyze the data produced by computational chemistry studies. Ecce is composed of a suite of distributed client/server UNIX based X Window System applications seamlessly integrated together. The resulting environment enables users to transparently utilize complex computational modeling software and to access high-performance compute resources from their desktop workstations. The Ecce software architecture is based on an object-oriented chemistry data model to support the management of computational and experimental molecular data.

For more information see the Ecce website at: http://www.emsl.pnl.gov/docs/

Ecce resides on Corona and is configured to support Gaussian98, NWChem and Amica on all CHPC computer platforms where these computational chemistry codes are installed. Refer to the CHPC web pages on the individual packages to obtain this information. Tools for users to add local compute machines are available in Ecce.

• Platform: Corona (Sun Ultra-2 workstation)
• Location: /uufs/corona/host/pkg/ecce

To run Ecce you must have an account on corona (send a request to issues@chpc.utah.edu) and you must be a registered Ecce user (contact Anita Orendt in person at 412 INSCC or by phone at 7-9434). You will need to access via a X-server program that supports OpenGL (Sun workstations with Creator3D graphics hardware, SGI workstations with OpenInventor software, PCs with Exceed 3D) The necessary version of Exceed can be obtained through the Office of Software Licenses (see http://www.osl.utah.edu for information). Ecce will not work with Exceed 6.0 or 6.1.

Once you are on corona and have made sure your display is properly set:

• setenv ECCE_HOME /uufs/corona/host/pkg/ecce
• source $ECCE_HOME/scripts/runtime_setup
• ecce

You will be prompted for a passphrase. This phrase must be a four- to eight-character long password that can be anything you want it to be; it acts as a protection for the files you created on the database and machine configurations/preferences/passwords. If you forget it you can just hit new but this will cause the lost of your stored data, preferences, and configurations; the configurations will need to be redone before you can use Ecce to launch jobs. The first time you access (or if you change your passphrase) you will be prompted for your Ecce username and password that you get when you registered as an Ecce user.

This should open the Ecce Gateway with five modules: Calculation Manager, Builder, Basis Set Tool, Machine Browser, and Periodic Table. There is also a place to set preferences and a help utility that starts Netscape. In the help documentation there are step-by-step examples on using the various features of Ecce. Do not use the feedback option or contact the PNNL site directly; instead contact Anita Orendt with questions/problems at 587-9434 or at orendt@chpc.utah.edu.

One note specific to our installation of Ecce: On icebox runs, you need to specify your icebox job qos (1 for <72 hours access to CHPC nodes or <24hrs on other nodes; your group qos for unlimited access to nodes owned by your group) in the Account Allocation field...if it is blank you will get an error indication that this field must be filled and the job will not be launched. This will add the statement #PBS -w qos to the batch script. You are responsible for making sure that your time request is consistent with the qos request, just as you are when you submit jobs without using Ecce.