Reporting NWChem problems

# Java reporting tool for NWChem

There is a new tool developed by Danielle Farrar for reporting NWChem problems. You can invoke this tool on mpp1 by typing:

/u/nwchem/bin/report

This sets the environment so that java will work for you and then runs the java application.

Note that you will need to make sure that your DISPLAY variable is set correctly on mpp1 (i.e. setenv DISPLAY your.hostname:0.0) and that you are allowing X windows on your local machine (i.e. xhost + mpp1.emsl.pnl.gov).

If you put a file "nwchemsupport" in your home directory with your proper email address (e.g., david.dixon@pnl.gov) this tool will automatically pick this up as your preferred email address for this tool. You may link this file to your .forward if you like:

ln -s .forward nwchemsupport

The tool looks very much like the NWChem support queue web page but there is something extra. The tool allows you to attach your input file, output file and an additional file (your error file on mpp1) to the message. The attachment mechanism uses the standard file browsing mechanisms you are used to with java and other GUIs.

Using this tool will help the NWChem staff better serve your needs.

For users inside PNNL:
This tool is available as well from AFS on your workstations. It has only been tested for the SUNs but should work with any workstation that has DFS mounted. We use the 1.1.3 java tools in DFS land on the suns.

/msrc/proj/nwchem/bin/report

will set your java environment and run the application for you.

For users outside PNNL:
This tool is available for the offsite contact person for NWChem. (Remember that support is not provided for general users of NWChem who are not PNNL collaborators.) The report tool is available in the standard distribution of NWChem. Java 1.1 will be needed since the tool is based on that version of the java.awt event handling.

Created by Theresa Windus
Last modified: November 18, 1998