From NWChem
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| 2:19:08 PM PDT - Fri, Apr 27th 2012 |
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Thanks for the reply... in the meantime I read enough to figure out creating a new calculation under Organizer was the way to go. OTOH, it was not obvious at first HOW to create a new calc 
That is, my organizer window had no menus at the top, but a right-click brought up the contextual menu.
Unfortunately, I then got an error when I tried to start a new calc (in the bottom pane of the organizer window, something about not being able to complete the action.)
Since I was blundering my way through installing both the Virtual Ubuntu machine AND installing ECCE, I've taken the nuclear option and trashed the entire virtual machine and am restarting from scratch. I believe I have a better handle on the entire process and a clean install is the way to go.
Incidentally, for jollies I tried directly running the binary nwchem installed as part of the ECCE install. That is, from the command line (% ./ecce-v6.3/apps/bin...../nwchem test.nw)
Unfortunately I got an error about a missing gFortran shared library. I'm hoping installing gFortran in Ubuntu will resolve that.
Thanks again, and it's nice to know someone is reading these lists!
Don Berry
PS since I was about to delete the entire Ubuntu "box", I truly regret not typing the following, just to say I had done it:
cd /; sudo rm -rf *
Have a nice weekend.
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