From NWChem
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Gets Around
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| 2:49:00 PM PDT - Thu, May 31st 2012 |
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By the way, in looking back at your older ECCE posts on your blog, on May 7 you had issues upgrading from ECCE 6.2 to 6.3 in regards to ECCE not being able to find scripts it needed to generate input files such as creating basis sets. Your solution was the manual way for something that is a basic part of ECCE setup for users (maybe you've since figured this out). There is a $ECCE_HOME/scripts/runtime_setup.sh sh/bash environment setup script that you can invoke to set up the paths as needed. This is documented in the list of steps needed when you install ECCE after it is done extracting the distribution right before the install finishes. When you actually invoke ecce then the rest of the environment (such as putting the scripts/parsers directory in the path) is done by the ecce_env script.
Another feature that may or may not be useful to you with this special node that is setup with a higher ulimit for submitting your ECCE jobs is that ECCE has a "hop" feature that lets it go from a main login node on a machine to other nodes before actually running commands (e.g. submitting jobs). If you look at the $ECCE_HOME/siteconfig/CONFIG-Examples/CONFIG.mpp2 file, you'll see this "frontendMachine" directive that is what is used to do this. I'm thinking this might allow you to skip the port redirect options with ssh and just "hop" to your special node from regular login node on the compute host. But, I don't think I'd worry about it if what you have now is working fine.
Gary
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