Adding partially finished OPTIM stationary points to a PATHSAMPLE database

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Revision as of 16:57, 1 October 2008 by import>Em427
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Sometimes a PATHSAMPLE run will end before all of the identified stationary points have been integrated into the databases files. These file can be found in the /scratch directories can be found under /nodescratch/compXX/$USER. More information on the /nodescratch directories is available under /info/mek-quake.txt.

1. Kill any PATHSAMPLE job operating in the directory of focus.

2. Copy the relavent path.info.<N> files from /nodescratch in the directory of interest.

3. In pathdata add the following line ADDPATH path.info.<N> and set CYCLE 0. ADDTRIPLE must be included.

4. Resubmit the PATHSAMPLE run.