Adding partially finished OPTIM stationary points to a PATHSAMPLE database
Revision as of 05:48, 11 September 2008 by import>Mp466
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 pathdat add the following line ADDPATH path.info.<N> and set CYCLE 0. ADDTRIPLE must be included.
4. Resubmit the PATHSAMPLE run.