Adding partially finished OPTIM stationary points to a PATHSAMPLE database: Difference between revisions

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1. Kill any PATHSAMPLE job operating in the directory of focus.
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.
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.
3. In ''pathdata'' add the following line ADDPATH path.info.<N> and set CYCLE 0. ADDTRIPLE must be included.


4. Resubmit the PATHSAMPLE run.
4. Resubmit the PATHSAMPLE run.

Revision as of 15:57, 1 October 2008

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.

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