Difference between revisions of "Adding partially finished OPTIM stationary points to a PATHSAMPLE database"
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import>Mp466 |
import>Em427 |
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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. |
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− | 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 |
+ | 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 16:57, 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.