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

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import>Em427
import>Mp466
 
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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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1.5. Backup points.* min.data, and ts.data files.
   
 
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.
   
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3. In ''pathdata'' add the following line ADDPATH path.info.<N> and set CYCLE 0. ADDTRIPLE must be included.
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3. In ''pathdata'' the following keywords must be present:
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ADDTRIPLE
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ADDPATH ''path.info.<n>''
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DIJINITCONTFLY 2
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CYCLES 0
   
 
4. Resubmit the PATHSAMPLE run.
  
4. Resubmit the PATHSAMPLE run.
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--[[User:mp466|mp466]] 21:16, 21 October 2008 (BST)

Latest revision as of 14:47, 9 July 2009

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.

1.5. Backup points.* min.data, and ts.data files.

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

3. In pathdata the following keywords must be present: 

ADDTRIPLE
ADDPATH path.info.<n>
DIJINITCONTFLY 2
CYCLES 0

4. Resubmit the PATHSAMPLE run. --mp466 21:16, 21 October 2008 (BST)

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