Difference between revisions of "List of output files for PATHSAMPLE"
import>Mp466 |
import>Dw34 |
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odata.connect - OPTIM data file for CONNECT run |
odata.connect - OPTIM data file for CONNECT run |
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| − | odata.new.<n> - files generated by |
+ | odata.new.<n> - files generated by OPTIM for restarting from that point |
| − | odata.<n> - |
+ | odata.<n> - OPTIM input file created by pathsample |
| − | min.data.info.<n> - coordinate input files for OPTIM |
+ | min.data.info.<n> - coordinate input files for input minima created by OPTIM for PATHSAMPLE |
| − | path.info.data.<n> - min.ts.min triple with frequencies, and structures |
+ | path.info.data.<n> - min.ts.min triple with frequencies, and structures created by OPTIM for PATHSAMPLE |
nodes.info - processor addresses for a distributed memory machine |
nodes.info - processor addresses for a distributed memory machine |
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ts.data -- transition states |
ts.data -- transition states |
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| − | <file>.fastest -- data for the fastest connection of the database |
+ | <file>.fastest -- GT data for the fastest connection of the database |
| − | <file>.regrouped -- |
+ | <file>.regrouped -- data after regrouping into free energy groups |
| − | <file>.retained -- |
+ | <file>.retained -- stationary point data retained after pruning via RETAINSP keyword |
| − | <file>.removed -- |
+ | <file>.removed -- stationary point data retained after pruning via REMOVESP keyword |
points.min, points.ts -- unformatted direct access file versions of min.data and ts.data |
points.min, points.ts -- unformatted direct access file versions of min.data and ts.data |
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'''Misc''' |
'''Misc''' |
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| + | ts.attempts -- records TS where short cut paths have already been completed |
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| − | ts.attempts |
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| + | commit.data -- committor probabilities for the minima |
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| − | commit.data |
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| + | pairs.data -- record of connection attempts already performed |
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| − | pairs.data |
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| − | |||
| − | min.done |
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| + | min.done -- record of minima from UNTRAP runs |
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Revision as of 17:44, 17 July 2008
under construction
Structures
start.<n> input coordinate files for OPTIM generated via pathsample
finish.<n> input coordinate files for OPTIM generated via pathsample
Input
pathdath - file for pathsample
pathdata.change - file read in during pathsample run to change parameters whilst the job is running
odata.start - OPTIM data file for initial frequency calc for start file
odata.finish - OPTIM data file for initial frequency calc for finish file
odata.connect - OPTIM data file for CONNECT run
odata.new.<n> - files generated by OPTIM for restarting from that point
odata.<n> - OPTIM input file created by pathsample
min.data.info.<n> - coordinate input files for input minima created by OPTIM for PATHSAMPLE
path.info.data.<n> - min.ts.min triple with frequencies, and structures created by OPTIM for PATHSAMPLE
nodes.info - processor addresses for a distributed memory machine
Output
OPTIM.connect.<n> - output from OPTIM runs
min.A, min.B and min.data -- A, B and intermediate minima, respectively
ts.data -- transition states
<file>.fastest -- GT data for the fastest connection of the database
<file>.regrouped -- data after regrouping into free energy groups
<file>.retained -- stationary point data retained after pruning via RETAINSP keyword
<file>.removed -- stationary point data retained after pruning via REMOVESP keyword
points.min, points.ts -- unformatted direct access file versions of min.data and ts.data
Misc
ts.attempts -- records TS where short cut paths have already been completed
commit.data -- committor probabilities for the minima
pairs.data -- record of connection attempts already performed
min.done -- record of minima from UNTRAP runs
--mp466 10:31, 8 July 2008 (BST)