Difference between revisions of "List of output files for PATHSAMPLE"
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start.<n> input coordinate files for OPTIM generated via pathsample |
start.<n> input coordinate files for OPTIM generated via pathsample |
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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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| + | path.<n>.xyz -- path coordinates for path <n> in Xmakemol format produced with debugging on |
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| + | path.xyz -- total path coordinates in Xmakemol format produced with debugging on |
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| + | energies -- ????? |
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'''Misc''' |
'''Misc''' |
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min.done -- record of minima from UNTRAP runs |
min.done -- record of minima from UNTRAP runs |
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| + | redopoints -- ????? |
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Revision as of 21:49, 1 August 2008
Input 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
path.<n>.xyz -- path coordinates for path <n> in Xmakemol format produced with debugging on
path.xyz -- total path coordinates in Xmakemol format produced with debugging on
energies -- ?????
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
redopoints -- ?????
--mp466 10:31, 8 July 2008 (BST)