List of output files for PATHSAMPLE

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 pathsample for OPTIM

min.data.info.<n> - coordinate input files for OPTIM from PATHSAMPLE

path.info.data.<n> - min.ts.min triple with frequencies, and structures

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 -- data for the fastest connection of the database

<file>.regrouped -- ??

<file>.retained -- ??

<file>.removed -- ??

points.min, points.ts -- unformatted direct access file versions of min.data and ts.data

Misc

ts.attempts

commit.data

pairs.data

min.done

--mp466 10:31, 8 July 2008 (BST)