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Limited execution
STOPAFTER programpart
programpart
Must be a predefined
name associated with a (major) part of the program With this key you tell adf
to terminate the job after the named program part has been executed.
A
survey of the recognized names with a brief explanation follows below. The
program parts are listed in order of execution: by taking a name further down
the list you execute a larger part of the program.
init
initialization
procedure, input reading and printing of the output header with the job
identification.
input
input-reading module.
geomet
geometry section:
organization of atoms in types of atoms and fragments, checks of the
actual fragments against information on the attached fragment files.
config
electronic
configuration (if not determined only by the SCF
procedure), printout of symmetry subspecies.
mainsy
generation of symmetry
information, representation matrices, etc.
symfit
construction of symmetry
adapted fit functions.
cblock
generation of
integration points and the distribution of them in the blocks that control the
internally used segmented vectorization loops.
engrad
Relevant only in an optimization calculation.
Engrad calculates energy gradients. The geometry is not yet updated and no
printing of convergence tests and new coordinates is carried out.
geopt
This routine evaluates energy gradients and updates
the geometry accordingly; it also prints the convergence tests and the computed
new coordinates. Compare 'stopafter engrad'.
forcematrix
in a Frequencies run,
terminate the calculation when all displacements have been done and before any
further processing of the computed hessian, such as the determination of normal
modes, takes place.
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