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.