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.
