2.5 Stopping a run: Files abort_scf and abort_opt

Sometimes, you may wish to stop a running FHI-aims calculation prematurely, but in an organized way.

Of course, with any running instance of FHI-aims, there is always the option to stop a run by invoking the Unix ’kill’ command on every single running ’aims’ process, and this will normally end the run right where it is.

To obtain a slightly more civilized stop (to allow the code to finish in a defined location and stop after writing some more output), you may instead create one of two specific files:

1. 1.

   abort_scf

2. 2.

   abort_opt

The code simply checks for the existence of either of these files periodically. No input is needed. Thus, simply change to the directory in which the code is running, and type (at the command line)

  touch abort_scf

or

  touch abort_opt

After a while, the run will stop.

The existence of abort_scf will stop the code after the current s.c.f. iteration is finished, i.e., the solution of the Kohn-Sham equations will not be self-consistent even for the present geometry.

The existence of abort_opt will stop the code after the current s.c.f. cycle is converged during a geometry relaxation, i.e., the electronic structure will be converged for the present geometry, but the forces will not be zero.

In either case, the stop of FHI-aims will not happen immediately. Depending on the nature of the run, it may take quite some time until the ’abort’ takes effect, since the code needs to reach the appropriate state first. If you are interested in an immediate stop, the Unix ’kill’ command is still your best bet.

One can also envision numerous refinements or alternative scenarios where an ’abort’ file could be useful. If you really need such a case, please create the appropriate check where you need it. If it does the trick for you, we will be happy to incorporate the change into the mainline version of FHI-aims.