Interacting with running calculations

It is possible to interact with running calculations.

After each report loop, HANDE checks for the existence of the file HANDE.COMM in the current working directory for all processors. If HANDE.COMM exists, then the file is read and any modified parameters are then used for the rest of the calculation. HANDE.COMM is deleted after it is read in to prevent it from being detected on subsequent report loops and to enable multiple interactions with a running calculation.

HANDE.COMM is a lua script, in a similar fashion to the input file, but has a much more restricted range of options. Options which can be set or modified are:


type: boolean.

End the calculation immediately but still perform any post-processing (e.g. dumping out a restart file). This is useful for cleanly terminating a converged calculation or cleanly stopping a calculation before the walltime is reached to allow it to be restarted.

The script in the tools subdirectory is useful for running HANDE on a queueing system as it writes softexit = true to HANDE.COMM a certain amount of time before the walltime is reached.


type: boolean or integer.

If true or set to an integer, restart files will be written out at the end of the calculation, with the index given by the integer if supplied. See restart options for more iformation. This overwrites the value (if any) given to write in the restart table set in the input file. Note that warnings relating to restart files (e.g. blocking on the fly information not stored) will not be printed.


type: float.

Change the timestep to be used.


type: integer.

Change the number of particles to be reached before the calculation starts varying the shift. Meaningless if the calculation has already started varying the shift. If smaller than the current population (or negative) then the shift is immediately allowed to vary.


type: float or 1D vector of floats.

Adjust the current value of the shift. If the calculation has already entered variable shift mode then the shift will still be updated every report cycle, otherwise this is equivalent to changing the initial_shift value.

Passing a single value such as:

shift = -1

sets the shift in all spaces to the specified value. Different spaces can be modified separately by passing in a vector. For example:

shift = { -1, -2 }

sets the shift in the first space to -1, in the second space to -2 and leaves it unmodified in all other spaces.