fix halt command


fix ID group-ID halt N attribute operator avalue keyword value ...
  • ID, group-ID are documented in fix command

  • halt = style name of this fix command

  • N = check halt condition every N steps

  • attribute = bondmax or tlimit or v_name

    bondmax = length of longest bond in the system
    tlimit = elapsed CPU time
    v_name = name of equal-style variable
  • operator = “<” or “<=” or “>” or “>=” or “==” or ”!=” or “|^”

  • avalue = numeric value to compare attribute to

  • zero or more keyword/value pairs may be appended

  • keyword = error or message

    error value = hard or soft or continue
    message value = yes or no


fix 10 all halt 1 bondmax > 1.5
fix 10 all print 10 v_myCheck != 0 error soft


Check a condition every N steps during a simulation run. N must be >= 1. If the condition is met, exit the run immediately. In this context a “run” can be dynamics or minimization iterations, as specified by the run or minimize command.

The specified group-ID is ignored by this fix.

The specified attribute can be one of the options listed above, namely bondmax or tlimit, or an equal-style variable referenced as v_name, where “name” is the name of a variable that has been defined previously in the input script.

The bondmax attribute will loop over all bonds in the system, compute their current lengths, and set attribute to the longest bond distance.

The tlimit attribute queries the elapsed CPU time (in seconds) since the current run began, and sets attribute to that value. This is an alternative way to limit the length of a simulation run, similar to the timer timeout command. There are two differences in using this method versus the timer command option. The first is that the clock starts at the beginning of the current run (not when the timer or fix command is specified), so that any setup time for the run is not included in the elapsed time. The second is that the timer invocation and syncing across all processors (via MPI_Allreduce) is not performed once every N steps by this command. Instead it is performed (typically) only a small number of times and the elapsed times are used to predict when the end-of-the-run will be. Both of these attributes can be useful when performing benchmark calculations for a desired length of time with minmimal overhead. For example, if a run is performing 1000s of timesteps/sec, the overhead for syncing the timer frequently across a large number of processors may be non-negligble.

Equal-style variables evaluate to a numeric value. See the variable command for a description. They calculate formulas which can involve mathematical operations, atom properties, group properties, thermodynamic properties, global values calculated by a compute or fix, or references to other variables. Thus they are a very general means of computing some attribute of the current system. For example, the following “bondmax” variable will calculate the same quantity as the hstyle = bondmax option.

compute         bdist all bond/local dist
compute         bmax all reduce max c_bdist
variable        bondmax equal c_bmax

Thus these two versions of a fix halt command will do the same thing:

fix 10 all halt 1 bondmax > 1.5
fix 10 all halt 1 v_bondmax > 1.5

The version with “bondmax” will just run somewhat faster, due to less overhead in computing bond lengths and not storing them in a separate compute.

The choice of operators listed above are the usual comparison operators. The XOR operation (exclusive or) is also included as “|^”. In this context, XOR means that if either the attribute or avalue is 0.0 and the other is non-zero, then the result is “true”. Otherwise it is “false”.

The specified avalue must be a numeric value.

The optional error keyword determines how the current run is halted. If its value is hard, then LAMMPS will stop with an error message.

If its value is soft, LAMMPS will exit the current run, but continue to execute subsequent commands in the input script. However, additional run or minimize commands will be skipped. For example, this allows a script to output the current state of the system, e.g. via a write_dump or write_restart command.

If its value is continue, the behavior is the same as for soft, except subsequent subsequent run or minimize commands are executed. This allows your script to remedy the condition that triggered the halt, if necessary. Note that you may wish use the unfix command on the fix halt ID, so that the same condition is not immediately triggered in a subsequent run.

The optional message keyword determines whether a message is printed to the screen and logfile when the halt condition is triggered. If message is set to yes, a one line message with the values that triggered the halt is printed. If message is set to no, no message is printed; the run simply exits. The latter may be desirable for post-processing tools that extract thermodyanmic information from log files.

Restart, fix_modify, output, run start/stop, minimize info:

No information about this fix is written to binary restart files. None of the fix_modify options are relevant to this fix. No global or per-atom quantities are stored by this fix for access by various output commands. No parameter of this fix can be used with the start/stop keywords of the run command. This fix is not invoked during energy minimization.




The option defaults are error = hard and message = yes.