fix halt command

Syntax

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 = hstyle or v_name

    hstyle = bondmax
v_name = name of equal-style variable

  • operator = “<” or “<=” or “>” or “>=” or “==” or ”!=” or “|^”

  • avalue = numeric value to compare attribute to

  • string = text string to print with optional variable names

  • zero or more keyword/value pairs may be appended

  • keyword = error

    error value = hard or soft or continue

Examples

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

Description

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 hstyle options listed above, 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 only hstyle option currently implemented is bondmax. This will loop over all bonds in the system, compute their current lengths, and set attribute to the longest bond distance.

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.

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.

Restrictions

none

Default

The option defaults are error = hard.