if command

Syntax

if boolean then t1 t2 ... elif boolean f1 f2 ... elif boolean f1 f2 ... else e1 e2 ...
  • boolean = a Boolean expression evaluated as TRUE or FALSE (see below)
  • then = required word
  • t1,t2,...,tN = one or more LAMMPS commands to execute if condition is met, each enclosed in quotes
  • elif = optional word, can appear multiple times
  • f1,f2,...,fN = one or more LAMMPS commands to execute if elif condition is met, each enclosed in quotes (optional arguments)
  • else = optional argument
  • e1,e2,...,eN = one or more LAMMPS commands to execute if no condition is met, each enclosed in quotes (optional arguments)

Examples

if "${steps} > 1000" then quit
if "${myString} == a10" then quit
if "$x <= $y" then "print X is smaller = $x" else "print Y is smaller = $y"
if "(${eng} > 0.0) || ($n < 1000)" then &
  "timestep 0.005" &
elif $n<10000 &
  "timestep 0.01" &
else &
  "timestep 0.02" &
  "print 'Max step reached'"
if "${eng} > ${eng_previous}" then "jump file1" else "jump file2"

Description

This command provides an if-then-else capability within an input script. A Boolean expression is evaluated and the result is TRUE or FALSE. Note that as in the examples above, the expression can contain variables, as defined by the variable command, which will be evaluated as part of the expression. Thus a user-defined formula that reflects the current state of the simulation can be used to issue one or more new commands.

If the result of the Boolean expression is TRUE, then one or more commands (t1, t2, ..., tN) are executed. If it is FALSE, then Boolean expressions associated with successive elif keywords are evaluated until one is found to be true, in which case its commands (f1, f2, ..., fN) are executed. If no Boolean expression is TRUE, then the commands associated with the else keyword, namely (e1, e2, ..., eN), are executed. The elif and else keywords and their associated commands are optional. If they aren’t specified and the initial Boolean expression is FALSE, then no commands are executed.

The syntax for Boolean expressions is described below.

Each command (t1, f1, e1, etc) can be any valid LAMMPS input script command, except an include command, which is not allowed. If the command is more than one word, it must enclosed in quotes, so it will be treated as a single argument, as in the examples above.

Note

If a command itself requires a quoted argument (e.g. a print command), then double and single quotes can be used and nested in the usual manner, as in the examples above and below. See Section 3.2 of the manual for more details on using quotes in arguments. Only one of level of nesting is allowed, but that should be sufficient for most use cases.

Note that by using the line continuation character “&”, the if command can be spread across many lines, though it is still a single command:

if "$a < $b" then &
  "print 'Minimum value = $a'" &
  "run 1000" &
else &
  'print "Minimum value = $b"' &
  "minimize 0.001 0.001 1000 10000"

Note that if one of the commands to execute is quit, as in the first example above, then executing the command will cause LAMMPS to halt.

Note that by jumping to a label in the same input script, the if command can be used to break out of a loop. See the variable delete command for info on how to delete the associated loop variable, so that it can be re-used later in the input script.

Here is an example of a loop which checks every 1000 steps if the system temperature has reached a certain value, and if so, breaks out of the loop to finish the run. Note that any variable could be checked, so long as it is current on the timestep when the run completes. As explained on the variable doc page, this can be insured by including the variable in thermodynamic output.

variable myTemp equal temp
label loop
variable a loop 1000
run 1000
if "${myTemp} < 300.0" then "jump SELF break"
next a
jump SELF loop
label break
print "ALL DONE"

Here is an example of a double loop which uses the if and jump commands to break out of the inner loop when a condition is met, then continues iterating thru the outer loop.

label       loopa
variable    a loop 5
  label     loopb
  variable  b loop 5
  print     "A,B = $a,$b"
  run       10000
  if        "$b > 2" then "jump SELF break"
  next      b
  jump      in.script loopb
label       break
variable    b delete
next        a
jump        SELF loopa

The Boolean expressions for the if and elif keywords have a C-like syntax. Note that each expression is a single argument within the if command. Thus if you want to include spaces in the expression for clarity, you must enclose the entire expression in quotes.

An expression is built out of numbers (which start with a digit or period or minus sign) or strings (which start with a letter and can contain alphanumeric characters or underscores):

0.2, 100, 1.0e20, -15.4, etc
InP, myString, a123, ab_23_cd, etc

and Boolean operators:

A == B, A != B, A < B, A <= B, A > B, A >= B, A && B, A || B, A |^ B, !A

Each A and B is a number or string or a variable reference like $a or ${abc}, or A or B can be another Boolean expression.

If a variable is used it can produce a number when evaluated, like an equal-style variable. Or it can produce a string, like an index-style variable. For an individual Boolean operator, A and B must both be numbers or must both be strings. You cannot compare a number to a string.

Expressions are evaluated left to right and have the usual C-style precedence: the unary logical NOT operator ”!” has the highest precedence, the 4 relational operators “<”, “<=”, “>”, and “>=” are next; the two remaining relational operators “==” and ”!=” are next; then the logical AND operator “&&”; and finally the logical OR operator “||” and logical XOR (exclusive or) operator “|^” have the lowest precedence. Parenthesis can be used to group one or more portions of an expression and/or enforce a different order of evaluation than what would occur with the default precedence.

When the 6 relational operators (first 6 in list above) compare 2 numbers, they return either a 1.0 or 0.0 depending on whether the relationship between A and B is TRUE or FALSE. When the 6 relational operators compare 2 strings, they also return a 1.0 or 0.0 for TRUE or FALSE, but the comparison is done by the C function strcmp().

When the 3 logical operators (last 3 in list above) compare 2 numbers, they also return either a 1.0 or 0.0 depending on whether the relationship between A and B is TRUE or FALSE (or just A). The logical AND operator will return 1.0 if both its arguments are non-zero, else it returns 0.0. The logical OR operator will return 1.0 if either of its arguments is non-zero, else it returns 0.0. The logical XOR operator will return 1.0 if one of its arguments is zero and the other non-zero, else it returns 0.0. The logical NOT operator returns 1.0 if its argument is 0.0, else it returns 0.0. The 3 logical operators can only be used to operate on numbers, not on strings.

The overall Boolean expression produces a TRUE result if the result is non-zero. If the result is zero, the expression result is FALSE.


Restrictions

none