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explain in more detail the handling of error checking for numerical inputs

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Axel Kohlmeyer 2017-02-02 11:58:12 -05:00
parent 997142a4c1
commit 6595fde0a1
1 changed files with 19 additions and 7 deletions
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26
doc/src/Section_errors.txt
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@ -22,7 +22,7 @@ either conceptually, or as printed out by the program.
12.1 Common problems :link(err_1),h4
If two LAMMPS runs do not produce the same answer on different
If two LAMMPS runs do not produce the exact same answer on different
machines or different numbers of processors, this is typically not a
bug. In theory you should get identical answers on any number of
processors and on any machine. In practice, numerical round-off can
@ -80,12 +80,24 @@ order. If you mess this up, LAMMPS will often flag the error, but it
may also simply read a bogus argument and assign a value that is
valid, but not what you wanted. E.g. trying to read the string "abc"
as an integer value of 0. Careful reading of the associated doc page
for the command should allow you to fix these problems. Note that
some commands allow for variables to be specified in place of numeric
constants so that the value can be evaluated and change over the
course of a run. This is typically done with the syntax {v_name} for
a parameter, where name is the name of the variable. This is only
allowed if the command documentation says it is.
for the command should allow you to fix these problems. In most cases,
where LAMMPS expects to read a number, either integer or floating point,
it performs a stringent test on whether the provided input actually
is an integer or floating-point number, respectively, and reject the
input with an error message (for instance, when an integer is required,
but a floating-point number 1.0 is provided):
ERROR: Expected integer parameter in input script or data file :pre
Some commands allow for using variable references in place of numeric
constants so that the value can be evaluated and may change over the
course of a run. This is typically done with the syntax {v_name} for a
parameter, where name is the name of the variable. On the other hand,
immediate variable expansion with the syntax ${name} is performed while
reading the input and before parsing commands,
NOTE: Using a variable reference (i.e. {v_name}) is only allowed if
the documentation of the corresponding command explicitly says it is.
Generally, LAMMPS will print a message to the screen and logfile and
exit gracefully when it encounters a fatal error. Sometimes it will