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rLAMMPS lammps
thermo_modify.html
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<HTML>
<CENTER><A
HREF =
"http://lammps.sandia.gov"
>
LAMMPS WWW Site
</A>
-
<A
HREF =
"Manual.html"
>
LAMMPS Documentation
</A>
-
<A
HREF =
"Section_commands.html#comm"
>
LAMMPS Commands
</A>
</CENTER>
<HR>
<H3>
thermo_modify command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
thermo_modify keyword value ...
</PRE>
<UL><LI>
one or more keyword/value pairs may be listed
<LI>
keyword =
<I>
lost
</I>
or
<I>
norm
</I>
or
<I>
flush
</I>
or
<I>
line
</I>
or
<I>
format
</I>
or
<I>
temp
</I>
or
<I>
press
</I>
or
<I>
drot
</I>
or
<I>
grot
</I>
<PRE>
<I>
lost
</I>
value =
<I>
error
</I>
or
<I>
warn
</I>
or
<I>
ignore
</I>
<I>
norm
</I>
value =
<I>
yes
</I>
or
<I>
no
</I>
<I>
flush
</I>
value =
<I>
yes
</I>
or
<I>
no
</I>
<I>
line
</I>
value =
<I>
one
</I>
or
<I>
multi
</I>
<I>
format
</I>
values =
<I>
int
</I>
string or
<I>
float
</I>
string or M string
M = integer from 1 to N, where N = # of quantities being printed
string = C-style format string
<I>
window
</I>
value = N
N = number of previous print-outs to average over
<I>
temp
</I>
value = compute ID that calculates a temperature
<I>
press
</I>
value = compute ID that calculates a pressure
<I>
drot
</I>
value = compute ID that calculates rotational energy for dipolar atoms
<I>
grot
</I>
value = compute ID that calculates rotational energy for granular atoms
</PRE>
</UL>
<P><B>
Examples:
</B>
</P>
<PRE>
thermo_modify lost ignore flush yes
thermo_modify temp myTemp format 3 %15.8g
thermo_modify line multi format float %g
</PRE>
<P><B>
Description:
</B>
</P>
<P>
Set options for how thermodynamic information is computed and printed
by LAMMPS.
</P>
<P>
IMPORTANT NOTE: These options apply to the currently defined thermo
style (thermo_style
<I>
one
</I>
by default). When you specify a
<A
HREF =
"thermo_style.html"
>
thermo_style
</A>
command, all thermodynamic settings
are restored to their default values. Thus a thermo_style command
will wipe out any options previously specified by the
<A
HREF =
"thermo_modify.html"
>
thermo_modify
</A>
command.
</P>
<P>
The
<I>
lost
</I>
keyword determines whether LAMMPS checks for lost atoms
each time it computes thermodynamics and what it does if atoms are
lost. If the value is
<I>
ignore
</I>
, LAMMPS does not check for lost atoms.
If the value is
<I>
error
</I>
or
<I>
warn
</I>
, LAMMPS checks and either issues an
error or warning. The code will exit with an error and continue with
a warning. This can be a useful debugging option.
</P>
<P>
The
<I>
norm
</I>
keyword determines whether the thermodynamic print-out is
normalized by the number of atoms or is the total summed across all
atoms. Different unit styles have different defaults for this
setting.
</P>
<P>
The
<I>
flush
</I>
keyword invokes a flush operation after thermodynamic info
is written to the log file. This insures the output in that file is
current (no buffering by the OS), even if LAMMPS halts before the
simulation completes.
</P>
<P>
The
<I>
line
</I>
keyword determines whether thermodynamics will be printed
as a series of numeric values on one line or in a multi-line format
with 3 quantities with text strings per line and a dashed-line header
containing the timestep and CPU time. This modify option overrides
the
<I>
one
</I>
and
<I>
multi
</I>
thermo_style settings.
</P>
<P>
The
<I>
format
</I>
keyword sets the numeric format of individual printed
quantities. The
<I>
int
</I>
and
<I>
float
</I>
keywords set the format for all
integer or floating-point quantities printed. The setting with a
numeric value (e.g. format 5 %10.4g) sets the format of the Mth value
printed in each output line, the 5th column of output in this case.
If the format for a specific column has been set, it will take
precedent over the
<I>
int
</I>
or
<I>
float
</I>
setting.
</P>
<P>
The
<I>
window
</I>
keyword sets the number of previous thermodynamic screen
outputs over which
<A
HREF =
"thermo_style.html"
>
thermo_style custom
</A>
<I>
ave
</I>
quantities are averaged when printed.
</P>
<P>
The
<I>
temp
</I>
keyword is used to determine how thermodynamic temperature
is calculated, which is used by all thermo quantities that require a
temperature ("temp", "press", "ke", "etotal", "enthalpy", "pxx etc",
"tave", "pave"). The specified compute ID must have been previously
defined by the user via the
<A
HREF =
"compute.html"
>
compute
</A>
command and it must
be a style of compute that calculates a temperature. As described in
the
<A
HREF =
"thermo_style.html"
>
thermo_style
</A>
command, thermo output uses a
default compute for temperature with ID =
<I>
thermo_temp
</I>
. This option
allows the user to override the default.
</P>
<P>
The
<I>
press
</I>
keyword is used to determine how thermodynamic pressure is
calculated, which is used by all thermo quantities that require a
pressure ("press", "enthalpy", "pxx etc", "pave"). The specified
compute ID must have been previously defined by the user via the
<A
HREF =
"compute.html"
>
compute
</A>
command and it must be a style of compute that
calculates a pressure. As described in the
<A
HREF =
"thermo_style.html"
>
thermo_style
</A>
command, thermo output uses a default
compute for pressure with ID =
<I>
thermo_pressure
</I>
. This option allows
the user to override the default.
</P>
<P>
The
<I>
drot
</I>
keyword is used to determine how rotational energy is
calculated for dipolar atoms, which is used by the thermo_style
keyword
<I>
drot
</I>
. The specified compute ID must have been previously
defined by the user via the
<A
HREF =
"compute.html"
>
compute
</A>
command. As
described in the
<A
HREF =
"thermo_style.html"
>
thermo_style
</A>
command, thermo
output has a default compute for this calculation with ID =
<I>
thermo_rotate_dipole
</I>
. This option allows the user to override the
default.
</P>
<P>
The
<I>
grot
</I>
keyword is used to determine how rotational energy is
calculated for granular atoms, which is used by the thermo_style
keyword
<I>
grot
</I>
. The specified compute ID must have been previously
defined by the user via the
<A
HREF =
"compute.html"
>
compute
</A>
command. As
described in the
<A
HREF =
"thermo_style.html"
>
thermo_style
</A>
command, thermo
output has a default compute for this calculation with ID =
<I>
thermo_rotate_gran
</I>
. This option allows the user to override the
default.
</P>
<P><B>
Restrictions:
</B>
none
</P>
<P><B>
Related commands:
</B>
</P>
<P><A
HREF =
"thermo.html"
>
thermo
</A>
,
<A
HREF =
"thermo_style.html"
>
thermo_style
</A>
</P>
<P><B>
Default:
</B>
</P>
<P>
The option defaults are lost = error, norm = yes for unit style of
<I>
lj
</I>
, norm = no for unit style of
<I>
real
</I>
and
<I>
metal
</I>
, flush = no,
window = 10, temp/press/drot/grot = compute IDs defined by
thermo_style.
</P>
<P>
The defaults for the line and format options depend on the thermo
style. For styles "one", "granular", and "custom" the line and format
defaults are "one", "%8d", and "%12.8g". For style "multi", the line
and format defaults are "multi", "%8d", and "%14.4f".
</P>
</HTML>
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