forked from lijiext/lammps
94 lines
3.5 KiB
Plaintext
94 lines
3.5 KiB
Plaintext
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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thermo_modify command :h3
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[Syntax:]
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thermo_modify keyword value ... :pre
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one or more keyword/value pairs may be listed :ulb,l
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keyword = {temp} or {lost} or {norm} or {flush} or {line} or {format} :l
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{temp} value = ID of temperature
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{lost} value = {error} or {warn} or {ignore}
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{norm} value = {yes} or {no}
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{flush} value = {yes} or {no}
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{line} value = {one} or {multi}
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{format} value = {int} string or {float} string or N string
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N = integer from 1 to # of quantities being printed
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string = C-style format string
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{window} value = N
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N = number of previous print-outs to average over :pre
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:ule
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[Examples:]
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thermo_modify temp mydef
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thermo_modify lost no flush yes
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thermo_modify line multi format float %g format 3 %15.8g :pre
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[Description:]
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Set options for how thermodynamics are computed and printed by LAMMPS.
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The {temp} option allows you to specify how temperature is computed
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when used to output thermodynamic info (temperature, kinetic energy,
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pressure). Different methods of computing temperature can be defined
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via the "temperature"_temperature.html command.
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The {lost} option determines whether LAMMPS checks for lost atoms each
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time it computes thermodynamics and what it does if atoms are lost.
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If the value is {ignore}, LAMMPS does not check for lost atoms. If
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the value is {error} or {warn}, LAMMPS checks and either issues an
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error or warning. The code will exit with an error and continue with
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a warning. This can be a useful debugging option.
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The {norm} option determines whether the thermodynamic print-out is
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normalized by the number of atoms or is the total summed across all
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atoms. Different unit styles have different defaults for this
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setting.
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The {flush} option invokes a flush operation after thermodynamic info
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is written to the log file. This insures the output in that file is
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current (no buffering by the OS), even if LAMMPS halts before the
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simulation completes.
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The {line} option determines whether thermodynamics will be printed as
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a series of numeric values on one line or in a multi-line format with
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3 quantities with text strings per line and a dashed-line header
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containing the timestep and CPU time. This modify option overrides
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the {one} and {multi} thermo_style settings.
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The {format} option sets the numeric format of individual printed
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quantities. The {int} and {float} settings set the format for all
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integer or floating-point quantities printed. The setting with a
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numeric value (e.g. format 5 %10.4g) sets the format of the Nth value
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printed. If the format for a specific value has been set, it will
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take precedent over the {int} or {float} setting.
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The {window} option sets the number of previous thermodynamic screen
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outputs over which "thermo_style custom"_thermo_style.html {ave}
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quantities are averaged when printed.
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[Restrictions:] none
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[Related commands:]
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"thermo"_thermo.html, "thermo_style"_thermo_style.html,
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"temperature"_temperature.html
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[Default:]
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The option defaults are temp = default, lost = error, norm = yes for
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unit style of {lj}, norm = no for unit style of {real} and {metal},
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flush = no, window = 10. The defaults for the line and format options
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depend on the thermo style. For styles "one", "granular", and
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"custom" the line and format defaults are "one", "%8d", and "%12.8g".
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For style "multi", the line and format defaults are "multi", "%8d",
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and "%14.4f".
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