70 lines
1.7 KiB
ReStructuredText
70 lines
1.7 KiB
ReStructuredText
.. index:: thermo
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thermo command
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==============
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Syntax
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""""""
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.. code-block:: LAMMPS
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thermo N
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* N = output thermodynamics every N timesteps
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* N can be a variable (see below)
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Examples
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""""""""
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.. code-block:: LAMMPS
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thermo 100
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Description
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"""""""""""
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Compute and print thermodynamic info (e.g. temperature, energy,
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pressure) on timesteps that are a multiple of N and at the beginning
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and end of a simulation. A value of 0 will only print thermodynamics
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at the beginning and end.
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The content and format of what is printed is controlled by the
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:doc:`thermo_style <thermo_style>` and
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:doc:`thermo_modify <thermo_modify>` commands.
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Instead of a numeric value, N can be specified as an :doc:`equal-style
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variable <variable>`, which should be specified as v_name, where name is
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the variable name. In this case, the variable is evaluated at the
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beginning of a run to determine the next timestep at which thermodynamic
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info will be written out. On that timestep, the variable will be
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evaluated again to determine the next timestep, etc. Thus the variable
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should return timestep values. See the stagger() and logfreq() and
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stride() math functions for :doc:`equal-style variables <variable>`, as
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examples of useful functions to use in this context. Other similar math
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functions could easily be added as options for :doc:`equal-style
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variables <variable>`.
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For example, the following commands will output thermodynamic info at
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timesteps 0, 10, 20, 30, 100, 200, 300, 1000, 2000, *etc*:
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.. code-block:: LAMMPS
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variable s equal logfreq(10,3,10)
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thermo v_s
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Restrictions
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""""""""""""
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none
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Related commands
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""""""""""""""""
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:doc:`thermo_style <thermo_style>`, :doc:`thermo_modify <thermo_modify>`
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Default
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"""""""
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.. code-block:: LAMMPS
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thermo 0
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