"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)

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temper/npt command :h3

[Syntax:]

temper/npt  N M temp fix-ID seed1 seed2 pressure index :pre

N = total # of timesteps to run
M = attempt a tempering swap every this many steps
temp = initial temperature for this ensemble
fix-ID = ID of the fix that will control temperature and pressure during the run
seed1 = random # seed used to decide on adjacent temperature to partner with
seed2 = random # seed for Boltzmann factor in Metropolis swap
pressure = setpoint pressure for the ensemble
index = which temperature (0 to N-1) I am simulating (optional) :ul

[Examples:]

temper/npt 100000 100 $t nptfix 0 58728 1
temper/npt 2500000 1000 300 nptfix  0 32285 $p 
temper/npt 5000000 2000 $t nptfix 0 12523 1 $w :pre

[Description:]

Run a parallel tempering or replica exchange simulation using multiple
replicas (ensembles) of a system in the isothermal-isobaric (NPT)
ensemble.  The command temper/npt works like "temper"_temper.html but
requires running replicas in the NPT ensemble instead of the canonical
(NVT) ensemble and allows for pressure to be set in the ensembles.
These multiple ensembles can run in parallel at different temperatures
or different pressures.  The acceptance criteria for temper/npt is
specific to the NPT ensemble and can be found in references
"(Okabe)"_#Okabe2 and "(Mori)"_#Mori2.

Apart from the difference in acceptance criteria and the specification
of pressure, this command works much like the "temper"_temper.html
command. See the documentation on "temper"_temper.html for information
on how the parallel tempering is handled in general.

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[Restrictions:]

This command can only be used if LAMMPS was built with the USER-MISC
package.  See the "Making LAMMPS"_Section_start.html#start_3 section
for more info on packages.

This command should be used with a fix that maintains the
isothermal-isobaric (NPT) ensemble.

[Related commands:]

"temper"_temper.html, "variable"_variable.html, "fix_npt"_fix_nh.html

[Default:] none

:link(Okabe2)
[(Okabe)] T. Okabe, M. Kawata, Y. Okamoto, M. Masuhiro, Chem. Phys. Lett., 335, 435-439 (2001).

:link(Mori2)
[(Mori)] Y. Mori, Y. Okamoto, J. Phys. Soc. Jpn., 7, 074003 (2010).
