forked from lijiext/lammps
68 lines
2.3 KiB
Plaintext
68 lines
2.3 KiB
Plaintext
"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,Commands_all.html)
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:line
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temper/npt command :h3
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[Syntax:]
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temper/npt N M temp fix-ID seed1 seed2 pressure index :pre
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N = total # of timesteps to run
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M = attempt a tempering swap every this many steps
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temp = initial temperature for this ensemble
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fix-ID = ID of the fix that will control temperature and pressure during the run
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seed1 = random # seed used to decide on adjacent temperature to partner with
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seed2 = random # seed for Boltzmann factor in Metropolis swap
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pressure = setpoint pressure for the ensemble
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index = which temperature (0 to N-1) I am simulating (optional) :ul
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[Examples:]
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temper/npt 100000 100 $t nptfix 0 58728 1
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temper/npt 2500000 1000 300 nptfix 0 32285 $p
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temper/npt 5000000 2000 $t nptfix 0 12523 1 $w :pre
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[Description:]
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Run a parallel tempering or replica exchange simulation using multiple
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replicas (ensembles) of a system in the isothermal-isobaric (NPT)
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ensemble. The command temper/npt works like "temper"_temper.html but
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requires running replicas in the NPT ensemble instead of the canonical
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(NVT) ensemble and allows for pressure to be set in the ensembles.
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These multiple ensembles can run in parallel at different temperatures
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or different pressures. The acceptance criteria for temper/npt is
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specific to the NPT ensemble and can be found in references
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"(Okabe)"_#Okabe2 and "(Mori)"_#Mori2.
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Apart from the difference in acceptance criteria and the specification
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of pressure, this command works much like the "temper"_temper.html
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command. See the documentation on "temper"_temper.html for information
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on how the parallel tempering is handled in general.
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:line
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[Restrictions:]
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This command can only be used if LAMMPS was built with the USER-MISC
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package. See the "Build package"_Build_package.html doc page for more
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info.
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This command should be used with a fix that maintains the
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isothermal-isobaric (NPT) ensemble.
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[Related commands:]
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"temper"_temper.html, "variable"_variable.html, "fix_npt"_fix_nh.html
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[Default:] none
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:link(Okabe2)
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[(Okabe)] T. Okabe, M. Kawata, Y. Okamoto, M. Masuhiro, Chem. Phys. Lett., 335, 435-439 (2001).
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:link(Mori2)
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[(Mori)] Y. Mori, Y. Okamoto, J. Phys. Soc. Jpn., 7, 074003 (2010).
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