forked from lijiext/lammps
74 lines
2.3 KiB
Plaintext
74 lines
2.3 KiB
Plaintext
"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)
|
|
|
|
:line
|
|
|
|
fix nve command :h3
|
|
fix nve/cuda command :h3
|
|
fix nve/kk command :h3
|
|
fix nve/omp command :h3
|
|
|
|
[Syntax:]
|
|
|
|
fix ID group-ID nve :pre
|
|
|
|
ID, group-ID are documented in "fix"_fix.html command
|
|
nve = style name of this fix command :ul
|
|
|
|
[Examples:]
|
|
|
|
fix 1 all nve :pre
|
|
|
|
[Description:]
|
|
|
|
Perform constant NVE integration to update position and velocity for
|
|
atoms in the group each timestep. V is volume; E is energy. This
|
|
creates a system trajectory consistent with the microcanonical
|
|
ensemble.
|
|
|
|
:line
|
|
|
|
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
|
functionally the same as the corresponding style without the suffix.
|
|
They have been optimized to run faster, depending on your available
|
|
hardware, as discussed in "Section_accelerate"_Section_accelerate.html
|
|
of the manual. The accelerated styles take the same arguments and
|
|
should produce the same results, except for round-off and precision
|
|
issues.
|
|
|
|
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
|
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
|
enabled if LAMMPS was built with those packages. See the "Making
|
|
LAMMPS"_Section_start.html#start_3 section for more info.
|
|
|
|
You can specify the accelerated styles explicitly in your input script
|
|
by including their suffix, or you can use the "-suffix command-line
|
|
switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
|
|
use the "suffix"_suffix.html command in your input script.
|
|
|
|
See "Section_accelerate"_Section_accelerate.html of the manual for
|
|
more instructions on how to use the accelerated styles effectively.
|
|
|
|
:line
|
|
|
|
[Restart, fix_modify, output, run start/stop, minimize info:]
|
|
|
|
No information about this fix is written to "binary restart
|
|
files"_restart.html. None of the "fix_modify"_fix_modify.html options
|
|
are relevant to this fix. No global or per-atom quantities are stored
|
|
by this fix for access by various "output
|
|
commands"_Section_howto.html#howto_15. No parameter of this fix can
|
|
be used with the {start/stop} keywords of the "run"_run.html command.
|
|
This fix is not invoked during "energy minimization"_minimize.html.
|
|
|
|
[Restrictions:] none
|
|
|
|
[Related commands:]
|
|
|
|
"fix nvt"_fix_nh.html, "fix npt"_fix_nh.html
|
|
|
|
[Default:] none
|