2006-09-22 00:22:34 +08:00
|
|
|
"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
|
|
|
|
|
|
|
|
|
|
<H1></H1>
|
|
|
|
|
|
|
|
|
|
LAMMPS Documentation :c,h3
|
|
|
|
|
|
2006-09-28 03:12:31 +08:00
|
|
|
(1 Oct 2006 version of LAMMPS) :c
|
2006-09-22 00:22:34 +08:00
|
|
|
|
|
|
|
|
LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel
|
|
|
|
|
Simulator.
|
|
|
|
|
|
|
|
|
|
LAMMPS is a classical molecular dynamics simulation code designed to
|
|
|
|
|
run efficiently on parallel computers. It was developed at Sandia
|
|
|
|
|
National Laboratories, a US Department of Energy facility, with
|
|
|
|
|
funding from the DOE. It is an open-source code, distributed freely
|
|
|
|
|
under the terms of the GNU Public License (GPL).
|
|
|
|
|
|
2006-09-26 23:30:56 +08:00
|
|
|
The developers of LAMMPS are "Steve Plimpton"_sjp, Paul Crozier, and
|
2006-09-28 03:12:31 +08:00
|
|
|
Aidan Thompson who can be contacted at sjplimp,pscrozi,athomps at
|
2006-09-26 23:30:56 +08:00
|
|
|
sandia.gov. The "LAMMPS WWW Site"_lws at http://lammps.sandia.gov has
|
|
|
|
|
more information about the code and its uses.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
|
|
|
|
:link(sjp,http://www.cs.sandia.gov/~sjplimp)
|
|
|
|
|
|
|
|
|
|
:line
|
|
|
|
|
|
|
|
|
|
The LAMMPS documentation is organized into the following sections. If
|
|
|
|
|
you find errors or omissions in this manual or have suggestions for
|
2006-09-26 23:30:56 +08:00
|
|
|
useful information to add, please send an email to the developers so
|
|
|
|
|
we can improve the LAMMPS documentation.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
|
|
|
|
"PDF file"_Manual.pdf of the entire manual, generated by
|
|
|
|
|
"htmldoc"_http://www.easysw.com/htmldoc
|
|
|
|
|
|
|
|
|
|
"Introduction"_Section_intro.html :olb,l
|
|
|
|
|
1.1 "What is LAMMPS"_1_1 :ulb,b
|
|
|
|
|
1.2 "LAMMPS features"_1_2 :b
|
|
|
|
|
1.3 "LAMMPS non-features"_1_3 :b
|
|
|
|
|
1.4 "Open source distribution"_1_4 :b
|
|
|
|
|
1.5 "Acknowledgments and citations"_1_5 :ule,b
|
|
|
|
|
"Getting started"_Section_start.html :l
|
|
|
|
|
2.1 "What's in the LAMMPS distribution"_2_1 :ulb,b
|
|
|
|
|
2.2 "Making LAMMPS"_2_2 :b
|
|
|
|
|
2.3 "Running LAMMPS"_2_3 :b
|
|
|
|
|
2.4 "Command-line options"_2_4 :b
|
|
|
|
|
2.5 "Screen output"_2_5 :b
|
|
|
|
|
2.6 "Tips for users of previous versions"_2_6 :ule,b
|
|
|
|
|
"Commands"_Section_commands.html :l
|
|
|
|
|
3.1 "LAMMPS input script"_3_1 :ulb,b
|
|
|
|
|
3.2 "Parsing rules"_3_2 :b
|
|
|
|
|
3.3 "Input script structure"_3_3 :b
|
|
|
|
|
3.4 "Commands listed by category"_3_4 :b
|
|
|
|
|
3.5 "Commands listed alphabetically"_3_5 :ule,b
|
|
|
|
|
"How-to discussions"_Section_howto.html :l
|
|
|
|
|
4.1 "Restarting a simulation"_4_1 :ulb,b
|
|
|
|
|
4.2 "2d simulations"_4_2 :b
|
|
|
|
|
4.3 "CHARMM and AMBER force fields"_4_3 :b
|
|
|
|
|
4.4 "Running multiple simulations from one input script"_4_4 :b
|
|
|
|
|
4.5 "Parallel tempering"_4_5 :b
|
|
|
|
|
4.6 "Granular models"_4_6 :b
|
|
|
|
|
4.7 "TIP3P water model"_4_7 :b
|
|
|
|
|
4.8 "TIP4P water model"_4_8 :b
|
|
|
|
|
4.9 "SPC water model"_4_9 :b
|
2006-10-13 04:08:59 +08:00
|
|
|
4.10 "Coupling LAMMPS to other codes"_4_10 :ule,b
|
2006-09-22 00:22:34 +08:00
|
|
|
"Example problems"_Section_example.html :l
|
|
|
|
|
"Performance & scalability"_Section_perf.html :l
|
|
|
|
|
"Additional tools"_Section_tools.html :l
|
|
|
|
|
"Modifying & Extending LAMMPS"_Section_modify.html :l
|
|
|
|
|
"Errors"_Section_errors.html :l
|
|
|
|
|
9.1 "Common problems"_9_1 :ulb,b
|
|
|
|
|
9.2 "Reporting bugs"_9_2 :b
|
|
|
|
|
9.3 "Error & warning messages"_9_3 :ule,b
|
|
|
|
|
"Future and history"_Section_history.html :l
|
|
|
|
|
10.1 "Coming attractions"_10_1 :ulb,b
|
|
|
|
|
10.2 "Past versions"_10_2 :ule,b
|
|
|
|
|
:ole
|
|
|
|
|
|
|
|
|
|
:link(1_1,Section_intro.html#1_1)
|
|
|
|
|
:link(1_2,Section_intro.html#1_2)
|
|
|
|
|
:link(1_3,Section_intro.html#1_3)
|
|
|
|
|
:link(1_4,Section_intro.html#1_4)
|
|
|
|
|
:link(1_5,Section_intro.html#1_5)
|
|
|
|
|
|
|
|
|
|
:link(2_1,Section_start.html#2_1)
|
|
|
|
|
:link(2_2,Section_start.html#2_2)
|
|
|
|
|
:link(2_3,Section_start.html#2_3)
|
|
|
|
|
:link(2_4,Section_start.html#2_4)
|
|
|
|
|
:link(2_5,Section_start.html#2_5)
|
|
|
|
|
:link(2_6,Section_start.html#2_6)
|
|
|
|
|
|
|
|
|
|
:link(3_1,Section_commands.html#3_1)
|
|
|
|
|
:link(3_2,Section_commands.html#3_2)
|
|
|
|
|
:link(3_3,Section_commands.html#3_3)
|
|
|
|
|
:link(3_4,Section_commands.html#3_4)
|
|
|
|
|
:link(3_5,Section_commands.html#3_5)
|
|
|
|
|
|
|
|
|
|
:link(4_1,Section_howto.html#4_1)
|
|
|
|
|
:link(4_2,Section_howto.html#4_2)
|
|
|
|
|
:link(4_3,Section_howto.html#4_3)
|
|
|
|
|
:link(4_4,Section_howto.html#4_4)
|
|
|
|
|
:link(4_5,Section_howto.html#4_5)
|
|
|
|
|
:link(4_6,Section_howto.html#4_6)
|
|
|
|
|
:link(4_7,Section_howto.html#4_7)
|
|
|
|
|
:link(4_8,Section_howto.html#4_8)
|
|
|
|
|
:link(4_9,Section_howto.html#4_9)
|
|
|
|
|
:link(4_10,Section_howto.html#4_10)
|
|
|
|
|
|
|
|
|
|
:link(9_1,Section_errors.html#9_1)
|
|
|
|
|
:link(9_2,Section_errors.html#9_2)
|
|
|
|
|
:link(9_3,Section_errors.html#9_3)
|
|
|
|
|
|
|
|
|
|
:link(10_1,Section_history.html#10_1)
|
|
|
|
|
:link(10_2,Section_history.html#10_2)
|
