diff --git a/doc/lammps.1 b/doc/lammps.1 index bf5891541f..4686198fef 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -5,36 +5,255 @@ .SH SYNOPSIS .B lmp --in in.file +\-in [OPTIONS] ... or mpirun \-np 2 .B lmp --in in.file + [OPTIONS] ... + +or + +.B lmp +\-r2data file.restart file.data .SH DESCRIPTION .B LAMMPS -is a classical molecular dynamics code, and an acronym for Large-scale -Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft -materials (biomolecules, polymers) and solid-state materials (metals, +is a classical molecular dynamics code, and an acronym for \fBL\fRarge-scale +\fBA\fRtomic/\fBM\fRolecular \fBM\fRassively \fBP\fRarallel \fBS\fRimulator. +.B LAMMPS +has potentials for soft +materials (bio-molecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. -See http://lammps.sandia.gov/ for documentation. +See https://lammps.sandia.gov/ for more information and documentation. + +.SH EXECUTABLE NAME +The +.B LAMMPS +executable can have different names depending on how it was configured, +compiled and installed. It will be either +.B lmp +or +.B lmp_. +The suffix corresponds to the (machine specific) makefile +used to compile +.B LAMMPS +when using the conventional build process. When building +.B LAMMPS +using +.B CMake +this parameter can be chosen arbitrarily at configuration +time, but more common is to just use +.B lmp +without a suffix. In this manpage we will use +.B lmp +to represent any of those names. .SH OPTIONS -See https://lammps.sandia.gov/doc/Run_options.html for details on -command-line options. + +.TP +\fB\-h\fR or \fB\-help\fR +Print a brief help summary and a list of settings and options compiled +into this executable. It also explicitly lists all LAMMPS styles +(atom_style, fix, compute, pair_style, bond_style, etc) available in +the specific executable. This can tell you if the command you want to +use was included via the appropriate package at compile time. +LAMMPS will print the info and immediately exit if this switch is used. +.TP +\fB\-e\fR or \fB\-echo\fR +Set the style of command echoing. The style can be +.B none +or +.B screen +or +.B log +or +.B both. +Depending on the style, each command read from the input script will +be echoed to the screen and/or logfile. This can be useful to figure +out which line of your script is causing an input error. +The default value is +.B log. +.TP +\fB\-i \fR or \fB\-in \fR +Specify a file to use as an input script. If it is not specified, +LAMMPS reads its script from standard input. This is a required +switch when running LAMMPS in multi-partition mode. +.TP +\fB\-k on/off [keyword value]\fR or \fB\-kokkos on/off [keyword value]\fR +Enable or disable general KOKKOS support, as provided by the KOKKOS +package. Even if LAMMPS is built with this package, this switch must +be set to \fBon\fR to enable running with KOKKOS-enabled styles. More +details on this switch and its optional keyword value pairs are discussed +at: https://lammps.sandia.gov/doc/Run_options.html +.TP +\fB\-l \fR or \fB\-log \fR +Specify a log file for LAMMPS to write status information to. +The default value is "log.lammps". If the file name "none" is used, +\fBLAMMPS\fR will not write a log file. In multi-partition mode only +some high-level all-partition information is written to the "" +file, the remainder is written in a per-partition file ".N" +with "N" being the respective partition number, unless overridden +by the \-plog flag (see below). +.TP +\fB\-m \fR or \fB\-mpicolor \fR +If used, this must be the first command-line argument after the +.B LAMMPS +executable name. It is only used when +.B LAMMPS +is launched by an mpirun command which also launches one or more +other executable(s) at the same time. +.B LAMMPS +and the other executable(s) perform an MPI_Comm_split(), each with +their own different colors, to split the MPI_COMM_WORLD communicator +for each executable to the subset of processors they are supposed to +be actually running on. Currently, this is only used in +.B LAMMPS +to perform client/server messaging with another application. +.B LAMMPS +can act as either a client or server (or both). +.TP +\fB\-nc\fR or \fB\-nocite\fR +Disable writing the "log.cite" file which is normally written to +list references for specific cite-able features used during a +.B LAMMPS +run. +.TP +\fB\-pk