diff --git a/doc/Makefile b/doc/Makefile index 6e6f36a3781fff1c532d07bcc677a5cd43eae4c6..0a5dbe1e7d64be21628f6e85e0e72a7468752d57 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -21,7 +21,7 @@ HAS_VIRTUALENV = YES endif SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') -SOURCES=$(filter-out src/lammps_commands.txt src/lammps_tutorials.txt,$(wildcard src/*.txt)) +SOURCES=$(filter-out $(wildcard src/lammps_commands*.txt) src/lammps_support.txt src/lammps_tutorials.txt,$(wildcard src/*.txt)) OBJECTS=$(SOURCES:src/%.txt=$(RSTDIR)/%.rst) .PHONY: help clean-all clean epub html pdf old venv spelling anchor_check diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index 2a95c9633b399b2087b9fcafbc5da2df0844166d..5cd5235b0ddfaef2636dfd3091749f65a1949fd1 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -18,12 +18,10 @@ :line -<H1></H1> +LAMMPS Documentation :c,h1 +16 Mar 2018 version :c,h2 -LAMMPS Documentation :c,h3 -16 Mar 2018 version :c,h4 - -Version info: :h4 +Version info: :h3 The LAMMPS "version" is the date when it was released, such as 1 May 2010. LAMMPS is updated continuously. Whenever we fix a bug or add a diff --git a/doc/src/Section_accelerate.txt b/doc/src/Section_accelerate.txt index bb0c93b8aa2b744dcd4ad0e1ec650138defee9d0..d5cbf77a84e2881a7cfd2f23d6cd94d98031cfec 100644 --- a/doc/src/Section_accelerate.txt +++ b/doc/src/Section_accelerate.txt @@ -8,7 +8,7 @@ Section"_Section_howto.html :c :line -5. Accelerating LAMMPS performance :h3 +5. Accelerating LAMMPS performance :h2 This section describes various methods for improving LAMMPS performance for different classes of problems running on different @@ -41,7 +41,7 @@ compute nodes, on different hardware platforms. :line :line -5.1 Measuring performance :h4,link(acc_1) +5.1 Measuring performance :h3,link(acc_1) Before trying to make your simulation run faster, you should understand how it currently performs and where the bottlenecks are. @@ -89,7 +89,7 @@ LAMMPS, to obtain synchronized timings. :line -5.2 General strategies :h4,link(acc_2) +5.2 General strategies :h3,link(acc_2) NOTE: this section 5.2 is still a work in progress @@ -141,7 +141,7 @@ when using a barostat. :line -5.3 Packages with optimized styles :h4,link(acc_3) +5.3 Packages with optimized styles :h3,link(acc_3) Accelerated versions of various "pair_style"_pair_style.html, "fixes"_fix.html, "computes"_compute.html, and other commands have @@ -325,7 +325,7 @@ restrictions :ul :line -5.4 Comparison of various accelerator packages :h4,link(acc_4) +5.4 Comparison of various accelerator packages :h3,link(acc_4) NOTE: this section still needs to be re-worked with additional KOKKOS and USER-INTEL information. diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt index c1337578e07528a477aac8f0b3f703ff67166fbd..4f33d8bd958c00a4d2942ef21e7fb76fd8009353 100644 --- a/doc/src/Section_commands.txt +++ b/doc/src/Section_commands.txt @@ -6,7 +6,7 @@ :line -3. Commands :h3 +3. Commands :h2 This section describes how a LAMMPS input script is formatted and the input script commands used to define a LAMMPS simulation. @@ -190,7 +190,7 @@ allowed, but that should be sufficient for most use cases. :line -3.3 Input script structure :h4,link(cmd_3) +3.3 Input script structure :h3,link(cmd_3) This section describes the structure of a typical LAMMPS input script. The "examples" directory in the LAMMPS distribution contains many @@ -414,7 +414,7 @@ Input script control: :line -3.5 Individual commands :h4,link(cmd_5),link(comm) +3.5 Individual commands :h3,link(cmd_5),link(comm) This section lists all LAMMPS commands alphabetically, with a separate listing below of styles within certain commands. The "previous @@ -537,7 +537,7 @@ package"_Section_start.html#start_3. :line -Fix styles :h4 +Fix styles :h3 See the "fix"_fix.html command for one-line descriptions of each style or click on the style itself for a full description. Some of the @@ -751,7 +751,7 @@ package"_Section_start.html#start_3. :line -Compute styles :h4 +Compute styles :h3 See the "compute"_compute.html command for one-line descriptions of each style or click on the style itself for a full description. Some @@ -894,7 +894,7 @@ package"_Section_start.html#start_3. :line -Pair_style potentials :h4 +Pair_style potentials :h3 See the "pair_style"_pair_style.html command for an overview of pair potentials. Click on the style itself for a full description. Many @@ -1110,7 +1110,7 @@ package"_Section_start.html#start_3. :line -Bond_style potentials :h4 +Bond_style potentials :h3 See the "bond_style"_bond_style.html command for an overview of bond potentials. Click on the style itself for a full description. Some @@ -1144,7 +1144,7 @@ package"_Section_start.html#start_3. :line -Angle_style potentials :h4 +Angle_style potentials :h3 See the "angle_style"_angle_style.html command for an overview of angle potentials. Click on the style itself for a full description. @@ -1180,7 +1180,7 @@ package"_Section_start.html#start_3. :line -Dihedral_style potentials :h4 +Dihedral_style potentials :h3 See the "dihedral_style"_dihedral_style.html command for an overview of dihedral potentials. Click on the style itself for a full @@ -1214,7 +1214,7 @@ package"_Section_start.html#start_3. :line -Improper_style potentials :h4 +Improper_style potentials :h3 See the "improper_style"_improper_style.html command for an overview of improper potentials. Click on the style itself for a full @@ -1243,7 +1243,7 @@ package"_Section_start.html#start_3. :line -Kspace solvers :h4 +Kspace solvers :h3 See the "kspace_style"_kspace_style.html command for an overview of Kspace solvers. Click on the style itself for a full description. diff --git a/doc/src/Section_errors.txt b/doc/src/Section_errors.txt index f5829f92fb35119d352a1ddd5305b2471e17b9d5..1cc72b2a9f6d3edeef43814f770e9c205b109461 100644 --- a/doc/src/Section_errors.txt +++ b/doc/src/Section_errors.txt @@ -8,7 +8,7 @@ Section"_Section_history.html :c :line -12. Errors :h3 +12. Errors :h2 This section describes the errors you can encounter when using LAMMPS, either conceptually, or as printed out by the program. @@ -167,7 +167,7 @@ As a last resort, you can send an email directly to the :line -12.3 Error & warning messages :h4,link(err_3) +12.3 Error & warning messages :h3,link(err_3) These are two alphabetic lists of the "ERROR"_#error and "WARNING"_#warn messages LAMMPS prints out and the reason why. If the @@ -186,7 +186,7 @@ packages"_Section_start.html#start_3 are not listed here. If such an error occurs and is not self-explanatory, you'll need to look in the source code or contact the author of the package. -Errors: :h4,link(error) +Errors: :h3,link(error) :dlb @@ -11037,7 +11037,7 @@ Self-explanatory. :dd :dle -Warnings: :h4,link(warn) +Warnings: :h3,link(warn) :dlb diff --git a/doc/src/Section_example.txt b/doc/src/Section_example.txt index f8b39be1738c46a31ba27d37bbb1af62ab3d9bf9..a2a9940f4845f10c2df5fe3333c8de30cba1ea7d 100644 --- a/doc/src/Section_example.txt +++ b/doc/src/Section_example.txt @@ -6,7 +6,7 @@ :line -7. Example problems :h3 +7. Example problems :h2 The LAMMPS distribution includes an examples sub-directory with many sample problems. Many are 2d models that run quickly are are @@ -46,7 +46,7 @@ Lists of both kinds of directories are given below. :line -Lowercase directories :h4 +Lowercase directories :h3 accelerate: run with various acceleration options (OpenMP, GPU, Phi) airebo: polyethylene with AIREBO potential @@ -122,7 +122,7 @@ browser. :line -Uppercase directories :h4 +Uppercase directories :h3 ASPHERE: various aspherical particle models, using ellipsoids, rigid bodies, line/triangle particles, etc COUPLE: examples of how to use LAMMPS as a library diff --git a/doc/src/Section_history.txt b/doc/src/Section_history.txt index 93e994750683bc4d5682fbd38c19f35478b3ca14..7b9041062855136866e909b7c37a451c41460256 100644 --- a/doc/src/Section_history.txt +++ b/doc/src/Section_history.txt @@ -8,7 +8,7 @@ Section"_Manual.html :c :line -13. Future and history :h3 +13. Future and history :h2 This section lists features we plan to add to LAMMPS, features of previous versions of LAMMPS, and features of other parallel molecular @@ -20,7 +20,7 @@ dynamics codes our group has distributed. :line :line -13.1 Coming attractions :h4,link(hist_1) +13.1 Coming attractions :h3,link(hist_1) As of summer 2016 we are using the "LAMMPS project issue tracker on GitHub"_https://github.com/lammps/lammps/issues for keeping @@ -46,7 +46,7 @@ if you want to have your suggestion added to the list. :line -13.2 Past versions :h4,link(hist_2) +13.2 Past versions :h3,link(hist_2) LAMMPS development began in the mid 1990s under a cooperative research & development agreement (CRADA) between two DOE labs (Sandia and LLNL) diff --git a/doc/src/Section_howto.txt b/doc/src/Section_howto.txt index f4396cce7de627b41d0888a4c3ad4a197b2675d3..86174a69ff30cb4843f1b981fc288ee01c7e25c1 100644 --- a/doc/src/Section_howto.txt +++ b/doc/src/Section_howto.txt @@ -6,7 +6,7 @@ :line -6. How-to discussions :h3 +6. How-to discussions :h2 This section describes how to perform common tasks using LAMMPS. @@ -1058,7 +1058,7 @@ Example input scripts for these kinds of models are in the body, colloid, dipole, ellipse, line, peri, pour, and tri directories of the "examples directory"_Section_example.html in the LAMMPS distribution. -Atom styles :h5 +Atom styles :h4 There are several "atom styles"_atom_style.html that allow for definition of finite-size particles: sphere, dipole, ellipsoid, line, @@ -1140,7 +1140,7 @@ ellipses. This means they have the same moment of inertia as the 3d object. When temperature is computed, the correct degrees of freedom are used for rotation in a 2d versus 3d system. -Pair potentials :h5 +Pair potentials :h4 When a system with finite-size particles is defined, the particles will only rotate and experience torque if the force field computes @@ -1168,7 +1168,7 @@ Brownian and lubrication potentials are used with spherical particles. The line, tri, and body potentials are used with line segment, triangular, and body particles respectively. -Time integration :h5 +Time integration :h4 There are several fixes that perform time integration on finite-size spherical particles, meaning the integrators update the rotational @@ -1204,7 +1204,7 @@ Note that for mixtures of point and finite-size particles, these integration fixes can only be used with "groups"_group.html which contain finite-size particles. -Computes, thermodynamics, and dump output :h5 +Computes, thermodynamics, and dump output :h4 There are several computes that calculate the temperature or rotational energy of spherical or ellipsoidal particles: @@ -1236,7 +1236,7 @@ angular momentum, the quaternion, the torque, the end-point and corner-point coordinates (for line and tri particles), and sub-particle attributes of body particles. -Rigid bodies composed of finite-size particles :h5 +Rigid bodies composed of finite-size particles :h4 The "fix rigid"_fix_rigid.html command treats a collection of particles as a rigid body, computes its inertia tensor, sums the total @@ -1319,7 +1319,7 @@ to output and the kind of data they operate on and produce: "Variables that generate values to output"_#variable "Summary table of output options and data flow between commands"_#table :ul -Global/per-atom/local data :h5,link(global) +Global/per-atom/local data :h4,link(global) Various output-related commands work with three different styles of data: global, per-atom, or local. A global datum is one or more @@ -1329,7 +1329,7 @@ atom. Local datums are calculated by each processor based on the atoms it owns, but there may be zero or more per atom, e.g. a list of bond distances. -Scalar/vector/array data :h5,link(scalar) +Scalar/vector/array data :h4,link(scalar) Global, per-atom, and local datums can each come in three kinds: a single scalar value, a vector of values, or a 2d array of values. The @@ -1352,7 +1352,7 @@ the dimension twice (array -> scalar). Thus a command that uses scalar values as input can typically also process elements of a vector or array. -Thermodynamic output :h5,link(thermo) +Thermodynamic output :h4,link(thermo) The frequency and format of thermodynamic output is set by the "thermo"_thermo.html, "thermo_style"_thermo_style.html, and @@ -1377,7 +1377,7 @@ intensive values; you can include a division by "natoms" in the formula if desired, to make an extensive calculation produce an intensive result. -Dump file output :h5,link(dump) +Dump file output :h4,link(dump) Dump file output is specified by the "dump"_dump.html and "dump_modify"_dump_modify.html commands. There are several @@ -1401,7 +1401,7 @@ provides the values to be output. In each case, the compute or fix must generate local values for input to the "dump local"_dump.html command. -Fixes that write output files :h5,link(fixoutput) +Fixes that write output files :h4,link(fixoutput) Several fixes take various quantities as input and can write output files: "fix ave/time"_fix_ave_time.html, "fix @@ -1455,7 +1455,7 @@ values for a specific atom. Thus the "fix print"_fix_print.html command is a means to output a wide variety of quantities separate from normal thermodynamic or dump file output. -Computes that process output quantities :h5,link(computeoutput) +Computes that process output quantities :h4,link(computeoutput) The "compute reduce"_compute_reduce.html and "compute reduce/region"_compute_reduce.html commands take one or more per-atom @@ -1481,7 +1481,7 @@ info, etc) and stores the values in a local vector or array. These are produced as output values which can be used as input to other output commands. -Fixes that process output quantities :h5,link(fixprocoutput) +Fixes that process output quantities :h4,link(fixprocoutput) The "fix vector"_fix_vector.html command can create global vectors as output from global scalars as input, accumulating them one element at @@ -1503,7 +1503,7 @@ including per-atom quantities calculated by a "compute"_compute.html, by a "fix"_fix.html, or by an atom-style "variable"_variable.html. The output of this fix can be used as input to other output commands. -Computes that generate values to output :h5,link(compute) +Computes that generate values to output :h4,link(compute) Every "compute"_compute.html in LAMMPS produces either global or per-atom or local values. The values can be scalars or vectors or @@ -1513,7 +1513,7 @@ describes what it produces. Computes that produce per-atom or local values have the word "atom" or "local" in their style name. Computes without the word "atom" or "local" produce global values. -Fixes that generate values to output :h5,link(fix) +Fixes that generate values to output :h4,link(fix) Some "fixes"_fix.html in LAMMPS produces either global or per-atom or local values which can be accessed by other commands. The values can @@ -1522,7 +1522,7 @@ using the other commands described in this section. The doc page for each fix command tells whether it produces any output quantities and describes them. -Variables that generate values to output :h5,link(variable) +Variables that generate values to output :h4,link(variable) "Variables"_variable.html defined in an input script can store one or more strings. But equal-style, vector-style, and atom-style or @@ -1534,7 +1534,7 @@ computes, fixes, and other variables. The values generated by variables can be used as input to and thus output by the other commands described in this section. -Summary table of output options and data flow between commands :h5,link(table) +Summary table of output options and data flow between commands :h4,link(table) This table summarizes the various commands that can be used for generating output from LAMMPS. Each command produces output data of @@ -2264,7 +2264,7 @@ Here, each of the 3 kinds of chunk-related commands is briefly overviewed. Then some examples are given of how to compute different properties with chunk commands. -Compute chunk/atom command: :h5 +Compute chunk/atom command: :h4 This compute can assign atoms to chunks of various styles. Only atoms in the specified group and optional specified region are assigned to a @@ -2303,7 +2303,7 @@ do this. You can also define a "per-atom variable"_variable.html in the input script that uses a formula to generate a chunk ID for each atom. -Fix ave/chunk command: :h5 +Fix ave/chunk command: :h4 This fix takes the ID of a "compute chunk/atom"_compute_chunk_atom.html command as input. For each chunk, @@ -2320,7 +2320,7 @@ values to be time-averaged in various ways, and output to a file. The fix produces a global array as output with one row of values per chunk. -Compute */chunk commands: :h5 +Compute */chunk commands: :h4 Currently the following computes operate on chunks of atoms to produce per-chunk values. @@ -2365,7 +2365,7 @@ variables"_variable.html, like sum() and max(). E.g. to find the largest cluster or fastest diffusing molecule. :l :ule -Example calculations with chunks :h5 +Example calculations with chunks :h4 Here are examples using chunk commands to calculate various properties: diff --git a/doc/src/Section_intro.txt b/doc/src/Section_intro.txt index 604df6c1aef12c08e896f6617f97114b78e1055c..e1ca0ce62fcce3ceb514a71dcde332df478d7d71 100644 --- a/doc/src/Section_intro.txt +++ b/doc/src/Section_intro.txt @@ -6,7 +6,7 @@ :line -1. Introduction :h3 +1. Introduction :h2 This section provides an overview of what LAMMPS can and can't do, describes what it means for LAMMPS to be an open-source code, and @@ -97,7 +97,7 @@ favorite interatomic potential, boundary condition, or atom type, see "Section 10"_Section_modify.html, which describes how you can add it to LAMMPS. -General features :h5 +General features :h4 runs on a single processor or in parallel distributed-memory message-passing parallelism (MPI) @@ -114,7 +114,7 @@ General features :h5 build as library, invoke LAMMPS thru library interface or provided Python wrapper couple with other codes: LAMMPS calls other code, other code calls LAMMPS, umbrella code calls both :ul -Particle and model types :h5 +Particle and model types :h4 ("atom style"_atom_style.html command) atoms @@ -130,7 +130,7 @@ Particle and model types :h5 rigid collections of particles hybrid combinations of these :ul -Force fields :h5 +Force fields :h4 ("pair style"_pair_style.html, "bond style"_bond_style.html, "angle style"_angle_style.html, "dihedral style"_dihedral_style.html, "improper style"_improper_style.html, "kspace style"_kspace_style.html @@ -169,7 +169,7 @@ commands) potentials can be used in one simulation overlaid potentials: superposition of multiple pair potentials :ul -Atom creation :h5 +Atom creation :h4 ("read_data"_read_data.html, "lattice"_lattice.html, "create_atoms"_create_atoms.html, "delete_atoms"_delete_atoms.html, "displace_atoms"_displace_atoms.html, "replicate"_replicate.html commands) @@ -180,7 +180,7 @@ Atom creation :h5 replicate existing atoms multiple times displace atoms :ul -Ensembles, constraints, and boundary conditions :h5 +Ensembles, constraints, and boundary conditions :h4 ("fix"_fix.html command) 2d or 3d systems @@ -198,7 +198,7 @@ Ensembles, constraints, and boundary conditions :h5 non-equilibrium molecular dynamics (NEMD) variety of additional boundary conditions and constraints :ul -Integrators :h5 +Integrators :h4 ("run"_run.html, "run_style"_run_style.html, "minimize"_minimize.html commands) velocity-Verlet integrator @@ -208,11 +208,11 @@ Integrators :h5 rRESPA hierarchical timestepping rerun command for post-processing of dump files :ul -Diagnostics :h5 +Diagnostics :h4 see the various flavors of the "fix"_fix.html and "compute"_compute.html commands :ul -Output :h5 +Output :h4 ("dump"_dump.html, "restart"_restart.html commands) log file of thermodynamic info @@ -225,14 +225,14 @@ Output :h5 time averaging of system-wide quantities atom snapshots in native, XYZ, XTC, DCD, CFG formats :ul -Multi-replica models :h5 +Multi-replica models :h4 "nudged elastic band"_neb.html "parallel replica dynamics"_prd.html "temperature accelerated dynamics"_tad.html "parallel tempering"_temper.html -Pre- and post-processing :h5 +Pre- and post-processing :h4 Various pre- and post-processing serial tools are packaged with LAMMPS; see these "doc pages"_Section_tools.html. :ulb,l @@ -247,7 +247,7 @@ Pizza.py WWW site"_pizza. :l :link(pizza,http://www.sandia.gov/~sjplimp/pizza.html) :link(python,http://www.python.org) -Specialized features :h5 +Specialized features :h4 LAMMPS can be built with optional packages which implement a variety of additional capabilities. An overview of all the packages is "given @@ -468,7 +468,7 @@ encouraged. :l :line -1.5 Acknowledgments and citations :h4,link(intro_5) +1.5 Acknowledgments and citations :h3,link(intro_5) LAMMPS development has been funded by the "US Department of Energy"_doe (DOE), through its CRADA, LDRD, ASCI, and Genomes-to-Life diff --git a/doc/src/Section_modify.txt b/doc/src/Section_modify.txt index 7d1fe03d0171e10990b711915bfb837abb1e4197..f1d55758c8b0b498710d2f9c2e83eb9834817481 100644 --- a/doc/src/Section_modify.txt +++ b/doc/src/Section_modify.txt @@ -8,7 +8,7 @@ Section"_Section_python.html :c :line -10. Modifying & extending LAMMPS :h3 +10. Modifying & extending LAMMPS :h2 This section describes how to customize LAMMPS by modifying and extending its source code. diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt index efbe5a4305e2d737016dfb9ef9ce286e854d6fd5..ade75c588f071fc75fb85e35b9e28e304f693070 100644 --- a/doc/src/Section_packages.txt +++ b/doc/src/Section_packages.txt @@ -8,7 +8,7 @@ Section"_Section_accelerate.html :c :line -4. Packages :h3 +4. Packages :h2 This section gives an overview of the optional packages that extend LAMMPS functionality with instructions on how to build LAMMPS with diff --git a/doc/src/Section_perf.txt b/doc/src/Section_perf.txt index 0cc79b094333da98aed76917e26cb759e908225e..9998cb0d9a1371fdcca7c6e927c49925bb6f81d2 100644 --- a/doc/src/Section_perf.txt +++ b/doc/src/Section_perf.txt @@ -6,7 +6,7 @@ :line -8. Performance & scalability :h3 +8. Performance & scalability :h2 Current LAMMPS performance is discussed on the Benchmarks page of the "LAMMPS WWW Site"_lws where CPU timings and parallel efficiencies are diff --git a/doc/src/Section_python.txt b/doc/src/Section_python.txt index 26e1c84c09268afca3593a66eb7925bd0d52683d..09a84fa3957c49fb6e02d6df9c69b725371d0506 100644 --- a/doc/src/Section_python.txt +++ b/doc/src/Section_python.txt @@ -6,7 +6,7 @@ :line -11. Python interface to LAMMPS :h3 +11. Python interface to LAMMPS :h2 LAMMPS can work together with Python in three ways. First, Python can wrap LAMMPS through the "LAMMPS library @@ -443,7 +443,7 @@ If an error occurs, carefully go thru the steps in "Section library and about insuring Python can find the necessary two files it needs. -[Test LAMMPS and Python in serial:] :h5 +[Test LAMMPS and Python in serial:] :h4 To run a LAMMPS test in serial, type these lines into Python interactively from the bench directory: @@ -462,7 +462,7 @@ typed something like: lmp_g++ -in in.lj :pre -[Test LAMMPS and Python in parallel:] :h5 +[Test LAMMPS and Python in parallel:] :h4 To run LAMMPS in parallel, assuming you have installed the "PyPar"_https://github.com/daleroberts/pypar package as discussed @@ -510,7 +510,7 @@ described in the PyPar documentation. The last line of your Python script should be pypar.finalize(), to insure MPI is shut down correctly. -[Running Python scripts:] :h5 +[Running Python scripts:] :h4 Note that any Python script (not just for LAMMPS) can be invoked in one of several ways: diff --git a/doc/src/Section_start.txt b/doc/src/Section_start.txt index 6473c346dce1acbdf9a220d4149c6925de0c0cc3..7d456171dc5f26a3362b2bbdbb6fe8634a245802 100644 --- a/doc/src/Section_start.txt +++ b/doc/src/Section_start.txt @@ -6,7 +6,7 @@ :line -2. Getting Started :h3 +2. Getting Started :h2 This section describes how to build and run LAMMPS, for both new and experienced users. @@ -22,7 +22,7 @@ experienced users. :line -2.1 What's in the LAMMPS distribution :h4,link(start_1) +2.1 What's in the LAMMPS distribution :h3,link(start_1) When you download a LAMMPS tarball you will need to unzip and untar the downloaded file with the following commands, after placing the @@ -64,7 +64,7 @@ launch a LAMMPS Windows executable on a Windows box. :line -2.2 Making LAMMPS :h4,link(start_2) +2.2 Making LAMMPS :h3,link(start_2) This section has the following sub-sections: @@ -77,7 +77,7 @@ This section has the following sub-sections: :line -Read this first :h5,link(start_2_1) +Read this first :h4,link(start_2_1) If you want to avoid building LAMMPS yourself, read the preceding section about options available for downloading and installing @@ -148,9 +148,9 @@ include it in the LAMMPS distribution. :line -Steps to build a LAMMPS executable :h5,link(start_2_2) +Steps to build a LAMMPS executable :h4,link(start_2_2) -Step 0 :h6 +Step 0 :h5 The src directory contains the C++ source and header files for LAMMPS. It also contains a top-level Makefile and a MAKE sub-directory with @@ -198,7 +198,7 @@ Note that by default only a few of LAMMPS optional packages are installed. To build LAMMPS with optional packages, see "this section"_#start_3 below. -Step 1 :h6 +Step 1 :h5 If Step 0 did not work, you will need to create a low-level Makefile for your machine, like Makefile.foo. You should make a copy of an @@ -209,13 +209,13 @@ the first line, the "compiler/linker settings" section, and the file in src/MAKE/MINE and it will not be altered by any future LAMMPS updates. -Step 2 :h6 +Step 2 :h5 Change the first line of Makefile.foo to list the word "foo" after the "#", and whatever other options it will set. This is the line you will see if you just type "make". -Step 3 :h6 +Step 3 :h5 The "compiler/linker settings" section lists compiler and linker settings for your C++ compiler, including optimization flags. You can @@ -244,7 +244,7 @@ first time on a new platform, a long list of *.d files will be printed out rapidly. This is not an error; it is the Makefile doing its normal creation of dependencies. -Step 4 :h6 +Step 4 :h5 The "system-specific settings" section has several parts. Note that if you change any -D setting in this section, you should do a full @@ -345,7 +345,7 @@ platforms. The -DPACK_ARRAY setting is the default. See the "kspace_style"_kspace_style.html command for info about PPPM. See Step 6 below for info about building LAMMPS with an FFT library. -Step 5 :h6 +Step 5 :h5 The 3 MPI variables are used to specify an MPI library to build LAMMPS with. Note that you do not need to set these if you use the MPI @@ -401,7 +401,7 @@ Note that the ANSI-standard function clock() rolls over after an hour or so, and is therefore insufficient for timing long LAMMPS simulations. -Step 6 :h6 +Step 6 :h5 The 3 FFT variables allow you to specify an FFT library which LAMMPS uses (for performing 1d FFTs) when running the particle-particle @@ -482,7 +482,7 @@ double-precision library (libdfftw.a and not the default libfftw.a), then you can specify -DFFT_SIZE (and not -DFFT_SINGLE), and specify -ldfftw to use double-precision FFTs. -Step 7 :h6 +Step 7 :h5 The 3 JPG variables allow you to specify a JPEG and/or PNG library which LAMMPS uses when writing out JPEG or PNG files via the "dump @@ -505,13 +505,13 @@ find it. As before, if these header and library files are in the usual place on your machine, you may not need to set these variables. -Step 8 :h6 +Step 8 :h5 Note that by default only a few of LAMMPS optional packages are installed. To build LAMMPS with optional packages, see "this section"_#start_3 below, before proceeding to Step 9. -Step 9 :h6 +Step 9 :h5 That's it. Once you have a correct Makefile.foo, and you have pre-built any other needed libraries (e.g. MPI, FFT, etc) all you need @@ -530,7 +530,7 @@ You should get the executable lmp_foo when the build is complete. :line -Errors that can occur when making LAMMPS :h5 :link(start_2_3) +Errors that can occur when making LAMMPS :h4 :link(start_2_3) If an error occurs when building LAMMPS, the compiler or linker will state very explicitly what the problem is. The error message should @@ -567,21 +567,21 @@ above in Step 4. :line -Additional build tips :h5,link(start_2_4) +Additional build tips :h4,link(start_2_4) -Building LAMMPS for multiple platforms. :h6 +Building LAMMPS for multiple platforms. :h5 You can make LAMMPS for multiple platforms from the same src directory. Each target creates its own object sub-directory called Obj_target where it stores the system-specific *.o files. -Cleaning up. :h6 +Cleaning up. :h5 Typing "make clean-all" or "make clean-machine" will delete *.o object files created when LAMMPS is built, for either all builds or for a particular machine. -Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL :h6 +Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL :h5 As explained above, any of these 3 settings can be specified on the LMP_INC line in your low-level src/MAKE/Makefile.foo. @@ -631,14 +631,14 @@ neighbor lists and would run very slowly in terms of CPU secs/timestep. :line -Building for a Mac :h5,link(start_2_5) +Building for a Mac :h4,link(start_2_5) OS X is a derivative of BSD Unix, so it should just work. See the src/MAKE/MACHINES/Makefile.mac and Makefile.mac_mpi files. :line -Building for Windows :h5,link(start_2_6) +Building for Windows :h4,link(start_2_6) If you want to build a Windows version of LAMMPS, you can build it yourself, but it may require some effort. LAMMPS expects a Unix-like @@ -678,7 +678,7 @@ examples, but no source code. :line -2.3 Making LAMMPS with optional packages :h4,link(start_3) +2.3 Making LAMMPS with optional packages :h3,link(start_3) This section has the following sub-sections: @@ -688,7 +688,7 @@ This section has the following sub-sections: :line -Package basics: :h5,link(start_3_1) +Package basics: :h4,link(start_3_1) The source code for LAMMPS is structured as a set of core files which are always included, plus optional packages. Packages are groups of @@ -719,7 +719,7 @@ known to your executable, and immediately exit. :line -Including/excluding packages :h5,link(start_3_2) +Including/excluding packages :h4,link(start_3_2) To use (or not use) a package you must install it (or un-install it) before building LAMMPS. From the src directory, this is as simple as: @@ -823,7 +823,7 @@ options. :line -Packages that require extra libraries :h5,link(start_3_3) +Packages that require extra libraries :h4,link(start_3_3) A few of the standard and user packages require extra libraries. See "Section 4"_Section_packages.html for two tables of packages which @@ -925,7 +925,7 @@ Makefile.opt :ul :line -2.4 Building LAMMPS as a library :h4,link(start_4) +2.4 Building LAMMPS as a library :h3,link(start_4) LAMMPS can be built as either a static or shared library, which can then be called from another application or a scripting language. See @@ -933,7 +933,7 @@ then be called from another application or a scripting language. See LAMMPS to other codes. See "this section"_Section_python.html for more info on wrapping and running LAMMPS from Python. -Static library :h5 +Static library :h4 To build LAMMPS as a static library (*.a file on Linux), type @@ -947,7 +947,7 @@ will create the file liblammps_foo.a which another application can link to. It will also create a soft link liblammps.a, which will point to the most recently built static library. -Shared library :h5 +Shared library :h4 To build LAMMPS as a shared library (*.so file on Linux), which can be dynamically loaded, e.g. from Python, type @@ -1004,7 +1004,7 @@ You may need to use "sudo make install" in place of the last line if you do not have write privileges for /usr/local/lib. The end result should be the file /usr/local/lib/libmpich.so. -[Additional requirement for using a shared library:] :h5 +[Additional requirement for using a shared library:] :h4 The operating system finds shared libraries to load at run-time using the environment variable LD_LIBRARY_PATH. So you may wish to copy the @@ -1019,7 +1019,7 @@ For the csh or tcsh shells, you would add something like this to your setenv LD_LIBRARY_PATH $\{LD_LIBRARY_PATH\}:/home/sjplimp/lammps/src :pre -Calling the LAMMPS library :h5 +Calling the LAMMPS library :h4 Either flavor of library (static or shared) allows one or more LAMMPS objects to be instantiated from the calling program. @@ -1047,7 +1047,7 @@ interface and how to extend it for your needs. :line -2.5 Running LAMMPS :h4,link(start_5) +2.5 Running LAMMPS :h3,link(start_5) By default, LAMMPS runs by reading commands from standard input. Thus if you run the LAMMPS executable by itself, e.g. @@ -1193,7 +1193,7 @@ more processors or setup a smaller problem. :line -2.6 Command-line options :h4,link(start_6) +2.6 Command-line options :h3,link(start_6) At run time, LAMMPS recognizes several optional command-line switches which may be used in any order. Either the full word or a one-or-two @@ -1623,7 +1623,7 @@ negative numeric value. It is OK if the first value1 starts with a :line -2.7 LAMMPS screen output :h4,link(start_7) +2.7 LAMMPS screen output :h3,link(start_7) As LAMMPS reads an input script, it prints information to both the screen and a log file about significant actions it takes to setup a @@ -1779,7 +1779,7 @@ communication, roughly 75% in the example above. :line -2.8 Tips for users of previous LAMMPS versions :h4,link(start_8) +2.8 Tips for users of previous LAMMPS versions :h3,link(start_8) The current C++ began with a complete rewrite of LAMMPS 2001, which was written in F90. Features of earlier versions of LAMMPS are listed diff --git a/doc/src/Section_tools.txt b/doc/src/Section_tools.txt index e85c0d818f5e767c3a240d12971d278c4ffb01fe..7cc07cbec55a5e7c4f3545c623875be8cc6919cc 100644 --- a/doc/src/Section_tools.txt +++ b/doc/src/Section_tools.txt @@ -8,7 +8,7 @@ Section"_Section_modify.html :c :line -9. Additional tools :h3 +9. Additional tools :h2 LAMMPS is designed to be a computational kernel for performing molecular dynamics computations. Additional pre- and post-processing @@ -75,7 +75,7 @@ own sub-directories with their own Makefiles and/or README files. :line -amber2lmp tool :h4,link(amber) +amber2lmp tool :h3,link(amber) The amber2lmp sub-directory contains two Python scripts for converting files back-and-forth between the AMBER MD code and LAMMPS. See the @@ -90,7 +90,7 @@ necessary modifications yourself. :line -binary2txt tool :h4,link(binary) +binary2txt tool :h3,link(binary) The file binary2txt.cpp converts one or more binary LAMMPS dump file into ASCII text files. The syntax for running the tool is @@ -103,7 +103,7 @@ since binary files are not compatible across all platforms. :line -ch2lmp tool :h4,link(charmm) +ch2lmp tool :h3,link(charmm) The ch2lmp sub-directory contains tools for converting files back-and-forth between the CHARMM MD code and LAMMPS. @@ -128,7 +128,7 @@ Chris Lorenz (chris.lorenz at kcl.ac.uk), King's College London. :line -chain tool :h4,link(chain) +chain tool :h3,link(chain) The file chain.f creates a LAMMPS data file containing bead-spring polymer chains and/or monomer solvent atoms. It uses a text file @@ -145,7 +145,7 @@ system for the "chain benchmark"_Section_perf.html. :line -colvars tools :h4,link(colvars) +colvars tools :h3,link(colvars) The colvars directory contains a collection of tools for postprocessing data produced by the colvars collective variable library. @@ -167,7 +167,7 @@ gmail.com) at ICTP, Italy. :line -createatoms tool :h4,link(createatoms) +createatoms tool :h3,link(createatoms) The tools/createatoms directory contains a Fortran program called createAtoms.f which can generate a variety of interesting crystal @@ -180,7 +180,7 @@ The tool is authored by Xiaowang Zhou (Sandia), xzhou at sandia.gov. :line -doxygen tool :h4,link(doxygen) +doxygen tool :h3,link(doxygen) The tools/doxygen directory contains a shell script called doxygen.sh which can generate a call graph and API lists using @@ -192,7 +192,7 @@ The tool is authored by Nandor Tamaskovics, numericalfreedom at googlemail.com. :line -drude tool :h4,link(drude) +drude tool :h3,link(drude) The tools/drude directory contains a Python script called polarizer.py which can add Drude oscillators to a LAMMPS @@ -205,7 +205,7 @@ at univ-bpclermont.fr, alain.dequidt at univ-bpclermont.fr :line -eam database tool :h4,link(eamdb) +eam database tool :h3,link(eamdb) The tools/eam_database directory contains a Fortran program that will generate EAM alloy setfl potential files for any combination of 16 @@ -221,7 +221,7 @@ X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69, :line -eam generate tool :h4,link(eamgn) +eam generate tool :h3,link(eamgn) The tools/eam_generate directory contains several one-file C programs that convert an analytic formula into a tabulated "embedded atom @@ -234,7 +234,7 @@ The source files and potentials were provided by Gerolf Ziegenhain :line -eff tool :h4,link(eff) +eff tool :h3,link(eff) The tools/eff directory contains various scripts for generating structures and post-processing output for simulations using the @@ -245,7 +245,7 @@ These tools were provided by Andres Jaramillo-Botero at CalTech :line -emacs tool :h4,link(emacs) +emacs tool :h3,link(emacs) The tools/emacs directory contains a Lips add-on file for Emacs that enables a lammps-mode for editing of input scripts when using Emacs, @@ -256,7 +256,7 @@ These tools were provided by Aidan Thompson at Sandia :line -fep tool :h4,link(fep) +fep tool :h3,link(fep) The tools/fep directory contains Python scripts useful for post-processing results from performing free-energy perturbation @@ -269,7 +269,7 @@ See README file in the tools/fep directory. :line -i-pi tool :h4,link(ipi) +i-pi tool :h3,link(ipi) The tools/i-pi directory contains a version of the i-PI package, with all the LAMMPS-unrelated files removed. It is provided so that it can @@ -286,7 +286,7 @@ calculations with LAMMPS. :line -ipp tool :h4,link(ipp) +ipp tool :h3,link(ipp) The tools/ipp directory contains a Perl script ipp which can be used to facilitate the creation of a complicated file (say, a lammps input @@ -300,7 +300,7 @@ tools/createatoms tool's input file. :line -kate tool :h4,link(kate) +kate tool :h3,link(kate) The file in the tools/kate directory is an add-on to the Kate editor in the KDE suite that allow syntax highlighting of LAMMPS input @@ -311,7 +311,7 @@ The file was provided by Alessandro Luigi Sellerio :line -lmp2arc tool :h4,link(arc) +lmp2arc tool :h3,link(arc) The lmp2arc sub-directory contains a tool for converting LAMMPS output files to the format for Accelrys' Insight MD code (formerly @@ -327,7 +327,7 @@ Greathouse at Sandia (jagreat at sandia.gov). :line -lmp2cfg tool :h4,link(cfg) +lmp2cfg tool :h3,link(cfg) The lmp2cfg sub-directory contains a tool for converting LAMMPS output files into a series of *.cfg files which can be read into the @@ -338,7 +338,7 @@ This tool was written by Ara Kooser at Sandia (askoose at sandia.gov). :line -matlab tool :h4,link(matlab) +matlab tool :h3,link(matlab) The matlab sub-directory contains several "MATLAB"_matlabhome scripts for post-processing LAMMPS output. The scripts include readers for log @@ -356,7 +356,7 @@ These scripts were written by Arun Subramaniyan at Purdue Univ :line -micelle2d tool :h4,link(micelle) +micelle2d tool :h3,link(micelle) The file micelle2d.f creates a LAMMPS data file containing short lipid chains in a monomer solution. It uses a text file containing lipid @@ -373,7 +373,7 @@ definition file. This tool was used to create the system for the :line -moltemplate tool :h4,link(moltemplate) +moltemplate tool :h3,link(moltemplate) The moltemplate sub-directory contains a Python-based tool for building molecular systems based on a text-file description, and @@ -387,7 +387,7 @@ supports it. It has its own WWW page at :line -msi2lmp tool :h4,link(msi) +msi2lmp tool :h3,link(msi) The msi2lmp sub-directory contains a tool for creating LAMMPS template input and data files from BIOVIA's Materias Studio files (formerly Accelrys' @@ -404,7 +404,7 @@ See the README file in the tools/msi2lmp folder for more information. :line -phonon tool :h4,link(phonon) +phonon tool :h3,link(phonon) The phonon sub-directory contains a post-processing tool useful for analyzing the output of the "fix phonon"_fix_phonon.html command in @@ -419,7 +419,7 @@ University. :line -polybond tool :h4,link(polybond) +polybond tool :h3,link(polybond) The polybond sub-directory contains a Python-based tool useful for performing "programmable polymer bonding". The Python file @@ -433,7 +433,7 @@ This tool was written by Zachary Kraus at Georgia Tech. :line -pymol_asphere tool :h4,link(pymol) +pymol_asphere tool :h3,link(pymol) The pymol_asphere sub-directory contains a tool for converting a LAMMPS dump file that contains orientation info for ellipsoidal @@ -451,7 +451,7 @@ This tool was written by Mike Brown at Sandia. :line -python tool :h4,link(pythontools) +python tool :h3,link(pythontools) The python sub-directory contains several Python scripts that perform common LAMMPS post-processing tasks, such as: @@ -467,7 +467,7 @@ README for more info on Pizza.py and how to use these scripts. :line -reax tool :h4,link(reax_tool) +reax tool :h3,link(reax_tool) The reax sub-directory contains stand-alond codes that can post-process the output of the "fix reax/bonds"_fix_reax_bonds.html @@ -478,7 +478,7 @@ These tools were written by Aidan Thompson at Sandia. :line -smd tool :h4,link(smd) +smd tool :h3,link(smd) The smd sub-directory contains a C++ file dump2vtk_tris.cpp and Makefile which can be compiled and used to convert triangle output @@ -494,7 +494,7 @@ Ernst Mach Institute in Germany (georg.ganzenmueller at emi.fhg.de). :line -vim tool :h4,link(vim) +vim tool :h3,link(vim) The files in the tools/vim directory are add-ons to the VIM editor that allow easier editing of LAMMPS input scripts. See the README.txt @@ -505,7 +505,7 @@ ziegenhain.com) :line -xmgrace tool :h4,link(xmgrace) +xmgrace tool :h3,link(xmgrace) The files in the tools/xmgrace directory can be used to plot the thermodynamic data in LAMMPS log files via the xmgrace plotting diff --git a/doc/src/body.txt b/doc/src/body.txt index 344e5b1d6597c4440125a7225d345ae412c33a27..8d49efdae40eed30f9c7ec82e704adc3aef44771 100644 --- a/doc/src/body.txt +++ b/doc/src/body.txt @@ -6,7 +6,7 @@ :line -Body particles :h1 +Body particles :h2 [Overview:] diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 4e4b0b455532c46d46edfb290e474b66fd5eadff..955383bd1b1968fc2f2d35e8934caa1b30402ff2 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -26,34 +26,26 @@ tutorial_drude.html tutorial_github.html tutorial_pylammps.html +lammps_support.html body.html manifolds.html lammps_commands.html -angle_coeff.html -angle_style.html atom_modify.html atom_style.html balance.html -bond_coeff.html -bond_style.html -bond_write.html boundary.html box.html change_box.html clear.html comm_modify.html comm_style.html -compute.html -compute_modify.html create_atoms.html create_bonds.html create_box.html delete_atoms.html delete_bonds.html dielectric.html -dihedral_coeff.html -dihedral_style.html dimension.html displace_atoms.html dump.html @@ -65,18 +57,12 @@ dump_netcdf.html dump_vtk.html dump_cfg_uef.html echo.html -fix.html -fix_modify.html group.html group2ndx.html if.html -improper_coeff.html -improper_style.html include.html info.html jump.html -kspace_modify.html -kspace_style.html label.html lattice.html log.html @@ -91,10 +77,6 @@ neighbor.html newton.html next.html package.html -pair_coeff.html -pair_modify.html -pair_style.html -pair_write.html partition.html prd.html print.html @@ -135,6 +117,9 @@ write_data.html write_dump.html write_restart.html +lammps_commands_fix.html +fix.html +fix_modify.html fix_adapt.html fix_adapt_fep.html fix_addforce.html @@ -300,6 +285,9 @@ fix_wall_reflect.html fix_wall_region.html fix_wall_srd.html +lammps_commands_compute.html +compute.html +compute_modify.html compute_ackland_atom.html compute_angle.html compute_angle_local.html @@ -418,6 +406,11 @@ compute_vcm_chunk.html compute_voronoi_atom.html compute_xrd.html +lammps_commands_pair.html +pair_style.html +pair_coeff.html +pair_modify.html +pair_write.html pair_adp.html pair_agni.html pair_airebo.html @@ -526,6 +519,10 @@ pair_yukawa_colloid.html pair_zbl.html pair_zero.html +lammps_commands_bond.html +bond_style.html +bond_coeff.html +bond_write.html bond_class2.html bond_fene.html bond_fene_expand.html @@ -542,6 +539,9 @@ bond_quartic.html bond_table.html bond_zero.html +lammps_commands_angle.html +angle_style.html +angle_coeff.html angle_charmm.html angle_class2.html angle_cosine.html @@ -562,6 +562,9 @@ angle_sdk.html angle_table.html angle_zero.html +lammps_commands_dihedral.html +dihedral_style.html +dihedral_coeff.html dihedral_charmm.html dihedral_class2.html dihedral_cosine_shift_exp.html @@ -578,6 +581,9 @@ dihedral_spherical.html dihedral_table.html dihedral_zero.html +lammps_commands_improper.html +improper_style.html +improper_coeff.html improper_class2.html improper_cossq.html improper_cvff.html @@ -591,6 +597,11 @@ improper_ring.html improper_umbrella.html improper_zero.html +lammps_commands_kspace.html +kspace_style.html +kspace_modify.html + +lammps_commands_atc.html fix_atc.html USER/atc/man_add_molecule.html USER/atc/man_add_species.html diff --git a/doc/src/lammps_commands.txt b/doc/src/lammps_commands.txt index f9c2e7366a1d1c116096b337e6b1a7f98281a4ef..97ca099447b7b2227d4d4dce5724797acb0f5c78 100644 --- a/doc/src/lammps_commands.txt +++ b/doc/src/lammps_commands.txt @@ -8,3 +8,5 @@ command categories like compute styles or pair styles and so on. The documentation for the USER-ATC package fix_modify commands follow at the very end of this manual. + +General Commands :h2 diff --git a/doc/src/lammps_commands_angle.txt b/doc/src/lammps_commands_angle.txt new file mode 100644 index 0000000000000000000000000000000000000000..24a3136a3a62ef8f143a3ade27e48f70a5b860bd --- /dev/null +++ b/doc/src/lammps_commands_angle.txt @@ -0,0 +1,2 @@ + +Angle Style Commands :h2 diff --git a/doc/src/lammps_commands_atc.txt b/doc/src/lammps_commands_atc.txt new file mode 100644 index 0000000000000000000000000000000000000000..6cf2bb82393c3cb58a0f8efad826abcb78194275 --- /dev/null +++ b/doc/src/lammps_commands_atc.txt @@ -0,0 +1,2 @@ + +AtC Commands :h2 diff --git a/doc/src/lammps_commands_bond.txt b/doc/src/lammps_commands_bond.txt new file mode 100644 index 0000000000000000000000000000000000000000..5f6af7fee9f6e49f0f0dc34bfe6e370086e27183 --- /dev/null +++ b/doc/src/lammps_commands_bond.txt @@ -0,0 +1,2 @@ + +Bond Style Commands :h2 diff --git a/doc/src/lammps_commands_compute.txt b/doc/src/lammps_commands_compute.txt new file mode 100644 index 0000000000000000000000000000000000000000..cf233abccf52f75481ee812de5ae682c8b6d3043 --- /dev/null +++ b/doc/src/lammps_commands_compute.txt @@ -0,0 +1,2 @@ + +Compute Commands :h2 diff --git a/doc/src/lammps_commands_dihedral.txt b/doc/src/lammps_commands_dihedral.txt new file mode 100644 index 0000000000000000000000000000000000000000..c93a1eb0cdd82ae2dc3253ac406b524ae8498b75 --- /dev/null +++ b/doc/src/lammps_commands_dihedral.txt @@ -0,0 +1,2 @@ + +Dihedral Style Commands :h2 diff --git a/doc/src/lammps_commands_fix.txt b/doc/src/lammps_commands_fix.txt new file mode 100644 index 0000000000000000000000000000000000000000..32345196e3fbc2b7f6cd93ec71a4ed31489da658 --- /dev/null +++ b/doc/src/lammps_commands_fix.txt @@ -0,0 +1,2 @@ + +Fix Commands :h2 diff --git a/doc/src/lammps_commands_improper.txt b/doc/src/lammps_commands_improper.txt new file mode 100644 index 0000000000000000000000000000000000000000..fd580cebd569d005ffc1248e9de2528c0da064d0 --- /dev/null +++ b/doc/src/lammps_commands_improper.txt @@ -0,0 +1,2 @@ + +Improper Style Commands :h2 diff --git a/doc/src/lammps_commands_kspace.txt b/doc/src/lammps_commands_kspace.txt new file mode 100644 index 0000000000000000000000000000000000000000..a187b55d379fa52fc678266c270cc1fbf5dc6d69 --- /dev/null +++ b/doc/src/lammps_commands_kspace.txt @@ -0,0 +1,2 @@ + +Kspace Style Commands :h2 diff --git a/doc/src/lammps_commands_pair.txt b/doc/src/lammps_commands_pair.txt new file mode 100644 index 0000000000000000000000000000000000000000..ee2789a215f5791e865ee03517a46b4ee645c3f2 --- /dev/null +++ b/doc/src/lammps_commands_pair.txt @@ -0,0 +1,2 @@ + +Pair Style Commands :h2 diff --git a/doc/src/lammps_support.txt b/doc/src/lammps_support.txt new file mode 100644 index 0000000000000000000000000000000000000000..fa460ce6c23054e8409ad9b6e5392173c0972995 --- /dev/null +++ b/doc/src/lammps_support.txt @@ -0,0 +1,7 @@ + +Supporting Information :h1 + +This section of the manual contains supporting information that +is not documenting individual commands but general concepts and +supporting information about entities like body particles or +manifolds. diff --git a/doc/src/manifolds.txt b/doc/src/manifolds.txt index 36c6caacb7d81262910f53f80bf8c384696f5a88..1013d8fab68f91cb2d5113b0cde132d7fc1f4385 100644 --- a/doc/src/manifolds.txt +++ b/doc/src/manifolds.txt @@ -6,7 +6,7 @@ :line -Manifolds (surfaces) :h1 +Manifolds (surfaces) :h2 [Overview:]