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README
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README
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@ -14,10 +14,10 @@ LAMMPS is a classical molecular dynamics simulation code designed to
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run efficiently on parallel computers. It was developed at Sandia
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National Laboratories, a US Department of Energy facility, with
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funding from the DOE. It is an open-source code, distributed freely
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under the terms of the GNU Public License (GPL).
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under the terms of the GNU Public License (GPL) version 2.
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The primary author of the code is Steve Plimpton, who can be emailed
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at sjplimp@sandia.gov. The LAMMPS WWW Site at lammps.sandia.gov has
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at sjplimp@sandia.gov. The LAMMPS WWW Site at www.lammps.org has
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more information about the code and its uses.
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The LAMMPS distribution includes the following files and directories:
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@ -37,14 +37,14 @@ tools pre- and post-processing tools
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Point your browser at any of these files to get started:
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https://lammps.sandia.gov/doc/Manual.html LAMMPS manual
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https://lammps.sandia.gov/doc/Intro.html hi-level introduction
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https://lammps.sandia.gov/doc/Build.html how to build LAMMPS
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https://lammps.sandia.gov/doc/Run_head.html how to run LAMMPS
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https://lammps.sandia.gov/doc/Commands_all.html Table of available commands
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https://lammps.sandia.gov/doc/Library.html LAMMPS library interfaces
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https://lammps.sandia.gov/doc/Modify.html how to modify and extend LAMMPS
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https://lammps.sandia.gov/doc/Developer.html LAMMPS developer info
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https://docs.lammps.org/Manual.html LAMMPS manual
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https://docs.lammps.org/Intro.html hi-level introduction
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https://docs.lammps.org/Build.html how to build LAMMPS
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https://docs.lammps.org/Run_head.html how to run LAMMPS
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https://docs.lammps.org/Commands_all.html Table of available commands
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https://docs.lammps.org/Library.html LAMMPS library interfaces
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https://docs.lammps.org/Modify.html how to modify and extend LAMMPS
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https://docs.lammps.org/Developer.html LAMMPS developer info
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You can also create these doc pages locally:
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@ -1,7 +1,7 @@
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These are input scripts used to run benchmark tests for many of the
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interatomic potentials in LAMMPS. The results of running these
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scripts on different machines are shown on the Potentials section of
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the Benchmark page of the LAMMPS WWW site (lammps.sandia.gov/bench).
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the Benchmark page of the LAMMPS WWW site (https://www.lammps.org/bench.html).
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Examples are shown below of how to run these scripts. Log files for
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running them on 1 and 4 processors of a Linux box are included in the
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@ -2,7 +2,7 @@ LAMMPS benchmark problems
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This directory contains 5 benchmark problems which are discussed in
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the Benchmark section of the LAMMPS documentation, and on the
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Benchmark page of the LAMMPS WWW site (lammps.sandia.gov/bench).
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Benchmark page of the LAMMPS WWW site (https://www.lammps.org/bench.html).
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This directory also has several sub-directories:
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@ -11,7 +11,7 @@ KEPLER benchmark scripts for GPU cluster with Kepler GPUs
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POTENTIALS benchmarks scripts for various potentials in LAMMPS
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The results for all of these benchmarks are displayed and discussed on
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the Benchmark page of the LAMMPS WWW site: lammps.sandia.gov/bench.
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the Benchmark page of the LAMMPS WWW site: https://www.lammps.org/bench.html
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The remainder of this file refers to the 5 problems in the top-level
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of this directory and how to run them on CPUs, either in serial or
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@ -10,7 +10,7 @@ systems. Some of the directories include a Python script, which can
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be used with the Pizza.py tool to create the data file, e.g. for
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collections of rigid bodies.
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The web site for Pizza.py is http://pizza.sandia.gov
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The web site for Pizza.py is https://pizza.sandia.gov
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For example, If you have Pizza.py installed you can type "pizza.py -f
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box.py", which creates the data.box data file in the box dir.
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@ -18,7 +18,7 @@ box.py", which creates the data.box data file in the box dir.
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If you uncomment the dump or dump image lines in the input scripts the
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runs will produce dump files or JPG images which you can view or
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animate. See the Movies page of the LAMMPS web site
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(http://lammps.sandia.gov/movies.html), for animations of these
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(https://www.lammps.org/movies.html), for animations of these
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scripts. Most were done using the dump image command. A few were
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done using the gl tool in Pizza.py; the Pizza.py scripts that do the
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animation are given in the directory, e.g. as line.viz.py.
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@ -37,7 +37,7 @@ produce dump snapshots of the running simulation in any of 3 formats.
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If you uncomment the dump command in the input script, a text dump
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file will be produced, which can be animated by various visualization
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programs (see http://lammps.sandia.gov/viz.html) such as Ovito, VMD,
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programs (see https://www.lammps.org/viz.html) such as Ovito, VMD,
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or AtomEye.
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If you uncomment the dump image command in the input script, and
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@ -28,7 +28,7 @@ minute or so and produce the accompanying log files and profile files
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(for velocity or momentum flux).
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See the Movies page of the LAMMPS web site
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(http://lammps.sandia.gov/movies.html), for animations of the NEMD
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(https://www.lammps.org/movies.html), for animations of the NEMD
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scripts, created using the dump image command.
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The state point of the LJ fluid is rho* = 0.6, T* = 1.0, and Rcut =
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@ -15,7 +15,7 @@ Questions: Mitchell Wood, mitwood@sandia.gov
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The file is read line by line looking for keywords to set up this run.
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It will read in the configuration given by the argument of the read_data command, which is supplied in this distribution.
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The type of simulation is set by the 'fix' commands, dynamic charges are controlled with 'fix qeq' and the integration style is given as 'fix nve' here.
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More information about each of the individual commands can be found online at lammps.sandia.gov in the user manual section.
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More information about each of the individual commands can be found online at www.lammps.org in the user manual section.
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*There are four free variables in this file, three of which control the size of the simulation and the last will dictate how many MD time steps are taken.
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*The size of the system is controlled by the 'replicate' command given the values of $x, $y and $z.
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@ -27,7 +27,7 @@ Questions: Mitchell Wood, mitwood@sandia.gov
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lmp_serial -in in.reaxc.hns -v x 2 -v y 2 -v z 2 -v t 100
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2) LAMMPS Data file for crystalline HNS
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This file matches the LAMMPS data format, more information about this data structure can be found at lammps.sandia.gov
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This file matches the LAMMPS data format, more information about this data structure can be found at www.lammps.org
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This particular data file is of the energetic material Hexanitrostilbene (HNS) with atom_style charge (id type q x y z).
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The file contains eight molecules (2 unit cells).
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@ -29,7 +29,7 @@ LAMMPS styles and neighbor list builds using CUDA, OpenCL, or ROCm HIP.
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Pair styles supported by this library are marked in the list of Pair style
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potentials with a "g". See the online version at:
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https://lammps.sandia.gov/doc/Commands_pair.html
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https://docs.lammps.org/Commands_pair.html
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In addition the (plain) pppm kspace style is supported as well.
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@ -4,7 +4,7 @@ This folder contains examples showcasing the usage of the PyLammps Python
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interface and Jupyter notebooks. To use this you will need LAMMPS compiled as
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a shared library and the LAMMPS Python package installed.
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An extensive guide on how to achieve this is documented in the [LAMMPS manual](https://lammps.sandia.gov/doc/Python_install.html). There is also a [PyLammps tutorial](https://lammps.sandia.gov/doc/Howto_pylammps.html).
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An extensive guide on how to achieve this is documented in the [LAMMPS manual](https://docs.lammps.org/Python_install.html). There is also a [PyLammps tutorial](https://docs.lammps.org/Howto_pylammps.html).
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The following will show one way of creating a Python virtual environment
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which has both LAMMPS and its Python package installed:
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@ -1,6 +1,6 @@
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## reorder_remd_traj
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LAMMPS Replica Exchange Molecular Dynamics (REMD) trajectories (implemented using the temper command) are arranged by replica, i.e., each trajectory is a continuous replica that records all the ups and downs in temperature. However, often the requirement is that trajectories be continuous in temperature. This requires the LAMMPS REMD trajectories to be re-ordered, which LAMMPS does not do automatically. (see the discussion [here](https://lammps.sandia.gov/threads/msg60440.html)). The reorderLAMMPSREMD tool does exactly this in parallel (using MPI)
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LAMMPS Replica Exchange Molecular Dynamics (REMD) trajectories (implemented using the temper command) are arranged by replica, i.e., each trajectory is a continuous replica that records all the ups and downs in temperature. However, often the requirement is that trajectories be continuous in temperature. This requires the LAMMPS REMD trajectories to be re-ordered, which LAMMPS does not do automatically. (see the discussion [here](https://www.lammps.org/threads/msg60440.html)). The reorderLAMMPSREMD tool does exactly this in parallel (using MPI)
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(Protein folding trajectories in [Sanyal, Mittal and Shell, JPC, 2019, 151(4), 044111](https://aip.scitation.org/doi/abs/10.1063/1.5108761) were ordered in temperature space using this tool)
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@ -49,7 +49,7 @@ So, when the dust settles,
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- `n` = replica number (0-15 in this case). Note: trajectories **must be in default LAMMPS format **(so stuff like dcd won't work)
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- You will also have a master LAMMPS log file (`logfn`) that contains the swap history of all the replicas
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(for more details see [here](https://lammps.sandia.gov/doc/temper.html). Assume that this is called `log.peptide`
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(for more details see [here](https://docs.lammps.org/temper.html). Assume that this is called `log.peptide`
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- Further you must have a txt file that numpy can read which stores all the temperature values (say this is called `temps.txt`)
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