From 7dac513235d2ca9ca23165960620fccfb9c13ee0 Mon Sep 17 00:00:00 2001 From: "Steven J. Plimpton" <sjplimp@singsing.sandia.gov> Date: Fri, 17 Aug 2018 09:15:21 -0600 Subject: [PATCH] doc typos and push author details back to website --- README | 15 +- doc/src/Build_cmake.txt | 8 +- doc/src/Build_extras.txt | 2 +- doc/src/Build_package.txt | 2 +- doc/src/Howto_diffusion.txt | 2 +- doc/src/Howto_dispersion.txt | 2 +- doc/src/Howto_temperature.txt | 2 +- doc/src/Intro_authors.txt | 364 +++------------------------------- 8 files changed, 44 insertions(+), 353 deletions(-) diff --git a/README b/README index 784b1cb13e..680986bf61 100644 --- a/README +++ b/README @@ -36,7 +36,14 @@ tools pre- and post-processing tools Point your browser at any of these files to get started: -doc/Manual.html the LAMMPS manual -doc/Section_intro.html hi-level introduction to LAMMPS -doc/Section_start.html how to build and use LAMMPS -doc/Developer.pdf LAMMPS developer guide +http://lammps.sandia.gov/doc/Manual.html the LAMMPS manual +http://lammps.sandia.gov/doc/Intro.html hi-level introduction +http://lammps.sandia.gov/doc/Build.html how to build LAMMPS +http://lammps.sandia.gov/doc/Run_head.html how to run LAMMPS +http://lammps.sandia.gov/doc/Developer.pdf LAMMPS developer guide + +You can also create these doc pages locally: + +% cd doc +% make html # creates HTML pages in doc/html +% make pdf # creates Manual.pdf and Developer.pdf diff --git a/doc/src/Build_cmake.txt b/doc/src/Build_cmake.txt index c42bb21c7e..38765c3d4e 100644 --- a/doc/src/Build_cmake.txt +++ b/doc/src/Build_cmake.txt @@ -13,12 +13,10 @@ This page is a short summary of how to use CMake to build LAMMPS. Details on CMake variables that enable specific LAMMPS build options are given on the pages linked to from the "Build"_Build.html doc page. -Richard Berger (Temple U) has also written a more comprehensive guide +Richard Berger (Temple U) has also written a "more comprehensive +guide"_https://github.com/lammps/lammps/blob/master/cmake/README.md for how to use CMake to build LAMMPS. If you are new to CMake it is a -good place to start: - -"Bulding LAMMPS using -CMake"_https://github.com/lammps/lammps/blob/master/cmake/README.md +good place to start. :line diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt index 6bbf504496..67c84e54b1 100644 --- a/doc/src/Build_extras.txt +++ b/doc/src/Build_extras.txt @@ -48,7 +48,7 @@ This is the list of packages that may require additional steps. "USER-QMMM"_#user-qmmm, "USER-QUIP"_#user-quip, "USER-SMD"_#user-smd, -"USER-VTK"_#user-vtk :tb(c=6,ea=c) +"USER-VTK"_#user-vtk :tb(c=6,ea=c,a=l) :line diff --git a/doc/src/Build_package.txt b/doc/src/Build_package.txt index 0c7d1917de..4f71e9eb18 100644 --- a/doc/src/Build_package.txt +++ b/doc/src/Build_package.txt @@ -59,7 +59,7 @@ packages: "USER-QMMM"_Build_extras.html#user-qmmm, "USER-QUIP"_Build_extras.html#user-quip, "USER-SMD"_Build_extras.html#user-smd, -"USER-VTK"_Build_extras.html#user-vtk :tb(c=6,ea=c) +"USER-VTK"_Build_extras.html#user-vtk :tb(c=6,ea=c,a=l) The mechanism for including packages is simple but different for CMake versus make. diff --git a/doc/src/Howto_diffusion.txt b/doc/src/Howto_diffusion.txt index 401c1e359c..6c920c9bc3 100644 --- a/doc/src/Howto_diffusion.txt +++ b/doc/src/Howto_diffusion.txt @@ -7,7 +7,7 @@ Documentation"_ld - "LAMMPS Commands"_lc :c :line -Calculate a diffusion coefficient :h3 +Calculate diffusion coefficients :h3 The diffusion coefficient D of a material can be measured in at least 2 ways using various options in LAMMPS. See the examples/DIFFUSE diff --git a/doc/src/Howto_dispersion.txt b/doc/src/Howto_dispersion.txt index 4ea286258e..8a5953d84d 100644 --- a/doc/src/Howto_dispersion.txt +++ b/doc/src/Howto_dispersion.txt @@ -7,7 +7,7 @@ Documentation"_ld - "LAMMPS Commands"_lc :c :line -Long-raage dispersion settings :h3 +Long-range dispersion settings :h3 The PPPM method computes interactions by splitting the pair potential into two parts, one of which is computed in a normal pairwise fashion, diff --git a/doc/src/Howto_temperature.txt b/doc/src/Howto_temperature.txt index 8a9e262da1..896cc96a40 100644 --- a/doc/src/Howto_temperature.txt +++ b/doc/src/Howto_temperature.txt @@ -7,7 +7,7 @@ Documentation"_ld - "LAMMPS Commands"_lc :c :line -Calcalate temperature :h3 +Calculate temperature :h3 Temperature is computed as kinetic energy divided by some number of degrees of freedom (and the Boltzmann constant). Since kinetic energy diff --git a/doc/src/Intro_authors.txt b/doc/src/Intro_authors.txt index 5d9efb3077..d6258f85a0 100644 --- a/doc/src/Intro_authors.txt +++ b/doc/src/Intro_authors.txt @@ -7,7 +7,7 @@ Documentation"_ld - "LAMMPS Commands"_lc :c :line -LAMMPS authors :h3 +Authors of LAMMPS :h3 The primary LAMMPS developers are at Sandia National Labs and Temple University: @@ -15,7 +15,8 @@ University: "Steve Plimpton"_sjp, sjplimp at sandia.gov Aidan Thompson, athomps at sandia.gov Stan Moore, stamoor at sandia.gov -Axel Kohlmeyer, akohlmey at gmail.com :ul +Axel Kohlmeyer, akohlmey at gmail.com +Richard Berger, richard.berger at temple.edu :ul :link(sjp,http://www.cs.sandia.gov/~sjplimp) @@ -24,26 +25,30 @@ and Ray Shan, now at Materials Design. :line -The following folks are responsible for significant contributions to -the code, or other aspects of the LAMMPS development effort. Many of -the packages they have written are somewhat unique to LAMMPS and the -code would not be as general-purpose as it is without their expertise -and efforts. +The "Authors page"_http://lammps.sandia.gov/authors.html of the +"LAMMPS website"_lws has a comprhensive list of all the individuals who +have contributed code for a new feature or command or tool to LAMMPS. -Richard Berger (Temple U), Python interface, GitHub site, Sphinx doc pages +:line + +The following folks deserve special recognition. Many of the packages +they have written are unique for an MD code and LAMMPS would not be as +general-purpose as it is without their expertise and efforts. + +Metin Aktulga (MSU), USER-REAXC package for C version of ReaxFF +Mike Brown (Intel), GPU and USER-INTEL packages +Colin Denniston (U Western Ontario), USER-LB package +Georg Ganzenmuller (EMI), USER-SMD and USER-SPH packages +Andres Jaramillo-Botero (Caltech), USER-EFF package for electron force field +Reese Jones (Sandia) and colleagues, USER-ATC package for atom/continuum coupling +Christoph Kloss (DCS Computing), LIGGGHTS code for granular materials, built on top of LAMMPS +Rudra Mukherjee (JPL), POEMS package for articulated rigid body motion +Trung Ngyuen (Northwestern U), GPU and RIGID and BODY packages +Mike Parks (Sandia), PERI package for Peridynamics Roy Pollock (LLNL), Ewald and PPPM solvers -Mike Brown (ORNL), brownw at ornl.gov, GPU and USER-INTEL packages -Greg Wagner (Sandia), gjwagne at sandia.gov, MEAM package for MEAM potential -Mike Parks (Sandia), mlparks at sandia.gov, PERI package for Peridynamics -Rudra Mukherjee (JPL), Rudranarayan.M.Mukherjee at jpl.nasa.gov, POEMS package for articulated rigid body motion -Reese Jones (Sandia) and collaborators, rjones at sandia.gov, USER-ATC package for atom/continuum coupling -Ilya Valuev (JIHT), valuev at physik.hu-berlin.de, USER-AWPMD package for wave-packet MD -Christian Trott (U Tech Ilmenau), christian.trott at tu-ilmenau.de, USER-CUDA and KOKKOS packages -Andres Jaramillo-Botero (Caltech), ajaramil at wag.caltech.edu, USER-EFF package for electron force field -Christoph Kloss (JKU), Christoph.Kloss at jku.at, USER-LIGGGHTS package for granular models and granular/fluid coupling -Metin Aktulga (LBL), hmaktulga at lbl.gov, USER-REAXC package for C version of ReaxFF -Georg Gunzenmueller (EMI), georg.ganzenmueller at emi.fhg.de, USER-SMD and USER-SPH packages -Colin Denniston (U Western Ontario), cdennist at uwo.ca, USER-LB package :ul +Christian Trott (Sandia), USER-CUDA and KOKKOS packages +Ilya Valuev (JIHT), USER-AWPMD package for wave-packet MD +Greg Wagner (Northwestern U), MEAM package for MEAM potential :ul :line @@ -58,322 +63,3 @@ Terry Stouch (Lexicon Pharmaceuticals, formerly at Bristol Myers Squibb) Steve Lustig (Dupont) Jim Belak and Roy Pollock (LLNL) :ul -:line - -Here is a timeline for when various individuals contributed to a new -feature or command or tool added to LAMMPS: - -Aug18 : CMake build option for LAMMPS : Christoph Junghans (LANL), Richard Berger, and Axel Kohlmeyer (Temple U) -Jul18 : DEM polygonal and polyhedron particles : Trung Nguyen (Northwestern U) -Jun18 : SPIN package : Julien Tranchida (Sandia and CEA) -Jun18 : compute entropy/atom : Pablo Piaggi (EPLF, Switzerland) -May18 : fix bond/react : Jake Gissinger (CU Boulder) -Apr18 : USER-BOCS package : Nicholas Dunn and Michael DeLyser (Penn State U) -Mar18: pair coul/shield, kolmogorov/crespi/full, ilp/graphene/hbn : Wengen Ouyang (Tel Aviv U) -Feb18 : pair lj/cut/coul/wolf : Vishal Boddu (U of Erlangen-Nuremberg) -Feb18 : USER-MOFFF package : Hendrik Heenen (Technical U of Munich) and Rochus Schmid (Ruhr-University Bochum) -Feb18 : pair ufm : Rodolfo Paula Leite and Maurice de Koning (Unicamp/Brazil) -Dec17 : fix python/move : Richard Berger (Temple U) -Nov17 : pair extep : Jaap Kroes (Radboud U) -Oct17 : USER-UEF package : David Nicholson (MIT) -Oct17 : fix rhok : Ulf Pederson (Roskilde U) -Oct17 : bond gromos : Axel Kohlmeyer (Temple U) -Oct17 : pair born/coul/wolf/cs and coul/wolf/cs : Vishal Boddu -Sep17 : fix latte : Christian Negre (LANL) -Sep17 : temper_npt : Amulya Pervaje and Cody Addington (NCSU) -Aug17 : USER-MESO package : Zhen Li (Brown University) -Aug17 : compute aggregate/atom & fragment/atom : Axel Kohlmeyer (Temple U) -Jul17 : pair meam/c : Sebastian Hutter (Otto-von-Guericke University) -Jun17 : pair reaxc/omp : Metin Aktulga (MSU) and Axel Kohlmeyer (Temple U) -Jun17 : pair vashishita/gpu : Anders Hafreager (UiO) -Jun17 : kspace pppm/disp/intel and pair lj/long/coul/long/intel : Mike Brown (Intel) and William McDoniel (RWTH Aachen U) -Jun17 : compute cnp/atom : Paulo Branicio (USC) -May17 : fix python and pair python : Richard Berger (Temple U) -May17 : pair edip/multi : Chao Jiang (U Wisconsin) -May17 : pair gw and gw/zbl : German Samolyuk (ORNL) -Mar17 : pair charmm fsw and fsh : Robert Meissner & Lucio Colombi Ciacchi (Bremen U), Robert Latour (Clemson U) -Mar17 : pair momb : Ya Zhou, Kristen Fichthorn, and Tonnam Balankura (PSU) -Mar17 : fix filter/corotate : Lukas Fath (KIT) -Mar17 : pair kolmogorov/crespi/z : Jaap Kroes (Radboud Universiteit) -Feb17 : Kokkos versions of the class2 bond/angle/dihedral/improper : Ray Shan (Materials Design) -Jan17 : USER-CGDNA package : Oliver Henrich (U Edinburgh) -Jan17 : fix mscg : Lauren Abbott (Sandia) -Nov16 : temper/grem and fix grem : David Stelter (BU), Edyta Malolepsza (Broad Institute), Tom Keyes (BU) -Nov16 : pair agni : Axel Kohlmeyer (Temple U) and Venkatesh Botu -Nov16 : pair tersoff/mod.c : Ganga P Purja Pun (George Mason University) -Nov16 : pair born/coul/dsf and pair born/coul/dsf/cs : Ariel Lozano -Nov16 : fix reaxc/species/kk & fix reaxc/bonds/kk : Stan Moore (Sandia) -Oct16 : fix wall/gran/region : Dan Bolintineanu (Sandia) -Sep16 : weight options for balance & fix balance : Axel Kohlmeyer (Temple U) & Iain Bethune (EPCC) -Sep16 : fix cmap : Xiaohu Hu (ORNL), David Hyde-Volpe & Tigran Abramyan & Robert Latour (Clemson U), Chris Lorenz (Kings College, London) -Sep16 : pair vashishta/table : Anders Hafreager (U Oslo) -Sep16 : kspace pppm/kk : Stan Moore (Sandia) -Aug16 : fix flow/gauss : Steve Strong and Joel Eaves (U Colorado) -Aug16 : fix controller : Aidan Thompson (Sandia) -Jul16 : dipole integration by DLM method : Iain Bethune (EPCC) -Jul16 : dihedral spherical : Andrew Jewett -Jun16 : pair reax/c/kk : Ray Shan (Materials Design), Stan Moore (Sandia) -Jun16 : fix orient/bcc : Tegar Wicaksono (UBC) -Jun16 : fix ehex : Peter Wirnsberger (University of Cambridge) -Jun16 : reactive DPD extensions to USER-DPD : James Larentzos (ARL), Timothy Mattox (Engility Corp), John Brennan (ARL), Christopher Stone (Computational Science & Engineering, LLC) -May16 : USER-MANIFOLD package : Stefan Paquay (Eindhoven U of Tech, The Netherlands) -Apr16 : write_coeff : Axel Kohlmeyer (Temple U) -Apr16 : pair morse/soft : Stefan Paquay (Eindhoven U of Tech, The Netherlands) -Apr16 : compute dipole/chunk : Axel Kohlmeyer (Temple U) -Apr16 : bond write : Axel Kohlmeyer (Temple U) -Mar16 : pair morse/smooth/linear : Stefan Paquay (Eindhoven U of Tech, The Netherlands) -Feb16 : pair/bond/angle/dihedral/improper zero : Carsten Svaneborg (SDU) -Feb16 : dump custom/vtk : Richard Berger (JKU) and Daniel Queteschiner (DCS Computing) -Feb16 : fix (nvt/npt/nph)/body and compute temp/body : Trung Nguyen -Feb16 : USER-DPD package : James Larentzos (ARL), Timothy Mattox (Engility Corp), John Brennan (ARL) -Dec15 : fix qeq/fire : Ray Shan (Sandia) -Dec15 : pair lj/mdf, pair lennard/mdf, pair buck/mdf, improper distance : Paolo Raiteri (Curtin University) -Nov15 : compute orientorder/atom : Aidan Thompson (Sandia) and Axel Kohlmeyer (U Temple) -Nov15 : compute hexorder/atom : Aidan Thompson (Sandia) -Oct15 : displace_atoms variable option : Reese Jones (Sandia) -Oct15 : pair mgpt & USER-MGPT package : Tomas Oppelstrup and John Moriarty (LLNL) -Oct15 : pair smtbq & USER-SMTBQ package : Nicolas Salles, Emile Maras, Olivier Politano, and Robert Tetot (LAAS-CNRS) -Oct15 : fix ave/correlate/long command : Jorge Ramirez (UPM) and Alexei Likhtman (U Reading) -Oct15 : pair vashishta command : Aidan Thompson (Sandia) and Yongnan Xiong (HNU) -Aug15 : USER-TALLY package : Axel Kohlmeyer (Temple U) -Aug15 : timer command : Axel Kohlmeyer (Temple U) -Aug15 : USER-H5MD package : Pierre de Buyl (KU Leuven) -Aug15 : COMPRESS package : Axel Kohlmeyer (Temple U) -Aug15 : USER-SMD package : Georg Gunzenmueller (EMI) -Jul15 : new HTML format for "doc pages"_Manual.html with search option : Richard Berger (JKU) -Jul15 : rRESPA with pair hybrid : Sam Genheden (U of Southampton) -Jul15 : pair_modify special : Axel Kohlmeyer (Temple U) -Jul15 : pair polymorphic : Xiaowang Zhou and Reese Jones (Sandia) -Jul15 : USER-DRUDE package : Alain Dequidt and Agilio Padua (U Blaise Pascal Clermont-Ferrand) and Julien Devemy (CNRS) -Jul15 : USER-QTB package : Yuan Shen, Tingting Qi, and Evan Reed (Stanford U) -Jul15 : USER-DIFFRACTION package : Shawn Coleman (ARL) -Mar15 : fix temp/csld : Axel Kohlmeyer (Temple U) -Mar15 : CORESHELL package : Hendrik Heenen (Technical University of Munich) -Feb15 : pair quip for GAP and other potentials : Albert Bartok-Partay (U Cambridge) -Feb15 : pair coul/streitz for Streitz-Mintmire potential : Ray Shan (Sandia) -Feb15 : fix tfmc : Kristof Bal (U of Antwerp) -Feb15 : fix ttm/mod : Sergey Starikov and Vasily Pisarev (JIHT of RAS) -Jan15 : fix atom/swap for MC swaps of atom types/charge : Paul Crozier (Sandia) -Nov14 : fix pimd for path-integral MD : Chris Knight and Yuxing Peng (U Chicago) -Nov14 : fix gle and fix ipi for path-integral MD : Michele Ceriotti (EPFL) -Nov14 : pair style srp : Tim Sirk (ARL) and Pieter in 't Veld (BASF) -Nov14 : fix ave/spatial/sphere : Niall Jackson (Imperial College) -Sep14 : QEQ package and several fix qeq/variant styles : Ray Shan (Sandia) -Sep14 : SNAP package and pair style : Aidan Thompson (Sandia) and collaborators -Aug14 : USER-INTEL package : Mike Brown (Intel) -May14 : KOKKOS pacakge : Christian Trott and Carter Edwards (Sandia) -May14 : USER-FEP pacakge : Agilio Padua (U Blaise Pascal Clermont-Ferrand) -Apr14 : fix rigid/small NVE/NVT/NPH/NPT : Trung Nguyen (ORNL) -Apr14 : fix qmmm for QM/MM coupling : Axel Kohlmeyer (Temple U) -Mar14 : kspace_modify collective for faster FFTs on BG/Q : Paul Coffman (IBM) -Mar14 : fix temp/csvr and fix oneway : Axel Kohlmeyer (Temple U) -Feb14 : pair peri/eps, compute dilatation/atom, compute plasticity/atom : Rezwanur Rahman and John Foster (UTSA) -Jan14 : MPI-IO options for dump and restart files : Paul Coffman (IBM) -Nov13 : USER-LB package for Lattice Boltzmann : Francis Mackay and Colin Denniston (U Western Ontario) -Nov13 : fix ti/rs and ti/spring : Rodrigo Freitas (UC Berkeley) -Nov13 : pair comb3 : Ray Shan (Sandia), Tao Liang and Dundar Yilmaz (U Florida) -Nov13 : write_dump and dump movie : Axel Kohlmeyer (Temple U) -Sep13 : xmgrace tool : Vikas Varshney -Sep13 : pair zbl : Aidan Thompson and Stephen Foiles (Sandia) -Aug13 : pair nm and variants : Julien Devemy (ICCF) -Aug13 : fix wall/lj1043 : Jonathan Lee (Sandia) -Jul13 : pair peri/ves : Rezwan Rahman, JT Foster (U Texas San Antonio) -Jul13 : pair tersoff/mod : Vitaly Dozhdikov (JIHT of RAS) -Jul13 : compute basal/atom : Christopher Barrett,(Mississippi State) -Jul13 : polybond tool : Zachary Kraus (Georgia Tech) -Jul13 : fix gld : Stephen Bond and Andrew Baczewski (Sandia) -Jun13 : pair nb3b/harmonic : Todd Zeitler (Sandia) -Jun13 : kspace_style pppm/stagger : Stan Moore (Sandia) -Jun13 : fix tune/kspace : Paul Crozier (Sandia) -Jun13 : long-range point dipoles : Stan Moore (Sandia) and Pieter in 't Veld (BASF) -May13 : compute msd/nongauss : Rob Hoy -May13 : pair list : Axel Kohlmeyer (Temple U) -May13 : triclinic support for long-range solvers : Stan Moore (Sandia) -Apr13 : dump_modify nfile and fileper : Christopher Knight -Mar13 : fix phonon : Ling-Ti Kong (Shanghai Jiao Tong University) -Mar13 : pair_style lj/cut/tip4p/cut : Pavel Elkind (Gothenburg University) -Feb13 : immediate variables in input script : Daniel Moller (Autonomous University of Barcelona) -Feb13 : fix species : Ray Shan (Sandia) -Jan13 : compute voronoi/atom : Daniel Schwen -Nov12 : pair_style mie/cut : Cassiano Aimoli Petrobras (U Notre Dame) -Oct12 : pair_style meam/sw/spline : Robert Rudd (LLNL) -Oct12 : angle_style fourier and fourier/simple and quartic : Loukas Peristeras (Scienomics) -Oct12 : dihedral_style fourier and nharmonic and quadratic : Loukas Peristeras (Scienomics) -Oct12 : improper_style fourier : Loukas Peristeras (Scienomics) -Oct12 : kspace_style pppm/disp for 1/r^6 : Rolf Isele-Holder (Aachen University) -Oct12 : moltemplate molecular builder tool : Andrew Jewett (UCSB) -Sep12 : pair_style lj/cut/coul/dsf and coul/dsf : Trung Nguyen (ORNL) -Sep12 : multi-level summation long-range solver : Stan Moore, Stephen Bond, and Paul Crozier (Sandia) -Aug12 : fix rigid/npt and fix rigid/nph : Trung Nguyen (ORNL) -Aug12 : Fortran wrapper on lib interface : Karl Hammond (UT, Knoxville) -Aug12 : kspace_modify diff for 2-FFT PPPM : Rolf Isele-Holder (Aachen University), Stan Moore (BYU), Paul Crozier (Sandia) -Jun12 : pair_style bop : Don Ward and Xiaowang Zhou (Sandia) -Jun12 : USER-MOLFILE package : Axel Kohlmeyer (U Temple) -Jun12 : USER-COLVARS package : Axel Kohlmeyer (U Temple) -May12 : read_dump : Tim Sirk (ARL) -May12 : improper_style cossq and ring : Georgios Vogiatzis (CoMSE, NTU Athens) -May12 : pair_style lcbop : Dominik Wojt (Wroclaw University of Technology) -Feb12 : PPPM per-atom energy/virial : Stan Moore (BYU) -Feb12 : Ewald per-atom energy/virial : German Samolyuk (ORNL), Stan Moore (BYU) -Feb12 : minimize forcezero linesearch : Asad Hasan (CMU) -Feb12 : pair_style beck : Jon Zimmerman (Sandia) -Feb12 : pair_style meam/spline : Alex Stukowski (LLNL) -Jan12 : pair_style kim : Valeriu Smirichinski, Ryan Elliott, Ellad Tadmor (U Minn) -Jan12 : dihedral_style table : Andrew Jewett (UCSB) -Jan12 : angle_style dipole : Mario Orsi -Jan12 : pair_style lj/smooth/linear : Jon Zimmerman (Sandia) -Jan12 : fix reax/c/bond : Tzu-Ray Shan (Sandia) -Dec11 : pair_style coul/wolf : Yongfeng Zhang (INL) -Dec11 : run_style verlet/split : Yuxing Peng and Chris Knight (U Chicago) -Dec11 : pair_style tersoff/table : Luca Ferraro (CASPUR) -Nov11 : per-atom energy/stress for reax/c : Tzu-Ray Shan (Sandia) -Oct11 : Fast Lubrication Dynamics (FLD) package: Amit Kumar, Michael Bybee, Jonathan Higdon (UIUC) -Oct11 : USER-OMP package : Axel Kohlmeyer (Temple U) -Sep11 : pair_style edip : Luca Ferraro (CASPUR) -Aug11 : USER-SPH package : Georg Ganzenmuller (FIHSD, EMI, Germany) -Aug11 : fix restrain : Craig Tenney (Sandia) -Aug11 : USER-CUDA package : Christian Trott (U Tech Ilmenau) -Aug11 : pair_style lj/sf : Laurent Joly (U Lyon) -Aug11 : bond_style harmonic/shift and harmonic/shift/cut : Carsten Svaneborg -Aug11 : angle_style cosine/shift and cosine/shift/exp : Carsten Svaneborg -Aug11 : dihedral_style cosine/shift/exp : Carsten Svaneborg -Aug11 : pair_style dipole/sf : Mario Orsi -Aug11 : fix addtorque and compute temp/rotate : Laurent Joly (U Lyon) -Aug11 : FFT support via FFTW3, MKL, ACML, KISS FFT libraries : \ - Axel Kohlmeyer (Temple U) -Jun11 : pair_style adp : Chris Weinberger (Sandia), Stephen Foiles (Sandia), \ - Chandra Veer Singh (Cornell) -Jun11 : Windows build option via Microsoft Visual Studio : \ - Ilya Valuev (JIHT, Moscow, Russia) -Jun11 : antisymmetrized wave packet MD : Ilya Valuev (JIHT, Moscow, Russia) -Jun11 : dump image : Nathan Fabian (Sandia) -May11 : pppm GPU single and double : Mike Brown (ORNL) -May11 : pair_style lj/expand/gpu : Inderaj Bains (NVIDIA) -2010 : pair_style reax/c and fix qeq/reax : Metin Aktulga (Purdue, now LBNL) -- : DREIDING force field, pair_style hbond/dreiding, etc : Tod Pascal (Caltech) -- : fix adapt and compute ti for thermodynamic integration for \ - free energies : Sai Jayaraman (Sandia) -- : pair_style born and gauss : Sai Jayaraman (Sandia) -- : stochastic rotation dynamics (SRD) via fix srd : \ - Jeremy Lechman (Sandia) and Pieter in 't Veld (BASF) -- : ipp Perl script tool : Reese Jones (Sandia) -- : eam_database and createatoms tools : Xiaowang Zhou (Sandia) -- : electron force field (eFF) : Andres Jaramillo-Botero and Julius Su (Caltech) -- : embedded ion method (EIM) potential : Xiaowang Zhou (Sandia) -- : COMB potential with charge equilibration : Tzu-Ray Shan (U Florida) -- : fix ave/correlate : Benoit Leblanc, Dave Rigby, \ - Paul Saxe (Materials Design) and Reese Jones (Sandia) -- : pair_style peri/lps : Mike Parks (Sandia) -- : fix msst : Lawrence Fried (LLNL), Evan Reed (LLNL, Stanford) -- : thermo_style custom tpcpu & spcpu keywords : Axel Kohlmeyer (Temple U) -- : fix rigid/nve, fix rigid/nvt : Tony Sheh and Trung Dac Nguyen (U Michigan) -- : public SVN & Git repositories for LAMMPS : \ - Axel Kohlmeyer (Temple U) and Bill Goldman (Sandia) -- : compute heat/flux : German Samolyuk (ORNL) and \ - Mario Pinto (Computational Research Lab, Pune, India) -- : pair_style yukawa/colloid : Randy Schunk (Sandia) -- : fix wall/colloid : Jeremy Lechman (Sandia) -2009 : fix imd for real-time viz and interactive MD : Axel Kohlmeyer (Temple Univ) -- : concentration-dependent EAM potential : \ - Alexander Stukowski (Technical University of Darmstadt) -- : parallel replica dymamics (PRD) : Mike Brown (Sandia) -- : min_style hftn : Todd Plantenga (Sandia) -- : fix atc : Reese Jones, Jon Zimmerman, Jeremy Templeton (Sandia) -- : dump cfg : Liang Wan (Chinese Academy of Sciences) -- : fix nvt with Nose/Hoover chains : Andy Ballard (U Maryland) -- : pair_style lj/cut/gpu, pair_style gayberne/gpu : Mike Brown (Sandia) -- : pair_style lj96/cut, bond_style table, angle_style table : Chuanfu Luo -- : fix langevin tally : Carolyn Phillips (U Michigan) -- : compute heat/flux for Green-Kubo : Reese Jones (Sandia), \ - Philip Howell (Siemens), Vikas Varsney (AFRL) -- : region cone : Pim Schravendijk -- : pair_style born/coul/long : Ahmed Ismail (Sandia) -- : fix ttm : Paul Crozier (Sandia) and Carolyn Phillips (U Michigan) -- : fix box/relax : Aidan Thompson and David Olmsted (Sandia) -- : ReaxFF potential : Aidan Thompson (Sandia) and Hansohl Cho (MIT) -- : compute cna/atom : Liang Wan (Chinese Academy of Sciences) -2008 : Tersoff/ZBL potential : Dave Farrell (Northwestern U) -- : peridynamics : Mike Parks (Sandia) -- : fix smd for steered MD : Axel Kohlmeyer (U Penn) -- : GROMACS pair potentials : Mark Stevens (Sandia) -- : lmp2vmd tool : Axel Kohlmeyer (U Penn) -- : compute group/group : Naveen Michaud-Agrawal (Johns Hopkins U) -- : USER-CG-CMM package for coarse-graining : Axel Kohlmeyer (U Penn) -- : cosine/delta angle potential : Axel Kohlmeyer (U Penn) -- : VIM editor add-ons for LAMMPS input scripts : Gerolf Ziegenhain -- : pair_style lubricate : Randy Schunk (Sandia) -- : compute ackland/atom : Gerolf Ziegenhain -- : kspace_style ewald/n, pair_style lj/coul, pair_style buck/coul : \ - Pieter in 't Veld (Sandia) -- : AI-REBO bond-order potential : Ase Henry (MIT) -- : making LAMMPS a true "object" that can be instantiated \ - multiple times, e.g. as a library : Ben FrantzDale (RPI) -- : pymol_asphere viz tool : Mike Brown (Sandia) -2007 : NEMD SLLOD integration : Pieter in 't Veld (Sandia) -- : tensile and shear deformations : Pieter in 't Veld (Sandia) -- : GayBerne potential : Mike Brown (Sandia) -- : ellipsoidal particles : Mike Brown (Sandia) -- : colloid potentials : Pieter in 't Veld (Sandia) -- : fix heat : Paul Crozier and Ed Webb (Sandia) -- : neighbor multi and communicate multi : Pieter in 't Veld (Sandia) -- : MATLAB post-processing scripts : Arun Subramaniyan (Purdue) -- : triclinic (non-orthogonal) simulation domains : Pieter in 't Veld (Sandia) -- : thermo_extract tool: Vikas Varshney (Wright Patterson AFB) -- : fix ave/time and fix ave/spatial : Pieter in 't Veld (Sandia) -- : MEAM potential : Greg Wagner (Sandia) -- : optimized pair potentials for lj/cut, charmm/long, eam, morse : \ - James Fischer (High Performance Technologies), \ - David Richie and Vincent Natoli (Stone Ridge Technologies) -2006 : fix wall/lj126 : Mark Stevens (Sandia) -- : Stillinger-Weber and Tersoff potentials : \ - Aidan Thompson and Xiaowang Zhou (Sandia) -- : region prism : Pieter in 't Veld (Sandia) -- : fix momentum and recenter : Naveen Michaud-Agrawal (Johns Hopkins U) -- : multi-letter variable names : Naveen Michaud-Agrawal (Johns Hopkins U) -- : OPLS dihedral potential: Mark Stevens (Sandia) -- : POEMS coupled rigid body integrator: Rudranarayan Mukherjee (RPI) -- : faster pair hybrid potential: James Fischer \ - (High Performance Technologies, Inc), Vincent Natoli and \ - David Richie (Stone Ridge Technology) -- : breakable bond quartic potential: Chris Lorenz and Mark Stevens (Sandia) -- : DCD and XTC dump styles: Naveen Michaud-Agrawal (Johns Hopkins U) -- : grain boundary orientation fix : Koenraad Janssens and \ - David Olmsted (Sandia) -- : pair_style lj/smooth potential : Craig Maloney (UCSB) -- : radius-of-gyration spring fix : Naveen Michaud-Agrawal \ - (Johns Hopkins U) and Paul Crozier (Sandia) -- : self spring fix : Naveen Michaud-Agrawal (Johns Hopkins U) -- : EAM CoAl and AlCu potentials : Kwang-Reoul Lee (KIST, Korea) -- : cosine/squared angle potential : Naveen Michaud-Agrawal (Johns Hopkins U) -- : helix dihedral potential : Naveen Michaud-Agrawal (Johns Hopkins U) and \ - Mark Stevens (Sandia) -- : Finnis/Sinclair EAM: Tim Lau (MIT) -- : dissipative particle dynamics (DPD) potentials: Kurt Smith (U Pitt) and \ - Frank van Swol (Sandia) -- : TIP4P potential (4-site water): Ahmed Ismail and \ - Amalie Frischknecht (Sandia) -2005 : uniaxial strain fix: Carsten Svaneborg (Max Planck Institute) -- : compressed dump files: Erik Luijten (U Illinois) -- : cylindrical indenter fix: Ravi Agrawal (Northwestern U) -- : electric field fix: Christina Payne (Vanderbilt U) -- : AMBER <-> LAMMPS tool: Keir Novik (Univ College London) and \ - Vikas Varshney (U Akron) -- : CHARMM <-> LAMMPS tool: Pieter in 't Veld and Paul Crozier (Sandia) -- : Morse bond potential: Jeff Greathouse (Sandia) -- : radial distribution functions: Paul Crozier & Jeff Greathouse (Sandia) -- : force tables for long-range Coulombics: Paul Crozier (Sandia) -2004 : targeted molecular dynamics (TMD): Paul Crozier (Sandia) and \ - Christian Burisch (Bochum University, Germany) -- : FFT support for SGI SCLS (Altix): Jim Shepherd (Ga Tech) -- : lmp2cfg and lmp2traj tools: Ara Kooser, Jeff Greathouse, \ - Andrey Kalinichev (Sandia) -- : parallel tempering: Mark Sears (Sandia) -earlier : granular force fields and BC: Leo Silbert & Gary Grest (Sandia) -- : multi-harmonic dihedral potential: Mathias Putz (Sandia) -- : embedded atom method (EAM) potential: Stephen Foiles (Sandia) -- : msi2lmp tool: Steve Lustig (Dupont), Mike Peachey & John Carpenter (Cray) -- : HTFN energy minimizer: Todd Plantenga (Sandia) -- : class 2 force fields: Eric Simon (Cray) -- : NVT/NPT integrators: Mark Stevens (Sandia) -- : rRESPA: Mark Stevens & Paul Crozier (Sandia) -- : Ewald and PPPM solvers: Roy Pollock (LLNL) : :tb(s=:,ca1=c) -- GitLab