Latest Release Rather Than Working on the Develop Branch

Total Page:16

File Type:pdf, Size:1020Kb

Latest Release Rather Than Working on the Develop Branch WarpX Documentation Release 21.09 WarpX collaboration Sep 28, 2021 CONTENTS 1 Contact us 3 1.1 Code of Conduct.............................................3 1.2 Acknowledge WarpX...........................................4 2 Installation 7 2.1 Users...................................................7 2.2 Developers................................................9 2.3 HPC................................................... 18 3 Usage 47 3.1 Run WarpX................................................ 47 3.2 Input Parameters............................................. 48 3.3 Python (PICMI)............................................. 84 3.4 Examples................................................. 85 3.5 In-Depth: PWFA............................................. 87 3.6 Workflows................................................ 91 4 Data Analysis 103 4.1 Output formats.............................................. 103 4.2 yt-project................................................. 120 4.3 openPMD-viewer............................................. 126 4.4 openPMD-api.............................................. 127 4.5 3D Visualization: ParaView....................................... 127 4.6 3D Visualization: VisIt.......................................... 127 4.7 VisualPIC................................................. 129 4.8 PICViewer................................................ 129 4.9 Back-Transformed Diagnostics...................................... 131 4.10 Reduced diagnostics........................................... 132 5 Theory 135 5.1 Introduction............................................... 135 5.2 Particle-in-Cell Method......................................... 138 5.3 Filtering................................................. 146 5.4 Mesh refinement............................................. 148 5.5 Boundary conditions........................................... 153 5.6 Moving window and optimal Lorentz boosted frame.......................... 156 5.7 Inputs and Outputs............................................ 163 6 Development 167 6.1 Contribute to WarpX........................................... 167 6.2 Workflows................................................ 170 i 6.3 Implementation Details......................................... 176 6.4 C++ Objects & Functions........................................ 191 6.5 GNUmake Build System (Legacy).................................... 192 7 Maintenance 201 7.1 Dependencies & Releases........................................ 201 7.2 Automated performance tests...................................... 202 8 Epilogue 205 8.1 Glossary................................................. 205 8.2 Funding and Acknowledgements..................................... 207 Index 209 ii WarpX Documentation, Release 21.09 WarpX is an advanced electromagnetic Particle-In-Cell code. It supports many features including: • Perfectly-Matched Layers (PML) • Boosted-frame simulations • Mesh refinement For details on the algorithms that WarpX implements, see the theory section. WarpX is a highly-parallel and highly-optimized code, which can run on GPUs and multi-core CPUs, and includes load balancing capabilities. In addition, WarpX is also a multi-platform code and runs on Linux, macOS and Windows. CONTENTS 1 WarpX Documentation, Release 21.09 2 CONTENTS CHAPTER ONE CONTACT US If you are starting using WarpX, or if you have a user question, please pop in our Gitter chat room and get in touch with the community. The WarpX GitHub repo is the main communication platform. Have a look at the action icons on the top right of the web page: feel free to watch the repo if you want to receive updates, or to star the repo to support the project. For bug reports or to request new features, you can also open a new issue. We also have a discussion page on which you can find already answered questions, add new questions, get help with installation procedures, discuss ideas or share comments. 1.1 Code of Conduct 1.1.1 Our Pledge In the interest of fostering an open and welcoming environment, we as contributors and maintainers pledge to making participation in our project and our community a harassment-free experience for everyone, regardless of age, body size, disability, ethnicity, sex characteristics, gender identity and expression, level of experience, education, socio-economic status, nationality, personal appearance, race, religion, or sexual identity and orientation. 1.1.2 Our Standards Examples of behavior that contributes to creating a positive environment include: • Using welcoming and inclusive language • Being respectful of differing viewpoints and experiences • Gracefully accepting constructive criticism • Focusing on what is best for the community • Showing empathy towards other community members Examples of unacceptable behavior by participants include: • The use of sexualized language or imagery and unwelcome sexual attention or advances • Trolling, insulting/derogatory comments, and personal or political attacks • Public or private harassment • Publishing others’ private information, such as a physical or electronic address, without explicit permission • Other conduct which could reasonably be considered inappropriate in a professional setting 3 WarpX Documentation, Release 21.09 1.1.3 Our Responsibilities Project maintainers are responsible for clarifying the standards of acceptable behavior and are expected to take appro- priate and fair corrective action in response to any instances of unacceptable behavior. Project maintainers have the right and responsibility to remove, edit, or reject comments, commits, code, wiki edits, issues, and other contributions that are not aligned to this Code of Conduct, or to ban temporarily or permanently any contributor for other behaviors that they deem inappropriate, threatening, offensive, or harmful. 1.1.4 Scope This Code of Conduct applies both within project spaces and in public spaces when an individual is representing the project or its community. Examples of representing a project or community include using an official project e-mail address, posting via an official social media account, or acting as an appointed representative at an online oroffline event. Representation of a project may be further defined and clarified by project maintainers. 1.1.5 Enforcement Instances of abusive, harassing, or otherwise unacceptable behavior may be reported by contacting the project team at [email protected]. All complaints will be reviewed and investigated and will result in a response that is deemed necessary and appropriate to the circumstances. The project team is obligated to maintain confidentiality with regard to the reporter of an incident. Further details of specific enforcement policies may be posted separately. Project maintainers who do not follow or enforce the Code of Conduct in good faith may face temporary or permanent repercussions as determined by other members of the project’s leadership. 1.1.6 Attribution This Code of Conduct is adapted from the Contributor Covenant, version 1.4, available at https://www. contributor-covenant.org/version/1/4/code-of-conduct.html For answers to common questions about this code of conduct, see https://www.contributor-covenant.org/faq 1.2 Acknowledge WarpX Please acknowledge the role that WarpX played in your research. 1.2.1 In presentations For your presentations, you can find WarpX slides here. Several flavors are available: • full slide • half-slide (portrait or landscape format) • small inset. Feel free to use the one that fits into your presentation and adequately acknowledges the part that WarpX played inyour research. 4 Chapter 1. Contact us WarpX Documentation, Release 21.09 1.2.2 In publications Please add the following sentence to your publications, it helps contributors keep in touch with the community and promote the project. Plain text: This research used the open-source particle-in-cell code WarpX https://github.com/ECP-WarpX/WarpX, primarily funded by the US DOE Exascale Computing Project. We acknowledge all WarpX contributors. Latex: \usepackage{hyperref} This research used the open-source particle-in-cell code WarpX \url{https://github.com/ ,!ECP-WarpX/WarpX}, primarily funded by the US DOE Exascale Computing Project. We ,!acknowledge all WarpX contributors. 1.2.3 Main WarpX reference Vay JL, Huebl A, Almgren A, Amorim LD, Bell J, Fedeli L, Ge L, Gott K, Grote DP, Hogan M, Jambunathan R. Modeling of a chain of three plasma accelerator stages with the WarpX electromagnetic PIC code on GPUs. Physics of Plasmas. 2021 Feb 9;28(2):023105. https://doi.org/10.1063/5.0028512 1.2. Acknowledge WarpX 5 WarpX Documentation, Release 21.09 6 Chapter 1. Contact us CHAPTER TWO INSTALLATION 2.1 Users Our community is here to help. Please report installation problems in case you should get stuck. Choose one of the installation methods below to get started: 2.1.1 HPC Systems If want to use WarpX on a specific high-performance computing (HPC) systems, jump directly toour HPC system- specific documentation. 2.1.2 Using the Conda Package A package for WarpX is available via the Conda package manager. conda create -n warpx -c conda-forge warpx conda activate warpx Note: the warpx conda package does not yet provide GPU support. 2.1.3 Using the Spack Package Packages for WarpX are available via the Spack package manager. The package warpx installs executables and the package py-warpx includes Python bindings, i.e. PICMI. # optional: -mpi ^warpx dims=2 compute=cuda spack install py-warpx spack load -r py-warpx See
Recommended publications
  • Validated Products List, 1995 No. 3: Programming Languages, Database
    NISTIR 5693 (Supersedes NISTIR 5629) VALIDATED PRODUCTS LIST Volume 1 1995 No. 3 Programming Languages Database Language SQL Graphics POSIX Computer Security Judy B. Kailey Product Data - IGES Editor U.S. DEPARTMENT OF COMMERCE Technology Administration National Institute of Standards and Technology Computer Systems Laboratory Software Standards Validation Group Gaithersburg, MD 20899 July 1995 QC 100 NIST .056 NO. 5693 1995 NISTIR 5693 (Supersedes NISTIR 5629) VALIDATED PRODUCTS LIST Volume 1 1995 No. 3 Programming Languages Database Language SQL Graphics POSIX Computer Security Judy B. Kailey Product Data - IGES Editor U.S. DEPARTMENT OF COMMERCE Technology Administration National Institute of Standards and Technology Computer Systems Laboratory Software Standards Validation Group Gaithersburg, MD 20899 July 1995 (Supersedes April 1995 issue) U.S. DEPARTMENT OF COMMERCE Ronald H. Brown, Secretary TECHNOLOGY ADMINISTRATION Mary L. Good, Under Secretary for Technology NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY Arati Prabhakar, Director FOREWORD The Validated Products List (VPL) identifies information technology products that have been tested for conformance to Federal Information Processing Standards (FIPS) in accordance with Computer Systems Laboratory (CSL) conformance testing procedures, and have a current validation certificate or registered test report. The VPL also contains information about the organizations, test methods and procedures that support the validation programs for the FIPS identified in this document. The VPL includes computer language processors for programming languages COBOL, Fortran, Ada, Pascal, C, M[UMPS], and database language SQL; computer graphic implementations for GKS, COM, PHIGS, and Raster Graphics; operating system implementations for POSIX; Open Systems Interconnection implementations; and computer security implementations for DES, MAC and Key Management.
    [Show full text]
  • Open Babel Documentation Release 2.3.1
    Open Babel Documentation Release 2.3.1 Geoffrey R Hutchison Chris Morley Craig James Chris Swain Hans De Winter Tim Vandermeersch Noel M O’Boyle (Ed.) December 05, 2011 Contents 1 Introduction 3 1.1 Goals of the Open Babel project ..................................... 3 1.2 Frequently Asked Questions ....................................... 4 1.3 Thanks .................................................. 7 2 Install Open Babel 9 2.1 Install a binary package ......................................... 9 2.2 Compiling Open Babel .......................................... 9 3 obabel and babel - Convert, Filter and Manipulate Chemical Data 17 3.1 Synopsis ................................................. 17 3.2 Options .................................................. 17 3.3 Examples ................................................. 19 3.4 Differences between babel and obabel .................................. 21 3.5 Format Options .............................................. 22 3.6 Append property values to the title .................................... 22 3.7 Filtering molecules from a multimolecule file .............................. 22 3.8 Substructure and similarity searching .................................. 25 3.9 Sorting molecules ............................................ 25 3.10 Remove duplicate molecules ....................................... 25 3.11 Aliases for chemical groups ....................................... 26 4 The Open Babel GUI 29 4.1 Basic operation .............................................. 29 4.2 Options .................................................
    [Show full text]
  • MX-19.2 Users Manual
    MX-19.2 Users Manual v. 20200801 manual AT mxlinux DOT org Ctrl-F = Search this Manual Ctrl+Home = Return to top Table of Contents 1 Introduction...................................................................................................................................4 1.1 About MX Linux................................................................................................................4 1.2 About this Manual..............................................................................................................4 1.3 System requirements..........................................................................................................5 1.4 Support and EOL................................................................................................................6 1.5 Bugs, issues and requests...................................................................................................6 1.6 Migration............................................................................................................................7 1.7 Our positions......................................................................................................................8 1.8 Notes for Translators.............................................................................................................8 2 Installation...................................................................................................................................10 2.1 Introduction......................................................................................................................10
    [Show full text]
  • Security Strategies in Linux Platforms and Applications 1St Edition Pdf, Epub, Ebook
    SECURITY STRATEGIES IN LINUX PLATFORMS AND APPLICATIONS 1ST EDITION PDF, EPUB, EBOOK Michael Jang | 9780763791896 | | | | | Security Strategies In Linux Platforms And Applications 1st edition PDF Book SOS Publications Group. Archived from the original on December 14, Archived from the original on April 10, Furthermore, the Wine project provides a Windows compatibility layer to run unmodified Windows applications on Linux. Archived from the original on July 1, Balsa; Coauthors. Retrieved April 15, APC Magazine. Retrieved November 17, June 19, Harr in gton, Jr. Archived from the original on July 11, In the non-mobile telecommunications equipment sector, the majority of customer-premises equipment CPE hardware runs some Linux-based operating system. Retrieved October 25, Archived from the original on May 25, The book also includes a resource for readers desiring more information on Microsoft Windows OS hardening, application security, and incident management. Edition Achieve the gold st a nd ard in penetration test in g with Kali us in g this masterpiece, now in its third. Archived from the original on April 12, The Linux Kernel Archives. Reviewed word for word by leading technical experts in the field, these books are not just current, but forward-thinking--putting you in the position to solve the cybersecurity challenges not just of today, but of tomorrow, as well. Alternatively, users can install packages from unofficial repositories, download pre-compiled packages directly from websites, or compile the source code by themselves. Archived from the original on November 16, Condition: New. More information about this seller Contact this seller. Linux Journal. Contributors to the Linux operating system.
    [Show full text]
  • MX-19.2 Manual Del Usuario
    MX-19.2 Manual del Usuario v. 20200801 manual AT mxlinux DOT org Ctrl-F = Buscar en el Manual Ctrl+Home = Volver a inicio Tabla de Contenidos 1 Introducción....................................................................………………………………………. 1 1.1 Sobre MX Linux...........................................….........………………………………..…… 1 1.2 Acerca de este Manual..........................………………………..….............................……. 1 1.3 Requerimientos del Sistema...........................................……………................................. 2 1.4 Soporte y EOL….......................................................................................………………… 3 1.5 Bugs, problemas y peticiones............................................................................………….. 4 1.6 Migración....................................................................................................……………… 5 1.7 Nuestra posición…...............................................................................................………... 5 1.8 Notas para los traductores........................................................................................……... 6 2 Instalación....................................................................................................................…........... 7 2.1 Introducción...........................................................................................................……….. 7 2.2 Creando un medio de arranque…....................................................………........................ 9 2.3 Pre-Instalación........................................................................................................……....
    [Show full text]
  • GNU/Linux Magazine N167
    SOMMAIRE N°167 ÉDITORIAL « Bah ! Je n’ai rien à me NEWS reprocher moi » 04 Les nouveautés de PHP 5.5 Voici généralement l’ar- gument largement entendu NETADMIN de ceux qui n’ont pas d’avis ou sont potentiellement 08 Tu deviendras web designer, mon fils favorables à la surveillance 12 Vos applications web temps réel facilement avec MeteorJS globale et systématique : « De toute façon, on nous surveille déjà et je m’en fiche parce que, En COUVERTURE moi, je ne fais rien de mal, je n’ai rien à cacher ». 24 Ceci peut sembler être un argument impa- Administrez et configurez LE KERNEL rable si on retire purement et simplement l’as- Compilez un noyau Linux : Le but de cet article sera de pect moral de la question. Pourtant, c’est un comprendre en détail comment générer un noyau GNU/Linux raisonnement totalement faux. En effet, dans la personnalisé. Chaque étape sera reprise et détaillée avec des société telle qu’elle existe, ce n’est pas un individu outils de façon à maîtriser au final l'ensemble. qui détermine ce qui est bien ou mal, juste ou A la découverte de DKMS : Qui n'a jamais eu des problèmes de injuste, normal ou déviant, entendu ou inaccep- version de drivers après la mise à jour de son noyau GNU/Linux ? table... Ce sont les normes dictées par la société Ce problème est lié principalement à la désynchronisation entre les sources elle-même. Ces notions sont donc parfaitement du noyau et celles utilisées pour générer le driver. hors de contrôle pour l’individu isolé, variables géographiquement et promptes à changer dans le temps.
    [Show full text]
  • Download Ubuntu Gamepack Iso Ubuntu Gamepack
    download ubuntu gamepack iso Ubuntu GamePack. A lot of people who like to use their Linux system for gaming. There seems to be no shortage of gaming systems which can supply access to games. UALinux is a Ukrainian company which promotes the use of GNU/Linux. UALinux has created a Ubuntu version to fill the gap for gaming. The Operating System (OS) is called Ubuntu GamePack and is based off of Ubuntu 16.04. The list of games would be quite extensive but the company claims there is access to over 22,381 games. The GamePack includes Lutris and Steam to allow you access to the specific gaming services the distributer provides. For Windows-based games there is PlayOnLinux, WINE and CrossOver so the games will run on Linux. For DOS games you can run the games in DosBox which is a DOS emulator for Linux. AdvanceMENU – front-end for AdvanceMAME, AdvanceMESS, MAME, MESS, xmame, Raine and other emulators Atari800 - emulator for Atari 8-bit systems, XE Game System and Atari 5200 SuperSystem DeSmuME - Nintendo DS emulator Desura - digital distribution platform for Windows, Linux and X systems - OnLine installer DOSBox - DOS emulator for BeOS, Linux, Mac X, OS2, and Windows DOSEMU - DOS Emulator for Linux ePSXe - enhanced PSX emulator FCEUX - Nintendo Entertainment System (NES), Famicom and Famicom Disk System (FDS) emulator FS-UAE - Cross-platform Amiga emulator GNOME Video Arcade - Simple MAME frontend Hatari - Atari ST, STE, TT and Falcon emulator for Linux and other systems Higan - Emulator for Nintendos SNES, NES, Gameboy, Gameboy Color and Gameboy
    [Show full text]
  • Games: Stadia, Codeweavers, and WINE
    Published on Tux Machines (http://www.tuxmachines.org) Home > content > Games: Stadia, CodeWeavers, and WINE Games: Stadia, CodeWeavers, and WINE By Roy Schestowitz Created 10/02/2021 - 12:05am Submitted by Roy Schestowitz on Wednesday 10th of February 2021 12:05:42 AM Filed under Gaming [1] Terraria port for Stadia cancelled after owner locked out of Google [2] The head of a company that makes the popular Windows game Terraria has cancelled plans for a port to Google's Stadia platform after his company's Google account was disabled with no warning. Proton 5.13-6 RC Continues With More Cyberpunk 2077 Fixes For Linux - Phoronix[3] Valve and their partners at CodeWeavers have put out a release candidate for Proton 5.13-6 as the latest version of their Wine-based software for running Windows games on Linux via Steam Play. Ocean?s Heart: Top-Down Zelda-Like Action RPG: Review [4] Craving a Zelda-like game? Something from the 2D, pixelated era, like The Legend of Zelda: A Link to the Past for the SNES, or The Legend of Zelda: Link?s Awakening for the Gameboy? Look no further than Ocean?s Heart, available on Steam since January 2021, and perfectly playable on Proton. Developed by Max Mraz and published by Nordcurrent, the game practically screams Zelda, from the same blue clothing the female protagonist, Tilia, wears that Link wears in Breath of the Wild, the short blonde hair, the sword, the boots, the top-down camera setting, the bows and arrows, the boomerangs, the bombs, the hearts, the magic, the rolling on the ground.
    [Show full text]
  • Linux Apps You Can Use Without Downloading Linux
    linux apps you can use without downloading linux Run Linux GUI apps on the Windows Subsystem for Linux (preview) You can now preview Windows Subsystem for Linux (WSL) support for running Linux GUI applications (X11 and Wayland) on Windows in a fully integrated desktop experience. WSL 2 enables Linux GUI applications to feel native and natural to use on Windows. Launch Linux apps from the Windows Start menu Pin Linux apps to the Windows task bar Use alt-tab to switch between Linux and Windows apps Cut + Paste across Windows and Linux apps. You can now integrate both Windows and Linux applications into your workflow for a seamless desktop experience. Install support for Linux GUI apps. Prerequisites. Support for Linux GUI apps via WSL will become generally available in the next major release of Windows. To access to the preview build of Windows and try running Linux GUI apps now, you'll need to join the Windows Insider Program and run a Windows 10 Insider Preview build from the dev channel. Installed driver for vGPU. To run Linux GUI apps, you should first install the preview driver matching your system below. This will enable you to use a virtual GPU (vGPU) so you can benefit from hardware accelerated OpenGL rendering. Fresh install - No prior WSL installation. If you have not already followed the steps to install WSL, you can use the new simplified install command. Open a command prompt with administrator privileges. Select Start , type PowerShell , right-click Windows PowerShell , and then select Run as administrator . Run this command and reboot your machine when prompted: Once your machine has finished rebooting, installation will continue and you will be asked to enter a username and password.
    [Show full text]
  • Validated Products List, 1995 No. 2
    A111D4 NISTIR 5629 (Supersedes NISTIR 5585) VALIDATED PRODUCTS LIST Volume 1 1995 No. 2 Programming Languages Database Language SQL Judy B. Kaiiey Graphics Editor POSIX U.S. DEPARTMENT OF COMMERCE Computer Security Technology Administration National Institute of Standards and Technology Computer Systems Laboratory Software Standards Validation Group Gaithersburg, MD 20899 April 1995 GC 100 NIST . U56 no. 5629 VI fi0.2 NISTIR 5629 (Supersedes NISTIR 5585) VALIDATED PRODUCTS LIST Volume 1 1995 No. 2 Programming Languages Database Language SQL Judy B. Kailey Graphics Editor POSIX U.S. DEPARTMENT OF COMMERCE Computer Security Technology Administration National Institute of Standards and Technology Computer Systems Laboratory Software Standards Validation Group Gaithersburg, MD 20899 April 1995 (Supersedes January 1995 issue) U.S. DEPARTMENT OF COMMERCE Ronald H. Brown, Secretary TECHNOLOGY ADMINISTRATION Mary L. Good, Under Secretary for Technology NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY Arab Prabhakar, Director FOREWORD The Validated Products List (VPL) identifies information technology products that have been tested for conformance to Federal Information Processing Standards (FIPS) in accordance with Computer Systems Laboratory (CSL) conformance testing procedures, and have a current validation certificate or registered test report. The VPL also contains information about the organizations, test methods and procedures that support the validation programs for the FIPS identified in this document. The VPL includes computer language processors for programming languages COBOL, Fortran, Ada, Pascal, C, M[UMPS], and database language SQL; computer graphic implementations for GKS, CGM, PHIGS, and Raster Graphics; operating system implementations for POSIX; open systems interconnect implementations for GOSIP; and computer security implementations for DES, MAC and Key Management.
    [Show full text]
  • Graph-Radial.Pdf
    beep yap yade xorp xen wpa wlcs wcc vzctl vg vast v86d ust udt ucx tup ttyd tpb tgt tboot tang t50 sxiv sptag spice shim sbd rr rio rear rauc rarpd qsstv qrq qps qperf atop acpi 0ad apr zyn zpaq yash xqf wrk wit pcb pam p4est oscar orpie ondir ola oflib o2 ntp nsd ns3 ns2 npd6 nnn nng nield kitty kcov kbtin k3b jove ircii ipip ipe iotjs ion iitii iftop anet alevt agda afuse afnix adcli acct gpart matplotlib numexpr zhcon vrrpd fxload dov4l yavta yacpi wvdial wsjtx wmifs weston vtgrab vmpk vmem vkeybd urfkill ulogd2 uftrace udevil tvtime tucnak topline tiptop tcplay tayga sysstat sysprof svxlink libgisi libemf libdfp libcxl libbpf libacpi latrace kpatch khmer elastix dvblast crystal cpustat chrony casync boxfort bowtie bilibop axmail awesfx armnn aqemu acpitail webdis vnstat vnlog vlock vibe.d vbrfix vblade validns urweb unscd ncrack mystiq mtools mruby mpqc3 mothur mm3d mkcue miredo midish meliae mclibs maude lwipv6 ltunify lsyncd libvhdi libsfml libscca librepo librelp libregf libfwnt libfvde libevtx libcreg libbfio libalog kwave knockd kismet jmtpfs jattach ivtools isc-kea anfo baresip badger pigpio babeld asylum 3depict parole-dev esekeyd twclock thermald thc-ipv6 tftp-hpa te923con tarantool systemc syslinux sysconfig suricata supermin subread spacefm quotatool qjoypad qcontrol qastools pystemd pps-tools powertop pommed ifhp ffmpegfs faultstat f2fs-tools eventstat ethstatus espeakup embree elogind ebtables earlyoom digitools dbus-cpp darktable cubemap crystalhd criterion cputool circlator cen64-qt can-utils bolt-lmm bluedevil blktrace
    [Show full text]
  • Tinker User's Guide
    TINKER Tools for Molecular Design Version 8.9 June 2021 Copyright © 1990-2021 by Jay William Ponder All Rights Reserved User's Guide Cover Illustration by Jay Nelson Courtesy of Prof. R. T. Paine, Univ. of New Mexico TINKER IS PROVIDED "AS IS" AND WITHOUT ANY WARRANTY EXPRESS OR IMPLIED. THE USER ASSUMES ALL RISKS OF USING THIS SOFTWARE. THERE IS NO CLAIM OF THE MERCHANTABILITY OR FITNESS FOR A PARTICULAR PURPOSE. YOU MAY MAKE COPIES OF TINKER FOR YOUR OWN PERSONAL, ACADEMIC OR NONPROFIT USE, AND YOU MAY MODIFY THOSE COPIES. YOU MAY NOT DISTRIBUTE ANY ORIGINAL OR MODIFIED SOURCE CODE, EXECUTABLES OR DOCUMENTATION TO USERS AT ANY SITE OTHER THAN YOUR OWN. PLEASE READ THE FULL TINKER LICENSE, AND SIGN AND RETURN THE LICENSE AGREEMENT IF YOU MAKE USE OF THIS SOFTWARE. COMMERCIAL USE OF TINKER IS GOVERNED UNDER A SEPARATE AGREEMENT AS DESCRIBED IN THE FULL TINKER LICENSE. V8.9 06/21 Tinker User's Guide TinkerTools Organization Jul 21, 2021 CONTENTS 1 Introduction to the Software 1 1.1 What is Tinker? ...................................... 1 1.2 Features and Capabilities ................................. 1 1.3 Contact Information .................................... 3 2 Installation on Your Computer 5 2.1 How to Obtain a Copy of Tinker ............................. 5 2.2 Prebuilt Tinker Executables ................................ 5 2.3 Building your Own Executables .............................. 5 2.4 Tinker-FFE (Force Field Explorer) ............................ 6 2.5 Documentation and Other Information .......................... 7 2.6 Where to Direct Questions ................................ 7 3 Types of Input & Output Files 9 4 Potential Energy Programs 13 5 Analysis & Utility Programs & Scripts 21 6 Force Field Parameter Sets 27 7 Special Features & Methods 35 7.1 File Version Numbers ..................................
    [Show full text]