Installation Manual Release 2017 www.scm.com Apr 12, 2018 CONTENTS 1 Linux Quickstart Guide 1 2 Introduction 3 2.1 Requirements...............................................3 2.1.1 Hardware requirements.....................................3 2.1.2 Software requirements.....................................4 3 Installation 7 3.1 Decide which version to install.....................................7 3.2 Download and install the software....................................8 3.3 Set up the environment..........................................8 3.4 Set up the license.............................................9 3.4.1 Floating license......................................... 12 3.5 Set up the scratch space......................................... 13 3.6 Test your installation........................................... 14 3.6.1 Check the license file...................................... 14 3.6.2 Run some basic tests...................................... 15 3.6.3 Test the GUI.......................................... 15 3.6.4 Test parallel execution..................................... 15 3.6.5 Test parallel performance.................................... 16 3.7 Configure ADFjobs queues and 3rd party software (optional)..................... 17 3.7.1 ADFjobs queues........................................ 17 3.7.2 Managing remote jobs..................................... 17 4 Compiling ADF from Sources 19 4.1 Unpacking the distribution........................................ 19 4.2 Setting up environment.......................................... 19 4.3 Running Install/configure........................................ 19 4.4 Compiling ADF............................................. 20 5 Additional Information and Known Issues 21 5.1 More on running MPI jobs........................................ 21 5.2 IntelMPI and core-binding........................................ 22 5.3 IntelMPI and SLURM.......................................... 22 5.4 IntelMPI and SGE............................................ 22 5.5 IntelMPI and ABI compatiblilty..................................... 22 5.6 OpenMPI on Linux............................................ 22 5.7 Corrupted License File.......................................... 23 5.8 Windows: running jobs from the command line............................. 23 6 Using the GUI on a remote machine 25 i 6.1 X11 over SSH.............................................. 25 6.2 X11 with OpenGL over SSH (3D graphics)............................... 25 6.2.1 Intel Graphics (mesa)...................................... 26 6.2.2 NVidia Graphics........................................ 27 libGL.so examples........................................ 27 6.2.3 AMD Graphics......................................... 28 libGL.so examples........................................ 28 6.3 OpenGL direct or indirect rendering................................... 29 6.3.1 enabling indirect rendering on Xorg 1.17 and newer...................... 29 CentOS 6............................................. 29 Ubuntu 16.04........................................... 29 OSX / MacOS.......................................... 30 6.4 OpenGL2+ with X11 over SSH..................................... 30 6.5 ADF2017 and VTK7........................................... 30 6.6 Sources.................................................. 31 7 Appendix A. Environment Variables 33 7.1 More on the SCM_TMPDIR variable.................................. 35 8 Appendix B. Directory Structure of the ADF Package 37 8.1 The bin directory............................................. 37 8.2 The atomicdata directory......................................... 37 8.3 The examples directory......................................... 37 8.4 The source code (adf, band, libtc, Install, ...).............................. 37 8.5 The Doc directory............................................ 38 8.6 The scripting directory.......................................... 38 ii CHAPTER ONE LINUX QUICKSTART GUIDE This quickstart guide is for installing ADF on a Linux desktop/laptop machine. For cluster installations please read the generic Installation manual (page 7) Start with downloading ADF2017 for Linux from the main download page (http://www.scm.com/support/downloads/), and save it in your Downloads folder. You do not need to open the file. Now open a terminal (Ctrl+Alt+T usually works, otherwise browse your application menus), and run the commands below to extract the download into your homefolder. Make sure to replace the adf2017.101.pc64_linux.intelmpi part to match the name of the file you downloaded (in case of a newer version, or if you downloaded a snapshot or development version). Try to use copy and paste (right-click with your mouse in the terminal screen to paste) to avoid mistyping the commands. cd $HOME tar -xf $HOME/Downloads/adf2017.101.pc64_linux.intelmpi.tgz Run the following command to source the adfbashrc.sh file, do not forget the dot and space at the beginning of the line! Also make sure to replace 2017.101 with the version you downloaded. $HOME/adf2017.101/adfbashrc.sh Start up the GUI with this command: adfjobs& If this does not open a gui, then use your mouse to select all the text in the terminal window, copy it (right-click and select copy), and send us an email at [email protected] with the text. DO NOT PROCEED WITH THE NEXT STEP! If the ADF GUI started without problems, go back to ther terminal window and run the following command to create a desktop icon for ADF: $ADFBIN/create_linux_icon.sh Finally we can set up our terminal to automatically source the adfbashrc.sh file when starting. Add the source command to the .bashrc file with the following command in the terminal window: echo '. $HOME/adf2017.101/adfbashrc.sh' >> $HOME/.bashrc You can also open the .bashrc file in a text editor, and manually paste the part between the quotes on a new line at the end of the file. 1 Installation Manual, Release 2017 2 Chapter 1. Linux Quickstart Guide CHAPTER TWO INTRODUCTION The Installation Manual describes installation of the ADF program package on the platforms on which it is supported. For optimal performance, some system specific tuning may be needed. Therefore, it is strongly recommended to also read the additional information and known issues . The ADF package consists of the following main classes of programs: • Computational engines: ADF, BAND, COSMO-RS, DFTB, and ReaxFF. Each of the engines has its own (text- based) input and output and can be used as a standalone program from scripts and the command line. Within this manual we will use the word ADF for all computational engines. • Utilities and property programs. These are used primarily for pre- and post-processing data of the computational engines. • Graphical user interface, which is used to prepare input for computational engines and to visually present their results. You will always install the complete ADF package at once and your license file will determine which of the function- ality may be used. The whole ADF package is written with the Unix-like environment in mind. Some knowledge of Unix may or may not be required depending on the operating system on which you are going to use ADF. It also depends on whether you are going to use ADF via the GUI only or also from the command line. For example, if you are going to use ADF from within the GUI on Windows or Mac OS X, then you do not need to know anything about Unix. If you are going to use ADF from the command line then you will need to know how to write shell scripts and have some knowledge of the environment variables. If you are the one who is going to install the package on a Unix-like system, such as Linux, then you need to know how to modify shell resource files such as .bashrc. 2.1 Requirements Hardware and software requirements for the ADF package depend on the platform. The list of supported platforms, including information on the operating system, parallel environment (MPI), and compilers used is available in the Download section (http://www.scm.com/support/downloads/) of our web site. 2.1.1 Hardware requirements Memory In a parallel calculation, the total amount of memory used by the job is a sum of that used by each process. Starting from ADF2010, some large chunks of data are placed in the shared memory so the sum rule does not strictly hold. In principle, it is more correct to count memory per process but since ADF is an MPI program it runs most efficiently when the number of processes corresponds to the number of physical processors cores. Therefore, all memory amounts below are per processor core. 3 Installation Manual, Release 2017 The amount of RAM per core needed to run ADF depends greatly on the kind of calculation you perform. For small calculations, 256 MB will be sufficient, but if there is a lot of memory available ADF may run significantly faster. A large amount memory also reduces the load on the disks, which may speed up your calculation depending on the I/O sub-system and the operating system. The memory requirement increases with the system size. For example, for a molecule containing 100 atoms with a DZ basis set it may be sufficient to have 256 MB but for a molecule with 1000 atoms up to 8 gigabytes may be required. Also, if you are going to perform TDDFT, relativistic spin-orbit or analytical frequency calculations then the amount of memory should be larger. As an indication, an analytical vibrational frequency calculation of a organometallic complex containing 105 atoms with a TZP basis set uses up to 1GB of RAM per process but it can be