Installation Details for Linux

When you select the locations for installing the software, you must ensure that the software is accessible from all hosts that are used either to submit jobs or to run jobs. This includes individual nodes on a cluster.

  1. Change to the installer directory.

  2. Enter the command

    ./INSTALL

    This script accepts a number of options for providing the required information. For details, enter the command

    ./INSTALL -h

  3. Enter the information requested by the INSTALL script.

    • You can accept the default values for each question by pressing Return

    • You can quit the INSTALL script at any time by pressing CTRL-C.

    • If you realize you have entered incorrect information, simply press Return at all of the prompts, then enter n at the confirmation screen to start the questions again.

    Below are explanations of the questions asked by the script:

    SCHRODINGER directory: This is the installation directory, where the executables, data files, and other files related to Schrödinger products will be installed. Depending on the type of license you have, we recommend the following installations:

    • Token-based or IP-based license: Use a shared file system so that you only have to install the software once and all client machines with access can use it.

    • Node-locked license: Use the local file system of the machine for best performance, or an NFS-mounted file system if local space is limited.

    You must install a new release into a new SCHRODINGER directory, and you must have write permission for this directory. When the script has located or created the SCHRODINGER directory, it asks you to confirm that the selection is correct. Press Return to accept.

    Hardware/Software platform: In this screen, the INSTALL script reports the machine type and operating system. Press Return to continue.

    SCHRODINGER_THIRDPARTY directory: This is the directory where third-party programs required by Prime are installed. By default they are installed in the software installation in the thirdparty subdirectory, but you can choose a different location.

    It is recommended that you do not install the PDB or BLAST databases inside the installation.

    Scratch directory: This directory is for the large, temporary files generated by computational programs during calculations. We recommend this directory be located on a fast, local drive with at least 4 GB of disk space. The INSTALL script checks for existing directories named /scr, /scratch or /usr/tmp and suggests the first of these as the default.

    If you decide to use a different directory, you will need to create it first. The INSTALL script will not create it for you. Also, make sure each person who wants to run jobs has write access to the scratch directory.

  4. Confirm the information you provided.

    When you have finished entering the information, the INSTALL script summarizes your choices. If any of the summary information is incorrect, answer “n” at the prompt to run through the questions again. Once you are satisfied with your answers, press Return to install the software. The installation can take some time.

  5. (Optional) Choose whether to copy the schrodinger.hosts file and the queues directory from a previous installation, when requested.

    If you do not allow the installer to copy these files, you will have to copy them manually into the new installation in order to run jobs.

  6. Remove temporary installation directories and files. If you copied tar files onto a remote machine, delete those files now.

Repeat this procedure for all locations where you want to use the software. Once you have installed the software, you must install a license to run it. See Schrödinger License Manager Instructions.