2.1. Installing GRID

The current installation of GRID differs significantly from older versions, for example:

• The installation script essentially copies the required executables to the destination directory, no change in the system configuration files are performed.

• The distribution does not include objects nor source codes.

• All the versions of GRID required for different visualisation packages (SYBYL, Insight, etc...) are installed automatically

Therefore, even if you are an experienced GRID User, we suggest you to follow the procedure described here:

• STEP 1.

  GRID is distributed in a CD-ROM in ISO9660 format with Rock Ridge and Joliet extensions. The latest version can always be downloaded from the Molecular Discovery web site (http://www.moldiscovery.com).

  PLEASE CHECK CAREFULLY if the GRID version you are about to install is suitable for your operating system.

  If you have a CD-ROM drive attached to your workstation you can execute the installation program directly from the CD-ROM. Proceed to STEP 2.

  If you have no CD-ROM directly attached to your computer you will need to transfer the CD-ROM contents to a temporary directory in a local filesystem. The distribution CD-ROM is readable in most computers running UNIX or Windows. The contents can be transferred using standard tools like FTP, rcp, tar etc...

  If you transfer the CD-ROM content, make sure that the capitalization of the files was preserved. If you use FTP please make sure to transfer all the files as binary data.

• STEP 2.

  Change the current directory to the CDROM mount point (usually /CDROM or /mnt/cdrom) then run the install script. You can (optionally) specify the destination directory in the command line. For example, if you want to install GRID in the directory /usr/local/grid type:

  cd /CDROM

  ./install /usr/local/grid

  In order to do so, you must have enough privileges to create the directory and to add files. In some instances, like in the current example, you must gain superuser privileges prior to type anything.

• STEP 3.

  The program will start asking you to agree to the Regular Terms and Conditions then it will ask, if not provided in the command line, for the path of the destination directory. Please note that the script will refuse to install GRID if the DIRECTORY ALREADY EXISTS or YOUR CURRENT USER ID CAN NOT WRITE to the chosen directory. That usually means you have to gain super-user privileges to install GRID in directories like /usr/grid or /usr/local/grid.

  At the end the program will suggest to show the license information for the current host. If you plan to run GRID only in the local CPU, this information is all you need to obtain your license, so type yes. If you are installing GRID in a NFS you would need to obtain additional license lines.

  After using the installation script one needs to obtain the necessary license keys from Molecular Discovery before one can start using GRID.

• STEP 4. (Only Linux RedHat>7.3)

  Since our softwares are compiled under version 7.3 of RedHat, Users having a later version of RedHat should install the related package

  compat-libstdc++-7.3

  for compatibility reasons.

2.2. Obtaining licenses for GRID

All copies of GRID require a license key to run. The licensing system is now much simpler and allows either a local install for a single workstation or installation in a NFS file server. Licenses are CPU-linked and each CPU running GRID requires a separate license key.

All licenses have a definite expiration date. If you have acquired rights to use GRID beyond this expiration date (i.e. if you owe a GRID perpetual license) you must contact MD regularly to extend the license expiration.

License lines looks like:

piccolo 1762618764 I GRID_xx 31-Mar-2005 162886751adr Key

They are generated and shown in the screen during GRID installation, but can be shown again simply executing the program grid. In particular, if you are installing GRID on a NFS server you must run grid in every workstation connected to the NFS server in order to obtain the corresponding license line for these CPUs.

Once you have obtained all the license lines, submit them through our web site: http://www.moldiscovery.com/panel.php We will send you back the corresponding license keys. License keys are nearly identical to the license lines but, the word Key is replaced by some letters and, in some circumstances they might contain a different expiration date.

The license keys should be copied verbatim to the file license which is present in the destination directory. Once this file contains appropriate license keys you are allowed to run GRID and all the associate programs until the license expiration date. Approximately 10 days before the expiration date, GRID will remind 7you that the license is about to expire. In this case, please contact us at: http://www.moldiscovery.com

2.3. Customising the GRID environment.

In order to simplify the use of the GRID package, we provide a couple of shell scripts suitable for setting some environment variables and appropriate aliases for the different GRID applications. The installation script of GRID will write the files env_grid.csh and env_grid.sh into the destination directory. As you can guess from their extension, the first is meant for users running a Korn-like shell (csh, tcsh, etc.) while the second is useful for users of the Bourne-like shells (sh, bash, etc.).

Adding a line like the following one:

source /usr/grid/env_grid.csh

to the /etc/cshrc will make those settings available to ALL THE USERS on the system (you will need again super-user status in order to modify that file). Alternatively, for single users wishing to run GRID, the same line can be added to the .cshrc file present in each home directory.

For users of the Bourne-like shells the line

source /usr/grid/env_grid.sh

should be added to the files /etc/profile or .bashrc respectively.