Monday, April 26, 2010

UNIX Binary Gaussian 09 Revision A.02 Installation instructions

Taken and modified from the README.BIN for my environment. This deserve hightlight for adminstrators to setup it quickly.

  1. Check that you have the correct versions of the OS, and libraries for your machine, as listed in the website G09 platform list
  2. Select or create a group (e.g. g09) which will own the Gaussian files inside the /etc/group. Users who will run Gaussian should either already be in this group, or should have this added to their list of groups.
  3. Create a Directory to place g09 and gv (For example gaussian). You can do it by using a command
    mkdir gaussian
  4. Mount the Gaussian CD  using commands like this one
    mount /mnt/cdrom 
  5. Within the CD, you can copy the gaussian binary contents (E64_930N.TGZ) out into your newly created gaussian directory.
  6. Untar it by using the command
    tar -zxvf E64_930N.TGZ
  7. Change ownership for the newly created g09 directory from step 6.
    chgrp -Rv g09 g09
  8. Install
    cd g09
  9. Set the environment for users login
    touch .login
    Place the below contents into the .login
    export g09root GAUSS_SCRDIR
    . $g09root/g09/bsd/g09.profile
  10. Put it in your .bash_profile
    source .login

Manual setup of TCP LINDA for Gaussian
To configure for TCP Linda for Gaussian to run Parallel on Nodes, all you need is to tweak the ntsnet and LindaLauncher file found at g09 directory. For TCP Linda to work in Gaussian, just make sure the LINDA_PATH is correct.
  1. ntsnet is found $g09root/ntsnet (where $g09root = /usr/local/gaussian/g09 in my installation)
  2. LindaLauncher is found in $g09root/linda8.2/opteron-linux/bin/LindaLauncher (where $g09root = /usr/local/gaussian/g09 in my installation)
  3. flc is found at $g09root/opteron-linux/bin/flc
  4. pmbuild is found at $g09root/opteron-linux/bin/pmbuild
  5. vntsnet is found at $g09root/opteron-linux/bin/vntsnet

Auto-Install for Gaussian. This can also be found at Gaussian Installation Notes

# cd /usr/local/gaussian/g09
# ./bsd/install

Put the .tsnet.config in your home directory.
# touch .tsnet.config

Tsnet.Appl.nodelist: n01 n02
Tsnet.Appl.verbose: True
Tsnet.Appl.veryverbose: True
Tsnet.Node.lindarsharg: ssh
Tsnet.Appl.useglobalconfig: True

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