Troubleshooting Gaussian Calculation

For installing Gaussian TCP Linda, you may want to take a look  UNIX Binary Gaussian 09 Revision A.02 Installation instructions which has been updated recently.

"Troubleshooting Gaussian calculations" is a good resource that helps explain some of the errors and issues faced when running Gaussian.

Bug in Gaussian 09 revision A.02

There is a bug in Gaussian09 revision A.02, which makes the single electron integral very slow, sometimes even fail. Our scientist has verified this. To solve this issue, Upgrade to Gaussian 09 to B.01.

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
   ./bsd/install

9. Set the environment for users login
   

   touch .login

   Place the below contents into the .login
   

   g09root=/usr/local/gaussian/ 
   GAUSS_SCRDIR=/scratch/$USER
   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

LINDA_PATH=/usr/local/gaussian/g09/linda8.2/opteron-linux/

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