05 May 2012

137. Setting up Gaussian g09 on debian -- precompiled binaries

Most people would use a precompiled and pre-installed copy of gaussian on their local computational grid. If you do, however, purchase your own copy, or work at an institution with a site license, then you can install gaussian on your local beowulf cluster (or over-powered desktop).

And it's easy. I've presumed that your username is verahill, and your group is verahill.


You need csh
sudo apt-get install csh

Next set up a destination directory
mkdir /opt/gaussian
sudo chown verahill:verahill /opt/gaussian

copy the gaussian binaries to /opt/gaussian/g09 so that you have

/opt/gaussian/g09
|-- basis
|-- bsd
`-- tests
    |-- com
    |-- ia64
    `-- newz

Gaussian wants almost everything to be executable
chmod +x /opt/gaussian/g09/*
chmod +x /opt/gaussian/g09/bsd/*
cd /opt/gaussian/g09
csh bsd/install

Next, edit your ~/.bashrc and add (anywhere)
export g09root=/opt/gaussian export GAUSS_SCRDIR=/scratch . /opt/gaussian/g09/bsd/g09.profile export PATH=$PATH:/opt/gaussian/g09/bsd:/opt/gaussian/g09/local

Source your bashrc to make changes take effect immediately:
source ~/.bashrc

You need to edit the bashrc of anyone wanting to use gaussian

And you're done!

11 comments:

  1. When I type csh bsd/install, nothing was done. What should I do next?

    ReplyDelete
    Replies
    1. You need to provide more information.
      What distro of linux? Version? Have you install csh? What do you mean by 'nothing' was done (what did you expect would happen)? Have you followed the remaining steps and tried to run a job?

      Delete
    2. I've looked at the install script -- there's nothing that should be printed so you're probably fine.

      Delete
    3. Thanks for your reply. I don't see any error messages.

      Delete
    4. So does gaussian run computational jobs as it is supposed to? i.e. is there any problem to resolve or is everything working?

      Delete
  2. PGFIO/stdio: No such file or directory
    PGFIO-F-/OPEN/unit=11/error code returned by host stdio - 2.
    File name = /scratch/Gau-28566.inp
    In source file ml0.f, at line number 182

    ı have a problem..please help me

    ReplyDelete
    Replies
    1. You'd need to provide more information

      Delete
  3. In the step, that I edited bashrc file, I dont have a local folder in my g09/
    please help, my gaussian has linda package, would it make it different or what ?
    Thanks

    ReplyDelete
    Replies
    1. Amin, I'm afraid I don't have any experince with linda, and I don't know what the directory structure is like, or what would need to be done differently. If someone has an idea I'd be happy to publish the answer.

      Delete
  4. Hi ı done all commands and it is succesfull but how can start gaussian ?

    ReplyDelete
  5. Muchísimas gracias! por este aporte tan detallado.

    ReplyDelete