How to run Gaussian on ScienceCloud¶
Create an instance using one of the latest Singularity images. The latest images have
***prefix in their names. For instance, you could use
***Singularity on Ubuntu 20.04 (2023-11-06).
Install the latest updates and reboot
sudo apt update sudo apt full-upgrade sudo reboot
List available modules with
Select the version you would like to run and load it with
module load gaussian/16_c.01The first time you load the module, the Gaussian container will be downloaded to your instance. The process may take a few minutes to complete. You will see no progress bar. Subsequently, the module will be loaded in less than a second.
Once the module is loaded, you can run Gaussian as you normally would. For example, you can test it as follows.
mkdir test && cd test cat << EOF > water.com %Chk=water # RHF/6-31G(d) water energy 0 1 O H 1 1.0 H 1 1.0 2 120.0 EOF g16 < water.com > water.log
- Check the output in
water.logfor errors. In particular, the last line should begin with "Normal termination of Gaussian".