This will install gausub
, which is an easy submitter for Gaussian jobs on Grace.
In your home directory (if you aren't sure, just type cd
), type
git clone https://github.com/dkonstan/YaleCompChem2020.git
cd YaleCompChem2020
python setup.py install --user
This should install the submitter gausub
.
Say we have a G16 job: water.com
, which is a water molecule (you can find this in examples/water.com
)
To submit it, just
gausub water.com
This will prepare a submission script for you and send it to the queue to run. You can check on it by typing
squeue -u <Your NetID>
Once complete, the output will be written to water.log
.
If you want to inspect the submission script, it will have the same name as your input, but with a .sh
extension (e.g. water.sh
)
Type gausub --help
for a list of command-line options. You can change the time given to the job and number of CPUs here.
(Note that if you want to use more CPUs, you must also change the input file to request a greater number of CPUs. In the Gaussian .com
or .gjf
file, you must edit %NprocShared=<num CPUs>
.)