Using Gaussian on Euler
Simple test case
You may run small computations interactively for testing and debugging purposes. Do not, under any circumstances, run large and/or long computations this way. All production jobs must be submitted to the cluster's batch system.
Let's take one of the standard Gaussian test cases, test000.com, which you can find on Euler here:
The contents of this file looks like:
# SP, RHF/STO-3G punch=archive trakio scf=conventional Gaussian Test Job 00 Water with archiving 0 1 O H 1 0.96 H 1 0.96 2 109.471221
You will find more information about Gaussian's input files in the user manual.
Normally, you would run this test case using the command:
To run the same computation in batch, all you have to do is precede that command with bsub:
module load gaussian/g09d1 bsub g09 test000
In this case the computation will not start immediately but will be sent to a batch queue, and will run once a processor becomes available on the cluster. (You can use the bjobs command to check the status of this job.)
In both cases the results of the simulation will be stored in a file called test000.log.