I am a beginner, and i have difficulties to either submitting input files or understanding the purpose of job and how to interpret the output log file.
Just go through the user manual of Gaussian 09. As well open *.log file with gauss view and see the summary of results.
Do you use Gaussview to facilitate your input or send the jobs to an external machine?
Dear Cory,
I use Gaussview to create the input file by drawing the structure only and then, submit job to the external supercomputer.
Cool, that's how I do it too so I can probably help.
In order to submit your job, you could need two files:
1. The command file
2. The submission script
The submission script is platform-dependent, though I assume the supercomputer runs Linux. If you need help with this, I can send you some examples, but I'm sure your University has examples of these.
The command file is your job file and I will go over the format here:
%rwf=\(filepath for read-write file).rwf
%int=\(filepath for int file).int
%mem=X
You were too quick to thank me, bud.
I just realized that I was a little bit wrong about the file header. This is what I usually use:
%rwf=/(filepath).rwf
%int=/(filepath).int
%d2e=/(filepath).d2e
%nosave
%mem=XXX(units)
%chk=/(filepath).chk
Any line EXCEPT the memory line can be substituted with %nosave, but you don't even need to include them. If you do use one of them, I recommend saving your checkpoint files. You might need the memory line if you have an intense job to run and the rwf line if you need to restart something from where it left off. Sorry for the confusion if I caused any.
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Quantum Physics
- Quantum Mechanics