1. Go to /gscratch/scrubbed/ directory and create a folder using your own uw-netid (“user123”). Everything in the scrubbed folder would be deleted every 30 days if no updates.
  2. Go to your working directory (e.g. /gscratch/stf/user123 , /gscratch/chem/user123 or /gscratch/ilahie/user123).
  3. Create a Gaussain input file. For example test.gjf:
    %usessh
    %mem=110gb
    %nprocshared=28
    %chk=test_mpqz.chk
    %rwf=/gscratch/scrubbed/user123/test_mpqz.rwf
    %NoSave
    # ump2/aug-cc-pvqz scf=(xqc, tight) pop=nonetitle or comment of this job

    charge  multiplicity
    H   x   y   z
    C   x   y   z
    O   x   y   z
    • %mem=110gb: the memory should be no greater than the maximum limit of the computing node.
      • stf: 118GB
      • chem: 240GB
    • %rwf means the rwf file would be stored in the /grscratch/scrubbed/user123 folder. Since this file is huge, it must be stored here.
    • %NoSave means the rwf and chk file would be deleted in the end if the job finished correctly.
  4. Submit the job: ~/gaussian/gaussian-mox.py test.gjf partition node time and run sbatch test.sh.