- you can run jobs interactively on the hpc
- first you have to "start" a job but once this session is open you are good to go
- HOWEVER you may have to wait quite a while for this job to start, but once open you can keep using it
- use the "-I" (capitol I) as a PBS argument
- limitations are
- must run on single node
- limited to 8 cpus
- max memory is 96GB
- max walltime of 8 hours
- for example open a job with the following command
qsub -I -l walltime=04:00:00 -l select=01:ncpus=08:mem=50gb
- you may have to wait a while for it to actually start
- when it opens you are in $TMPDIR and can manually execute jobs
- so manually load all the modules you need and execute your code
module load chemshell/3.5.0 intel-suite mpi gaussian/g09-e01 dl_poly/2.20
- then copy your required files
$PBS_O_WORKDIR/energy.chm $TMPDIR
$PBS_O_WORKDIR/ff.dat $TMPDIR
$PBS_O_WORKDIR/cu_18water.pun $TMPDIR
mpiexec chemsh.x energy.chm > energy.out
- copy files back if you want to keep them
cp $TMPDIR/* $PBS_O_WORKDIR/
