You’ll need to have modified ECCE to work with SLURM first. That’s a separate post.
Make sure to run your jobs in /pfs/nobackup/home/X/Username and use /scratch for /scratch
Once you’ve got ECCE modified for SLURM, this is what goes into your CONFIG.abisko file under apps/siteconfig/
(unformatted:
NWChem: /lap/nwchem/6.5/bin/nwchem
Gaussian-03: /hpc2n/eb/software/Core/gaussian/16.A.03-SSE4/g16
perlPath: /usr/local/bin/
qmgrPath: /usr/local/bin/
xappsPath: /usr/local/bin/
Slurm {
#!/bin/bash
#SBATCH -A SNIC2017-X-Y
#SBATCH -c $totalprocs
#SBATCH -n 1
#SBATCH –time=$walltime
#SBATCH –output=job.%J.out
#SBATCH –error=job.%J.err
#SBATCH –job-name=$submitFile
}
NWChemFilesToRemove{ core }
NWChemCommand {
export PATH=/bin:/usr/bin:/sbin:/usr/sbin:/usr/local/bin
hostname
srun mpirun -n /lap/nwchem/6.5/bin/nwchem $totalprocs $infile > $outfile
}
Gaussian-03FilesToRemove{ core *.rwf }
Gaussian-03Command{
module add gaussian
srun /hpc2n/eb/software/Core/gaussian/16.A.03-SSE4/g16/g16 < $infile > $outfile
}
)