Abisko/HPC2N with ECCE at UMU

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/

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
}

(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
}

)

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