647. Linda/G16 and ecce + slurm

I had the opportunity to test G16 with Linda on my cluster. Suprisingly, I observed a decent reduction in computational time for geometry optimisation, and a fair reduction for vibrational analysis.

Computational time -- geometry optimisation
1x6 cores: 100%
2x6 cores: 56% (2 nodes)
3x6 cores: 44% (3 nodes)

Computational time -- normal mode computation
1x6 cores: 100%
2x6 cores: 63% (2 nodes)
3x6 cores: 57% (3 nodes)

In no case was the speed up good enough that it actually makes long-term sense to use Linda (need less than 50% for 2 nodes and 33% or less for 3 nodes), but if you're itching for quick results, it might be worth it.

Either way, as part of this I wrote a CONFIG.Linda for ECCE and SLURM:

Gaussian-16: /opt/gaussian/g16a/g16/g16
perlPath: /usr/bin/
qmgrPath: /usr/bin/
xappsPath: /usr/bin/

Slurm {
#!/bin/csh
#SBATCH -p linda
#SBATCH --time=$walltime
#SBATCH --output=slurm.out
#SBATCH --job-name=$submitFile
#SBATCH --nodes=$nodes
#SBATCH --cpus-per-task=$ppn
}

Gaussian-16FilesToRemove{ core }

Gaussian-16Command{
set path = ( /opt/nbo6/bin $path ) 

set nnodes = `scontrol show job $SLURM_JOBID|grep NodeList|sed 's/=/\t/'|gawk '{print $2}'|tail -n 1`
sed -i "2s/^/%LindaWorkers=$nnodes\n/" g16.g16in
sed -i '3s/^/%UseSSH\n/' g16.g16in
sed -i "s/nprocshared.*/nprocshared=$ppn./" g16.g16in

setenv GAUSS_SCRDIR /home/me/scratch
setenv GAUSS_EXEDIR /opt/gaussian/g16a/g16
setenv GAUSS_ARCHDIR /opt/gaussian/g16a/g16/arch
setenv GAUSS_BSDDIR /opt/gaussian/g16a/g16/bsd
setenv GAUSS_LEXEDIR /opt/gaussian/g16a/g16/linda-exe
/opt/gaussian/g16a/g16/g16< $infile > $outfile 
}

The slurm partition linda has all the nodes that has g16.