mkdir -p /scratch/gaussian chmod 777 /scratch/gaussian # careful with multiuser systems Gaussian 16 uses a license file named g16/bsd/cred . Copy your license credential file (provided by Gaussian, Inc.) into:
linda g16 < input.com > output.log On university clusters, you never run Gaussian interactively. Instead, you write a submission script. Slurm Example ( submit.slurm ) #!/bin/bash #SBATCH --job-name=Gauss #SBATCH --nodes=2 #SBATCH --ntasks-per-node=16 #SBATCH --cpus-per-task=1 #SBATCH --time=24:00:00 #SBATCH --partition=compute Load Gaussian module (if provided by admin) module load gaussian/16 Set scratch export GAUSS_SCRDIR=/scratch/$USER/$SLURM_JOB_ID mkdir -p $GAUSS_SCRDIR Run g16 < $SLURM_SUBMIT_DIR/input.com > $SLURM_SUBMIT_DIR/output.log gaussian 16 linux
sbatch submit.slurm #!/bin/bash #PBS -l nodes=2:ppn=16 #PBS -l walltime=24:00:00 #PBS -N GaussJob cd $PBS_O_WORKDIR export GAUSS_SCRDIR=/scratch/$USER/$PBS_JOBID mkdir -p $GAUSS_SCRDIR g16 input.com output.log Performance Tuning for Gaussian 16 on Linux 1. Use tmpfs for Scratch Mount a RAM disk: Slurm Example ( submit
: Always cite Gaussian 16 in your publications: Gaussian 16, Revision A.03, M. J. Frisch et al., Gaussian, Inc., Wallingford CT, 2016. Now go compute! Frisch et al
taskset -c 0-7 g16 input.com output.log Use InfiniBand (IB) or high-speed Ethernet. Set: