Gaussian 16 Linux -

Running provides the most robust environment for computational chemistry. By correctly configuring your scratch directories, managing permissions, and tailoring your Link 0 commands to your hardware, you can drastically reduce "wall time" and focus on the science.

: Matches the number of physical CPU cores allocated. Avoid hyperthreading cores (logical processors) as they degrade quantum chemistry calculation speeds.

#!/bin/bash #SBATCH --job-name=g16_job #SBATCH --nodes=1 #SBATCH --ntasks-per-node=1 #SBATCH --cpus-per-task=16 #SBATCH --mem=60G #SBATCH --time=24:00:00 #SBATCH --partition=compute export g16root=/usr/local source $g16root/g16/g16.login export GAUSS_SCRDIR=/scratch/slurm_job_$SLURM_JOB_ID mkdir -p $GAUSS_SCRDIR g16 < input.gjf > output.log rm -rf $GAUSS_SCRDIR Use code with caution. Troubleshooting Common Errors Error Message / Symptom Root Cause Resolution Erroneous write. Error: Bad address Out of disk space in the scratch directory. Clear old files or expand the volume size of GAUSS_SCRDIR . Segmentation fault Insufficient stack size or mismatched memory allocation. Run ulimit -s unlimited before executing the g16 command. g16: command not found Environment variables are not loaded.

Monitor the progress of the run in real-time using the tail utility: tail -f water_test.log Use code with caution.

Depending on your preferred Linux shell, append the following configuration lines to your user profile file ( ~/.bashrc for Bash or ~/.cshrc for Csh). For Bash Users ( ~/.bashrc )

Error: Connection refused (When running Linda parallel jobs)

sudo echo never > /sys/kernel/mm/transparent_hugepage/enabled sudo echo never > /sys/kernel/mm/transparent_hugepage/defrag Use code with caution.