Gaussian 16 Linux Now
Mount the DVD or locate the directory where it has been automatically mounted.
export g16root="/usr/local" # the parent directory of g16 export GAUSS_SCRDIR="/path/to/scratch" # large, fast disk for temporary files . $g16root/g16/bsd/g16.profile
Create a g16 group for better permission management: sudo groupadd g16 sudo usermod -aG g16 $USER Use code with caution.
This writes the first 20 GB to /scratch1/loc1 and overflows the remainder into /scratch2/loc2 . Running Your First Job gaussian 16 linux
Error: Connection refused (When running Linda parallel jobs)
In some Slurm environments, you can automate this by capturing the allocated core list and passing it to the g16 command:
A successful installation begins with verifying system compatibility. Gaussian 16 requires roughly 2–3 GB of disk space for executables. The default memory allocation is 800 MB, but complex calculations may demand significantly more. Mount the DVD or locate the directory where
The GAUSS_SCRDIR variable dictates where Gaussian stores its massive temporary files. Ensure the folder exists on a fast, local SSD: mkdir -p /scratch/$USER chmod 700 /scratch/$USER Use code with caution. Apply the changes immediately by sourcing your profile: source ~/.bashrc Use code with caution. 4. Understanding the Gaussian Input File Structure
Minimum 4 GB RAM per CPU core; 8 GB or more per core is recommended for large DFT calculations.
Recommend for different calculation sizes. GaussView-Teaching - Research Computing Center Wiki This writes the first 20 GB to /scratch1/loc1
If you want to tailor this configuration further, let me know: Your specific and version
remains the gold standard for electronic structure modeling. While the software runs on multiple platforms, its true power—scalability, speed, and flexibility—unfolds only on Linux . Whether you are a PhD student setting up your first calculation or a system administrator maintaining a high-performance computing (HPC) cluster, understanding the nuances of running Gaussian 16 on Linux is essential.
cd $PBS_O_WORKDIR module load Gaussian/g16.C02_pgi export GAUSS_SCRDIR=/path/to/scratch