Note: Always point GAUSS_SCRDIR to a fast, local drive with plenty of space. 3. Running Your First Calculation
Charge, multiplicity, and coordinates. 4. Optimizing Performance on Linux gaussian 16 linux
export g16root=/opt source $g16root/g16/bsd/g16.profile export GAUSS_SCRDIR=/scratch/user_name Use code with caution. Note: Always point GAUSS_SCRDIR to a fast, local
#SBATCH --job-name=benzene_opt #SBATCH --nodes=1 #SBATCH --ntasks-per-node=16 #SBATCH --mem=32G g16 input.com Use code with caution. 5. Troubleshooting Common Linux Issues gaussian 16 linux
To run a Gaussian job, you use the g16 command followed by the input file ( .com or .gjf ) and an output file ( .log or .out ): g16 < input.com > output.log & Use code with caution. Understanding the Input File A standard G16 input includes:
Ensure the group ownership is set correctly so authorized users can run the binaries: chown -R root:g16 g16 chmod -R 750 g16 Use code with caution. Step 3: Configure the Environment
If you are on a cluster, never run g16 directly on the login node. Use a submission script: