Gaussian 16 Linux

Gaussian 16 (G16) for Linux provides advanced quantum chemistry modeling through a flexible, command-line-driven environment North Dakota State University (NDSU) Key Features for Linux High Performance Computing (HPC):

Fully supports multi-core, multiprocessor, and cluster computing via shared memory (OpenMP) or distributed memory with GPU Acceleration: Can utilize NVIDIA GPUs

(K40, K80, P100, V100, A100) to significantly speed up certain types of calculations. Automation & Scripting: Linux users can automate batch jobs using bash scripts or workload managers like gaussian 16 linux

, allowing for the simultaneous or sequential processing of numerous input files. Integration with GaussView: Native support for GaussView 6

, providing an intuitive graphical interface for building complex structures and visualizing results on Linux. Flexible Environment: Gaussian 16 (G16) for Linux provides advanced quantum

Uses system-wide or user-specific environment variables (like GAUSS_SCRDIR ) to manage executable paths and large scratch files. Gaussian.com Typical Linux Workflow Tutorial - Quantum Chemistry - Intro to Gaussian I

Using `tmpfs` for Blazing Fast Scratch

If you have abundant RAM, put GAUSS_SCRDIR in RAM: Using tmpfs for Blazing Fast Scratch If you

sudo mount -t tmpfs -o size=30G tmpfs /mnt/ramdisk
export GAUSS_SCRDIR=/mnt/ramdisk

Warning: Compute-intensive jobs like CCSD(T) can exceed this. Monitor df -h /mnt/ramdisk live.

3. Running a Gaussian 16 Job

1. Use `tmpfs` for Scratch

Mount a RAM disk:

sudo mkdir /scratch_gauss
sudo mount -t tmpfs -o size=32G tmpfs /scratch_gauss
export GAUSS_SCRDIR=/scratch_gauss

This yields incredible I/O speeds but consumes physical RAM.

Job input example (simple HF/6-31G* optimization)

%chk=water.chk
%mem=2GB
%nprocshared=8
# HF/6-31G* Opt
Water geometry optimization
0 1
 O   0.000000   0.000000   0.000000
 H   0.758602   0.000000   0.504284
 H  -0.758602   0.000000   0.504284