ping node02 Also verify that rsh or ssh works without password:
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 > $SLURM_SUBMIT_DIR/output.log
FROM ubuntu:20.04 RUN apt update && apt install -y csh libgfortran4 COPY g16 /opt/g16 ENV g16root=/opt ENV GAUSS_EXEDIR=/opt/g16 ENV PATH=/opt/g16:$PATH Build and run: gaussian 16 linux
Gaussian 16 is the flagship software package for electronic structure modeling, used by thousands of academic and industrial research groups worldwide. While Gaussian supports Windows and macOS, its true potential is unleashed on Linux — the operating system of choice for high-performance computing (HPC) clusters, workstations, and cloud servers.
%nprocshared=4 %nproclinda=4 Then execute with: ping node02 Also verify that rsh or ssh
export g16root=/opt export GAUSS_SCRDIR=/scratch/gaussian # fast local scratch directory export GAUSS_EXEDIR=$g16root/g16 export PATH=$PATH:$GAUSS_EXEDIR export LD_LIBRARY_PATH=$GAUSS_EXEDIR:$LD_LIBRARY_PATH Create the scratch directory:
From proper scratch disk configuration to seamless scheduler integration, the steps outlined here will help you avoid common pitfalls and achieve production-level performance. While Gaussian supports Windows and macOS, its true
%nosave to avoid writing large checkpoint files. “bash: g16: command not found” Environment variables not set. Re-source ~/.bashrc or add lines to ~/.bash_profile . “Error: segmentation fault” or “Illegal instruction” Your CPU lacks certain instruction sets (e.g., AVX2). Recompile from source? Not possible — contact Gaussian support for a binary compatible with your processor. Scratch disk full during job Monitor usage: