⚠ INFORMATION
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Gaussian on Jean Zay

Usage Authorisation

The use of Gaussian at IDRIS is subject to authorisation. You must request it for your group by sending an email to assist@idris.fr

Useful Links

• 🌐 Official website: https://gaussian.com
• 📘 Documentation: https://gaussian.com/docs/

Submission Script Examples

Resource Definition in the Command Line

IDRIS provides scripts to define the number of cores and the number of GPUs that should be used by Gaussian.

• g16_cpu_list: Definition of compute cores
• g16_gpu_list: Definition of GPUs

We recommend using these scripts (as in the examples below) rather than manually setting these values in the input file or command line.

Memory Requirement Definition

It is recommended to define the amount of memory available for the computation with the g16 -m option. The value to set depends on the type of computation, but a good practice is to reserve 80% of the available memory with the requested resources.

0.8*cpus-per-task*(memory per core)

CPU Partition

#!/bin/bash
#SBATCH --nodes=1 # Number of nodes. Gaussian can only use 1 node
#SBATCH --ntasks-per-node=1 # Number of MPI tasks per node
#SBATCH --cpus-per-task=40 # Number of core for each MPI task
#SBATCH --job-name=gaussian
#SBATCH --output=%x.%j # output in <job-name>.<jobid>
#SBATCH --error=%x.%j # errors <job-name>.<jobid>
#SBATCH --account=<project_id>@cpu # project_id available with idracct
#SBATCH --time=02:00:00

module purge
module load gaussian/g16-revC01  # check the available versions with module avail gaussian

g16 -c="$(g16_cpu_list)" -m=140GB input.com

V100 Partition

#!/bin/bash
#SBATCH --nodes=1 # Number of nodes. Gaussian can only use 1 node
#SBATCH --ntasks-per-node=1 # Number of MPI tasks per node
#SBATCH --cpus-per-task=40 # Number of core for each MPI task
#SBATCH --gpus-per-node=4 # Number of GPUs per node
#SBATCH --job-name=gaussian
#SBATCH --output=%x.%j # output in <job-name>.<jobid>
#SBATCH --error=%x.%j # errors <job-name>.<jobid>
#SBATCH --account=<project_id>@v100 # project_id available with idracct
#SBATCH --time=02:00:00

module purge
module load gaussian/g16-revC01  # check the available versions with module avail gaussian

g16 -c="$(g16_cpu_list)" -g="$(g16_gpu_list)" -m=140GB input.com

A100 Partition

#!/bin/bash
#SBATCH --nodes=1 # Number of nodes. Gaussian can only use 1 node
#SBATCH --ntasks-per-node=1 # Number of MPI tasks per node
#SBATCH --cpus-per-task=64 # Number of core for each MPI task
#SBATCH --gpus-per-node=8 # Number of GPUs per node
#SBATCH --constraint=a100
#SBATCH --job-name=gaussian
#SBATCH --output=%x.%j # output in <job-name>.<jobid>
#SBATCH --error=%x.%j # errors <job-name>.<jobid>
#SBATCH --account=<project_id>@a100 # project_id available with idracct
#SBATCH --time=02:00:00

module purge
module load arch/a100
module load gaussian/g16-revC01  # check the available versions with module avail gaussian

g16 -c="$(g16_cpu_list)" -g="$(g16_gpu_list)" -m=450GB input.com