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Gaussian is a widely used high-level, general-purpose, interpreted programming language. It is often used as the "glue" within the High Performance Computing community and Gaussview are computational chemistry software packages which allow modeling of complex chemical reactions and substances at high levels of accuracy. Software is used by chemists, chemical engineers, materials scientists, and other researchers worldwide. |
For more information about Spark Gaussian and PySparkGaussView, you can visit the following resources:
https://en.wikipedia.org/wiki/Python_(programming_language)
Getting Started with Python
You can access and start using Python with the following steps:
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Load the Python module with the following command:
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module load python |
Note that you can see a list of all available modules (potentially including different versions of Python) by typing:
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module avail |
You can specify a specific version of Python with the module load command or use the generic module name (python) to load the latest version.
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Start a Python session by typing:
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python |
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print("Hello, World!") |
For a more detailed overview of Python and how it relates to Big Data or High Performance Computing (HPC) visit the vendor page at www.gaussian.com
Getting Started with Gaussian
Step 1
Write a sample input script for gaussian g09. This file will be used by gaussian to describe the problem.
Example: benz_g09.inp
# HF/6-31G(d)
benzene energy
0 1
C 0.0 0.140 0.0
C 0.121 0.070 0.0
C 0.121 -0.070 0.0
C 0.0 -0.140 0.0
C -0.121 -0.070 0.0
C -0.121 0.070 0.0
H 0.0 0.249 0.0
H 0.217 0.125 0.0
H 0.217 -0.125 0.0
H 0.0 -0.249 0.0
H -0.217 -0.125 0.0
H -0.217 0.125 0.0
Step 2
Write a SLURM submission script to run gaussian on the cluster.
Example: example_g09.sh
The SBATCH directives set up the resources for SLURM to allocate. Within the script the module for gaussian is loaded which sets up the environment for gaussian to function.
#!/bin/bash
#SBATCH -p mpi
#SBATCH -n 2
#SBATCH --qos=normal
#SBATCH --account=normal
#SBATCH --ntasks-per-core=1
#SBATCH -J GAUS
#SBATCH -o runout.%j
#SBATCH -e runerr.%j
#SBATCH -t 7-00:00:00
module load gaussian/g09
g09 < benz_g09_.inp > benz_g09_.out
Step 3
Submit the submission script to SLURM
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sbatch example_g09.sh |
For a more detailed overview of Gaussian please contact tts-research@tufts.edu for information regarding future workshops.
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