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Gaussian and 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. are computational chemistry software 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:vendor page at http://www.python.org/httpshttp://engaussian.wikipedia.org/wiki/Python_(programming_language)com/
Getting Started with
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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!") |
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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.com
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 files are created that gaussian requires, particularly sourcing the g09.profile which sets up the enviroment for gaussian to function.
#!/bin/bash
#SBATCH -J G09
#SBATCH --time=01:00:00
#SBATCH --partition=batch
#SBATCH --mem-per-cpu=4000
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --error=GaussianJob.%J.stderr
#SBATCH --output=GaussianJob.%J.stdout
nodelist > ./machines.LINUX
echo $SLURM_JOB_ID > ./jobid
module load gaussian/g09
source ${g09root}/g09/bsd/g09.profile
export GAUSS_SCRDIR=$TMPDIR
g09 benz_g09.com
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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