Type "500" in the Requested Increase box and "Gaussian user" in the Reason for Request box.
On the Quota Requests page, select scratch (advanced users) from the Filesystem pull-down menu. Select Request a disk quota change to load the Quota Requests page.
#GAUSSIAN SOFTWARE JOB PASSWORD#
Type your password in the Password box, and click the Log in button.
Type your UDelNet ID in the UDelNetID: (username) box. To submit a request to create your scratch directory, /scratch/ UDelNetID, follow these steps. Note that it takes at least 24 hours to process the request. If you do not already have a /scratch/ UDelNetID directory on Strauss, then you will get the following errorĮRROR: Please request a /scratch directory on strauss before using Gaussian.Īnd you must request one from IT. You must have a large scratch directory for storing Gaussian's temporary files. $ source /opt/Gaussian/bin/setup-gaussian.sh % source /opt/Gaussian/bin/setup-gaussian.csh You will source a file that will define a set of environment variables and source another file provided by Gaussian to configure your account properly. You must configure your UNIX account to use Gaussian on Strauss. Throughout this document, the installation directory is referred to as g03root. Gaussian is installed in the directory /opt/Gaussian/current on Strauss. Learn more about allocating memory for Slurm jobs.Getting started with Gaussian: Setting up your UNIX account If you are running on Della then see the Della section above. This calculation will run for about 25 minutes using 8 CPU-cores. Launch a Gaussian test job by running the following commands: To run Gaussian on Della one must first get a faculty-sponsored account and then put in a separate request to use the software. To submit the job use the following command: For instance, if you are using ntasks=8 and mem=40G then in your input file (e.g., ):
#GAUSSIAN SOFTWARE JOB MANUAL#
The Gaussian user manual is also a valuable resource.īe sure to sync your Slurm script with the header of the input file. Avogadro is recommended for new users of Gaussian. This tutorial shows how to build input files using the Avogadro GUI, which is free. In the Slurm script above, is the Gaussian input file. You also need to specify how much memory is required.
On Adroit there are 32 CPU-cores per node and on Della there are between 28 and 32 (since the older Intel Ivy Bridge nodes cannot be used). Use the snodes command for more info.
#GAUSSIAN SOFTWARE JOB LICENSE#
The Slurm script should always use -nodes=1 for all Gaussian jobs since our license does not support multi-node (Linda) calculations. Be sure to choose a conservative value of since as increases the queue time increases and the parallel efficiency decreases. The number of CPU-cores is set by your choice of. #SBATCH -mail-type=end # send email when job ends #SBATCH -mail-type=begin # send email when job begins #SBATCH -time=01:00:00 # total run time limit (HH:MM:SS) #SBATCH -mem=40G # total memory per node (4G per cpu-core is default) #SBATCH -cpus-per-task=1 # cpu-cores per task (>1 if multi-threaded tasks) #SBATCH -ntasks= # total number of tasks across all nodes #SBATCH -job-name=gaussian # create a short name for your job Follow the steps above to resolve this.Īll Gaussian calculations on Adroit and Della must be submitted through the job scheduler. Below is a sample Slurm script for a Gaussian 16 job on Adroit: If you do not see these modules then you have not been added to the g03 Linux group. A request will be made to Research Computing to make Gaussian available to you on Adroit (or in some cases Della).Īfter you have access, to see the available modules run these commands: Sign and return the confidentially agreement. You will need to complete a confidentially agreement. Send an email to Doug Rosso ( stating your interest in using the software.Request an account on Adroit by completing this form.To use Gaussian at Princeton you must do the following: Gaussian is a software package used for quantum chemistry calculations. Calegari Andrade and members of Research Computing. Office of Information Technology Senior Management.Scientific Computing Administrators Meeting.Operations Research and Financial Engineering.Center for Statistics & Machine Learning.Fall Break Parallel Programming Workshop 2021.Hardware and Software Requirements for PICSciE Workshops.Requirements for PICSciE Virtual Workshops.
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