wiki:cypress/MaterialsStudio

Version 2 (modified by hoang, 4 years ago) (diff)

Materials Studio

Materials Studio is commercial, licensed software. You must have a license to use it.

To create input files for running jobs on Cypress, set up the simulation in Materials Studio Visualizer on your desktop. For example, you can set up a "DMol3" calculation. Instead of selecting the "Run" button to do a run on your desktop, you can select "Files" to instead just create the input files for a run, as shown below:

Press "Save Files" to save the files:

Locate the folder where Materials Studio saved the input files (*.input, *.car, etc.). The folder should appear in the Project pane, where you can explore it. Copy this folder to Cypress.

To run the job on Cypress, create a job script and submit it with the "sbatch" command. An example job script follows:

#!/bin/bash
#SBATCH --job-name=benzene
#SBATCH --time=02:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=20

cd /path/to/input/files
/path/to/materials/studio/etc/DMol3/bin/RunDMol3.sh  -np 20 "benzene"

This requests a node with 20 CPU cores to run the job, and uses the "RunDMol3.sh" script to do a parallel run with 20 cores. Replace "/path/to/input/files" with the location of the input files (i.e. the *.input and *.car files) you copied over and "/path/to/materials/studio" with the location of your Materials Studio installation.

For more details about submitting jobs on Cypress, please see our wiki section on submitting jobs on Cypress.

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