Changes between Version 1 and Version 2 of cypress/MaterialsStudio


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Timestamp:
Dec 14, 2015 1:10:37 PM (6 years ago)
Author:
hoang
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  • cypress/MaterialsStudio

    v1 v2  
    33Materials Studio is commercial, licensed software.  You must have a license to use it.
    44
     5To 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:
     6
     7[[Image(create_files.png)]]
     8
     9Press "Save Files" to save the files:
     10
     11[[Image(save_files.png)]]
     12
     13Locate 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.
     14
     15[[Image(files_folder.png)]]
     16
     17To run the job on Cypress, create a job script and submit it with the "sbatch" command.  An example job script follows:
     18
     19{{{
     20#!/bin/bash
     21#SBATCH --job-name=benzene
     22#SBATCH --time=02:00:00
     23#SBATCH --nodes=1
     24#SBATCH --ntasks-per-node=20
     25
     26cd /path/to/input/files
     27/path/to/materials/studio/etc/DMol3/bin/RunDMol3.sh  -np 20 "benzene"
     28}}}
     29
     30This 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.
     31
     32For more details about submitting jobs on Cypress, please see our [[/wiki/cypress/using#SubmittingJobsonCypress|wiki section on submitting jobs on Cypress]].