Changes between Version 1 and Version 2 of cypress/MaterialsStudio

Timestamp:

12/14/15 13:10:37 (9 years ago)

Author:

hoang

Comment:

—

cypress/MaterialsStudio

@@ -3 +3 @@
 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:
+
+[[Image(create_files.png)]]
+
+Press "Save Files" to save the files:
+
+[[Image(save_files.png)]]
+
+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.
+
+[[Image(files_folder.png)]]
+
+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/cypress/using#SubmittingJobsonCypress|wiki section on submitting jobs on Cypress]].