MaterialsStudio

Materials science program package

Description

NOTE

Materials Studio is a software environment for molecular modeling. It includes several modules (Check this page). CSC has a license to use any of them but their simultanous use is limited by the floating token system. For the year 2011 CSC has licensed 50 tokens.

Materials Studio can be used as a versatile visualizer, molecule, crystal, surface or amorphous system builder, input file generator (front end) for a number of modeling applications, and for the post processing of the results, and naturally to carry out the simulations themselves.

The software has client and server parts. The client runs only on a Windows PC (see below) and has the modeling interface (or environment). The server side runs the actual simulations and the most of the individual modules can be installed also on Linux or Unix platforms (see below). The Windows server is installed at the same time as the Windows client. The jobs are submitted via a Server Gateway which comes with the package.
Version 5.5.2 is available for download for academic customers, see below. Materials Studio Server components have also been installed on vuori.csc.fi (5.52), murska.csc.fi and hippu.csc.fi. At present their use is possible via the standalone mode, see below.

Local use

The only way to use Materials Studio Modeling Environment is to install it to your local Windows PC. You can download the software from Scientist's interface (double click Downloads | Software | Accelrys | Materials Studio). The individual modeling packages (e.g. CASTEP) can be run also on a Unix workstation. MS has an option to write out input files for the modeling packages, which can then be run separately on other machines.

If you are the first person to use MS in your research group please contact Atte Sillanpää and send two signed copies of Floating license agreement for academic use. Also read the end user agreement from Accelrys' page: http://accelrys.com/company/legal/user-agreements.html

Standalone use

It is possible to install the server applications also locally on a linux or unix machine. In this case you can submit and monitor jobs directly from the MS Modeling (client) program running in your local Windows computer. Alternatively, it is possible to save the input files on the client computer, manually copy them on the server machine and run them using the standalone versions of the server components.

Running in Murska and Hippu

How to run standalone jobs in Murska.

How to run standalone jobs in Vuori.

How to run standalone jobs in Hippu, see below.

The above links give examples on how to run standalone jobs in CSC's servers. See also an example how to run Array jobs in Murska. This is the recommended way if you have several simultaneous or consecutive jobs. Interactive jobs can also be run in Hippu by prepending the full path to the scripts to run each module. For DMol3, example give

nohup /v/linux26_x86_64/appl/chem/accelrys/MS/latest/etc/DMol3/bin/RunDMol3.sh input-file-name

Note: Hippu is mainly intended for interactive use, so please run all computationally intensive parallel jobs in Vuori.

Manuals

The primary manual is the built-in help of the MS package. We recommend to go through the tutorials for each module (and the modeling environment) to get started.

More information

Accelrys Home Page

Detailed info about Materials Studio

Webinar presentations and case studies with Materials Studio