This blog provides the detailed steps to running Materials Studio Calcualtions on a Linux server machine. This step comes after generating an input file thought Materials Studio, which was addressed in a previous blog found in How to: Create and Send a Materials Studio Input file for a Remote Job.
How to run the input files on Linux
1. In order to access the standalone Materials Studio codes, go to the following directory in the installation files of Materials Studio: 'BIOVIA/MaterialsStudio23.1/etc' as seen below.
Note: The default directory for BIOVIA Materials Studio Installation is 'opt/BIOVIA/MaterialsStudio23.1'
2. Using CASTEP as an example to run the created input files, go to directory 'BIOVIA/MaterialsStudio23.1/etc/CASTEP/bin/' and copy the 'RunCASTEP.sh' file.
3. Paste the 'RunCASTEP.sh' file into the directory of the input files, since it is important that the module script is present at the same input file directory.
Note: Each script has its own running criteria so you must determine it, from the help topic of materials Studio (Module > Module Jobs > Running Module in standalone mode)
5. Using the above command template, with Fe being the basename, run the following command on 2 cores, one thread for each process and no queue system specified:
<./RunCASTEP.sh -np 2 Fe Fe_BandStr Fe_DOS Fe_Optics>
6. Once the calculation is done (geometry optimization, band structure and optical properties) you will have a list of output files (e.g: Fe.castep, Fe.geom) to access your results.
Besma is a chemical engineering graduate with a focus on separation processes, materials, and chemical reactions. She is working currently as a senior solutions consultant, focusing on molecular modeling and simulation using Materials Studio and COSMOsuite.
