Computational Capabilities

The Teros Linux Cluster

Teros is a high performance-computational cluster in Wright State University. It is established through a research grant from the US Army's DURIP program 2012; the PI is Prof.Elliott Brown. The cluster has 11 compute nodes, 1 head node, 12 TB of storage space, 299-core of CPU and 1,152 GB of RAM. Its network name is teros.cs.wright.edu, which can be accessed remotely with open-source SSH programs such as PuTTY or X-Window such as Xming.

Teros is housed in Russ Hall of the WSU campus and is managed by Dr. Brown's THz Sensor Laboratory. Teros provides computational power and modeling capability forthe research activitiessuch as THz ultrafast physics, spectroscopy and high frequency/photonic device developments.

Any question regarding the cluster such as software issues and user account, please address the adminstrator wzzhang@fastmail.fm.

Batch running on Teros

Currently, the queue running on Teros is controlled by Torque and maui; users can qsubtheir jobs to Teros. A good introduction about Torque, qsub can be found athttp://www.clusterresources.com/torquedocs21/index.shtml.

Examples:

In my_job.sh for COMSOL:

• #!/bin/bash
• #PBS –l nodes=1
• /opt/COMSOL43b/bin/comsol batch –inputfile user.mph–outputfile user_output.mph

where user.mph is a COMSOL model you built, and user_output.mph is the file where you want to store the simulation results.

You can write my_job.sh with vi or pico, then qsub my_job.sh. You can view your job status with qstat -a. If you want to cancel the job, use qdel job_ID, replacing job_ID with the one you obtained with qstat.

Software

COMSOL

COMSOL is a Multiphysics simulation tool. We purchase license of general physics, thermal, RF and semiconductor modules. Batch running of a COMSOL program you created can be done with: /opt/COMSOL43b/bin/comsol batch –inputfile user.mph–outputfile user_output.mph

You can also launch the COMSOL GUI in X-Window by typing: /opt/COMSOL43b/bin/comsol

Amber 12

Amber 12 is a molecular mechanics software. We purchase the academic license which includes both Amber 12 and Amber Tool13. The best introduction on how to run Amber 12 can be found at http://ambermd.org/tutorials/ .

Note on Teros: before running Amber, you must set the AMBERHOME environment variable like so: export AMBERHOME=/opt/amber12.

Gussian

Games

Quantum Espresso

An ab-initio software for simulations of electronic structure of solid state materials like semicdoncutors. Tutorials can be found at http://www.quantum-espresso.org/.

C/C++, Fortran 70, 90, Python

Users can program, compile and run their own codes.