SIESTA
SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. More information can be found from here.
Compilation Guide
As a general recommendation, we suggest selecting the newest compilers available for a new project. For repeatability, you may not want to change compilers in the middle of an experiment.
Pitzer Compilers
ParaView
ParaView is an open-source, multi-platform application designed to visualize data sets of size varying from small to very large. ParaView was developed to support distributed computational models for processing large data sets and to create an open, flexible user interface.
Availability and Restrictions
Versions
ParaView is available on Owens and Pitzer Clusters. The versions currently available at OSC are:
Classroom Project Resource Guide
This document includes information on utilizing OSC resources in your classroom effectively.
Request a Classroom Project
Classroom projects will not be billed under the Ohio academic fee structure; all fees will be fully discounted at the time of billing.
New User Resource Guide
Getting Started at OSC
This guide was created for new users of OSC.
It explains how to use OSC from the very beginning of the process, from creating an account right up to using resources at OSC.
OSC account setup
The first step is to make sure that one has an OSC account.
Turbomole
TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry algorithms. It is focused on efficiency, notably using the resolution of the identity (RI) approximation.
GLPK
GLPK (GNU Linear Programming Kit) is a set of open source LP (linear programming) and MIP (mixed integer problem) routines written in ANSI C, which can be called from within C programs.
Availability and Restrictions
Versions
The following versions are available on OSC systems:
CFX
ANSYS CFX (called CFX hereafter) is a computational fluid dynamics (CFD) program for modeling fluid flow and heat transfer in a variety of applications.
Availability and Restrictions
CFX is available on the Owens Cluster. You can see the currently available versions in the table on the main Ansys page here.
Out-of-Memory (OOM) or Excessive Memory Usage
Problem description
A common problem on our systems is that a user's job causes a node out of memory or uses more than its allocated memory if the node is shared with other jobs.
If a job exhausts both the physical memory and the swap space on a node, it causes the node to crash. With a parallel job, there may be many nodes that crash. When a node crashes, the OSC staff has to manually reboot and clean up the node. If other jobs were running on the same node, the users have to be notified that their jobs failed.
Quantum Espresso
Quantum ESPRESSO (QE) is a program package for ab-initio molecular dynamics (MD) simulations and electronic structure calculations. It is based on density-functional theory, plane waves, and pseudopotentials.