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.
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.
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.
ParaView is available on Owens and Pitzer Clusters. The versions currently available at OSC are:
Classroom projects will not be billed under the Ohio academic fee structure; all fees will be fully discounted at the time of billing.
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.
The first step is to make sure that one has an OSC account.
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 (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.
The following versions are available on OSC systems:
ANSYS CFX (called CFX hereafter) is a computational fluid dynamics (CFD) program for modeling fluid flow and heat transfer in a variety of applications.
CFX is available on the Owens Cluster. You can see the currently available versions in the table on the main Ansys page here.
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 (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.