Owens

GAMESS

The General Atomic and Molecular Electronic Structure System (GAMESS) is a flexible ab initio electronic structure program. Its latest version can perform general valence bond, multiconfiguration self-consistent field, Möller-Plesset, coupled-cluster, and configuration interaction calculations. Geometry optimizations, vibrational frequencies, thermodynamic properties, and solution modeling are available. It performs well on open shell and excited state systems and can model relativistic effects.

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:

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.

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