Pitzer
HOWTO: Use ulimit command to set soft limits
This document shows you how to set soft limits using the ulimit command.
The ulimit command sets or reports user process resource limits. The default limits are defined and applied when a new user is added to the system. Limits are categorized as either soft or hard. With the ulimit command, you can change your soft limits for the current shell environment, up to the maximum set by the hard limits. You must have root user authority to change resource hard limits.
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:
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 you have an OSC username.
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.
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.
