Oakley

NWChem

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.

Availability and Restrictions

The following versions of NWChem are available on OSC clusters:

ABINIT

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis.

BMI Condo on the Owens Cluster

"Condo model" refers to an arrangment when a client leases one or more compute nodes for the shared cluster while OSC provides all infrastructure, as well as maintenance and services. BMI's Condo on the Oakley Cluster is leased by the Biomedical Informatics Institute at The Ohio State University. This condo is a temporary "bridge" condo to server the community needs until the Owens Cluster is available.

Hardware

Detailed system specifications for the Oakley condo:

  • TBD nodes

    • 12 cores per node

OSCusage

Introduction

OSCusage is command developed at OSC for use on OSC's systems.  It allows for a user to see information on their project's current RU balance, including which users and jobs incurred what charges.

Messages from qsub

We have been adding some output from qsub that should aid you in creating better job scripts. We've documented the various messages here.

NOTE

A "NOTE" message is informational; your job has been submitted, but qsub made some assumptions about your job that you may not have intended.

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