Pitzer

HOWTO: Install your own Perl modules

While we provide a number of Perl modules, you may need a module we do not provide. If it is a commonly used module, or one that is particularly difficult to compile, you can contact OSC Help for assistance, but we have provided an example below showing how to build and install your own Perl modules. Note, these instructions use "bash" shell syntax; this is our default shell, but if you are using something else (csh, tcsh, etc), some of the syntax may be different.

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

Versions

NWChem is not currently available on any clusters at the OSC.

Messages from sbatch

sbatch messages

shell warning

Submitting a job without specifying the proper shell will return a warning like below:

sbatch: WARNING: Job script lacks first line beginning with #! shell. Injecting '#!/bin/bash' as first line of job script.

Errors

If an error is encountered, the job is rejected.

Not specifying a project account

It is required to specify an account for a job to run. Please use the --account=<project-code> option to do this.

Linaro MAP

Linaro MAP is a full scale profiler for HPC programs. We recommend using Linaro MAP after reviewing reports from Linaro Performance Reports. MAP supports pthreads, OpenMP, and MPI software on CPU, GPU, and MIC based architectures.

OpenMPI

MPI is a standard library for performing parallel processing using a distributed memory model. The Pitzer, Ascend, and Cardinal clusters at OSC can use the OpenMPI implementation of the Message Passing Interface (MPI).

Software Refresh

OSC timely installs new software versions on OSC systems, and periodically do coordinated software refresh (update the default versions to be more up-to-date and remove some versions that are quite out of date) on OSC systems. While we encourage everyone to use up-to-date software, the old defaults will still be available till the next software refresh, in case some users prefer to use the old defaults. The software refresh is usually made during the scheduled downtime, while we will send out notifications to all users ahead of time for any questions/suggestions/concerns.

GNU Compilers

Fortran, C and C++ compilers produced by the GNU Project. 

Availability and Restrictions

Versions

The GNU Compiler Collection (GCC) are available on all our clusters. These are the versions currently available:

Prof. Gaitonde's Dedicated Compute

Dedicated compute services at OSC (also refered to as Condo model) involves users purchasing one or more compute nodes for the shared cluster while OSC provides the infrastructure, as well as maintenance and services. Prof. Gaitonde's Condo on Pitzer cluster is owned by Prof. Datta Gaitonde from Mechanical and Aerospace Engineering Department of Ohio State University.

Hardware

Detailed system specifications:

  • 48 standard dense compute nodes

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