ADF Density-Functional Software

HPCVL offers access to the ADF computational chemistry package. This includes the Amsterdam Density Functional (ADF) code for molecular DFT, as well as the BAND solid-state software, and other components. The software runs on our main M9000 comp[ute cluster. To use this software, please type or include in your setup files the command:

use adf2012.01

Alternatively, you can type

use adf

and will be set up for the most current version. If you need to continue to use earlier versions, you can do so by typing

use adf2008.01 or
use adf2009.01 

Details about using ADF on our systems can be found in the FAQ file.

Please let us know if you encounter any problems with the new version or need assistance running ADF jobs.

System Changes after Storage Upgrades

Apart from a substantial increase in available disk space, some other alteration have been made to our systems:

  • The new default for MPI programs is now ClusterTools 8.1 instead of CT 7.1. This means that using mpirun and compiler macros such as mpif90 or mpicc will use CT8 now. If you need to stick with CT7, you need to issue a "use ct7" command to override the default. The use of CT6 with mprun and mpif90 etc. is not affected by this.
  • We have added the queues for our Enterprise M9000 cluster to the default Grid Engine queue pool, so that jobs that were submitted without additional specification will be either scheduled on the Sunfire 25K's or the Enterprise M9000 servers.

    Note, that if a specific cluster is desired (for instance, if you have compiled code specifically for the M9000 servers) it can be requested by inserting a line:

    #$ -l qname=x.q

    into the Grid Engine script, where x.q is 25k.q for the Sunfires and m9k.q is for the M9000's.

External Usage Stats

HPCVL provides resources to many researchers external to the four CFI applicant institutions. The graph below shows external usage of the CFI funded CPU cluster at the central site. The Canada Foundation for Innovation (CFI),the Ontario Innovation Trust (OIT), and the Ontario Ministry of Research and Innovation have funded the resources at that site and the usage is represented as the percent of the usage of that equipment. Currently, 40 CPUs of the 1008 CPU cores Sun Fire cluster are set aside as workup and test resources and are not included in the percent usage of the cluster.

The total number of installed CPUs in the Sun Fire cluster is 1008 with the additional CPUs being funded through the Sun Microsystems. The total disk storage capacity is 160 TB of T3 StorEdge.

External CFI Usage

Comparing MPI and OpenMP

An interesting article comparing shared and distributed-memory approaches to parallel computing can be found here.

HPCVL strikes partnership with NAG

On November 16, 2002 HPCVL announced a partnership with the Numerical Algorithms Group. Please check here for the press release.