Theoretical Chemistry and Catalysis Group --- Our Hardware

Our Hardware

Our group owns a number of different machines for performing calculations and for graphical applications. Furthermore, we have access to a several computers outside the group, owned by the Chemistry Department or by NCF.

Local Hardware

The machines we have are, for those who wonder:

several dual-cpu PC's (Intel Pentium Pro @ 200Mhz, 256Kb cache; Pentium II/III @ 450MHz, 512Kb cache; Athlon MP 1600+, 256Kb cache), all running GNU Debian/Linux,
several PC's running GNU Debian/Linux, and one on FreeBSD,
an iMac with MaxOS X.1... in need of an update,
and two SGI Power Indigo2 XZ (MIPS R8k @ 75 MHz, 2 Mb cache) as graphical workstations, which are aging.
A variety of dual AMD Athlon MP/Intel Xeon desktop/workstation machines
Several projects run by people in/associated with our group have a PC Cluster.

The Linux PC Clusters:

As an addition to the already available hardware, we have built a Beowulf-like Linux PC cluster. This cluster is made up of 17 ordinary PC's (AMD Athlon @ 1000 Mhz & 256 MB each), each running the Debian GNU/Linux operating system, thereby providing a very cost-effective number cruncher. This machine will mainly be used for the research of Dynamic Monte Carlo simulations of large-scale systems, and for running parallel applications. The main users are Chrétien Hermse and Tonek Jansen.
More information about PC clusters can be found here. Furthermore, you can find a very nice web page of the PC cluster of the molecular simulations group at the University of Amsterdam here.

Recently, the STW project of Bouke Bunnik has aquired a 18 node & 1 master (dual AMD Athlon 1800 MP with 2GB, ie. 36 CPU in total) Beowulf PC Cluster built by TTec/Transtec. Bouke Bunnik will be the main user of the machine, which is called Homer. In 2004 it has been upgraded with a second set of 36 dual Opteron nodes, part of which has been paid for by NWO for the project of Ojwang, the other part still from Bouke's project.

External resources:

To replace the aging Unite system that the University owned together with Twente University, wich was hosted at SARA the TU/e decided to go for a more distributed model, with each department owning a (set of) PC cluster(s) as suits their needs and resources best. With the ever increasing capacity of PC's this more flexible setup of our computing resources should have a lot of advantages over a large, massively shared supercomputer.

The Chemistry faculty chose to name their cluster after the old Unite machine: Unite.CHEM. It has 32 compute nodes with each 2 2.8GHz XEON processors, and 2GB memory (64*2.8GHz CPU/64GB total), with myrinet connecting them, plus storage cabinet.

Furthermore, for specific projects, the group can apply for has a computing budget for the national supercomputer facilities of NCF. This gives access to an Cray T3E and IBM SP-2 and to the 1024-processor SGI/Cray Origin 3800 named TERAS. More information about these machines can be found at the NCF webpages and for TERAS at the dedicated webpage.