Dr. Dave Hrovat
Manager - Computer Facilities
Office: Chemistry Building 305C
Phone: (940) 565-4041
hrovat@unt.edu

The Department of Chemistry provides computer facilities for both research and teaching. For research there are high-performance computing facilities providing 269 nodes with a total of 521 cpus (1,484 cores), 3.8 TB of memory, and ~ 150 TB of disk space. In addition to the extensive hardware there is a wide selection of computational chemistry software available for research, including, AbInit, Crystal, Gamess, Guassian, Molcas, Molpro, and NWChem. The teaching facilities include the Computational Chemistry Instructional Lab (CCIL). CCIL provides resources for both undergraduate and graduate education.

A 142 node Dell cluster with a gigabit interconnect. The master node is a PowerEdge 2950 with dual, quad-core Intel Xeon/EM64T [2.66 GHz] processors, 16 Gb memory, and two 146 Gb SCSI disks (raid-1). There are 128 PowerEdge 1950 compute nodes each equipped with two, quad-core Intel Xeon/EM64T [2.66 GHz] processors, 16 Gb memory, and one 400 Gb SCSI disk. There are 8 PowerEdge R900 compute nodes each equipped with four, quad-core Intel Xeon/EM64T [2.66 GHz] processors, 128 Gb memory, and two 146 Gb SCSI disks (raid-1). In addition each R900 compute node is equipped with a Dell MD3000 external SAS storage enclosure with 15 - 300 Gb SCSI disks (raid-0) providing each node with 4Tb of scratch disk space. There are 4 PowerEdge 6850 compute nodes each equipped with four, dual-core Intel Xeon/EM64T [3.4 GHz] processors, 32 Gb memory, and two 146 Gb SCSI disks (raid-1). In addition each 6850 compute node is equipped with a Dell MD1000 external SAS storage enclosure with 15 - 300 Gb SCSI disks (raid-0) providing each node with 4Tb of scratch disk space.

A 47 node Dell cluster with a gigabit ethernet interconnect. The master node is a PowerEdge 1850 with dual Intel Xeon/EM64T [3.6 GHz] processors, 4 Gb memory, and two 146 Gb SCSI disks (raid-1). The 46 PowerEdge SC1425 compute nodes are configured with dual Intel Xeon/EM64T [3.6 GHz] processors, 4 Gb memory, and one 250 Gb SATA disk. A 26 node PSSC Labs cluster with gigabit ethernet and Myrinet high-speed interconnects. The master node has dual AMD Opteron 252 [2.6 GHz] processors, 8 Gb memory, and two 120 Gb SATA disks(raid-1). The separate 1.7 TB file server contains dual AMD Opteron 246 [2.0 GHz] processors, 4 Gb memory, two 80 Gb SATA disks (raid-1), and eight 300 Gb SATA disks (raid-5). There are 24 compute nodes each configured with dual AMD Opteron 252 [2.6 GHz] processors, 8 Gb memory, and one 300 Gb SATA disk. The main computational resource for course use and for collaborators is a 49 node Dell cluster with a gigabit ethernet interconnect. The master node is a PowerEdge 850 with a single, dual-core Intel Xeon/EM64T [3.2 GHz] processor, 1 Gb memory, and two 73 Gb SCSI disks (raid-1). The 48 compute nodes are PowerEdge 850s each equipped with a single, dual-core Intel Xeon/EM64T [3.2 GHz] processor, 1 Gb memory, and one 80 Gb SATA disk.

Computational Chemistry Instructional Laboratory (CCIL)

CCIL contains 28 small-form-factor PCs each equipped with an Intel Pentium4 processor [3.2 GHz], 2 GB of memory, a 120 GB SATA disk drive, and a DVD R/RW drive. A similarly equipped instructor's station is available with a projector for displaying the instructor's monitor to the class. Two printers (one color, one black and white) are available for printing chemistry related materials. Software for the Windows XP operating system is available (e.g. MS Office, Adobe Acrobat, Media Player, Firefox, etc…). In addition, the following chemistry- and science-related software is available: Spartan, Gaussian03W, PC Gamess, GaussView, Organic nomenclature, reaction, and spectroscopy drills, the Online Web-based Learning (OWL) system, SciFinder, Mathematica, Matlab, Maple, and molecular visualization software (i.e. Molden and RasMol). The lab is open to all undergraduate and graduate students enrolled in chemistry courses, and a laboratory assistant is available to assist users during scheduled hours.