Center for Computational Sciences - CCS

Group photoMission

Consolidate and facilitate campus-wide expertise, and train the next generation of students in the computational sciences to join the U.S. workforce.


Founded in 2000, the CCS continues to evolve actively over time. Three National Science Foundation (NSF) grants and three Department of Education (DoE) grants have been the infrastructure. CHE-1126465 ($254,796, 10/11-9/14). Professors J. D. Evanseck (PI), J. Kern, J. Fleming, and J. D. Madura. "MRI: Acquisition of Large Shared-Memory Supercomputer at Duquesne University." This MRI grant continues and builds upon CHE-0723109 ($374,067, 10/07-11/10) and CHE-0321147 ($227,500, 8/03-7/06). Together the grants have established a solid education and research infrastructure at Duquesne University, known as the Center for Computational Sciences (CCS). The continued objective is to enhance access to shared scientific instrumentation and training that integrates experimental, theoretical, and computational research in SW Pennsylvania through the CCS. The latest funding was used to acquire a SGI UV system of 216 Xeon cores (6 core/2.66 GHz) with 4 NVidia Tesla S2090-2Ms with a total of 1.152 Tb of shared memory.

Research with Real-World Applications

Our Center supports research that requires large-scale computing. Examples include:

  • Enzymatic reaction mechanism
  • Organic models of reactivity
  • Pharmaceutical drug design
  • Biophysics
  • Forensic Sciences
  • Bioinformatics


Many opportunities are offered for students, faculty and our regional partners.

  • Summer scientific writing and presentation training
  • Under-represented students and/or regional schools research experiences (NSF/REU)
  • "Discovery Summit" giving the latest advances and computational basics (NSF and Duquesne)
  • Developed six new undergraduate and two graduate classes


Since 2003, the CCS has supported the research activities of more than 25 faculty members, thirteen from LSAMP/HBCU/PUI institutions, and more than 525 post-doctoral, graduate and undergraduate students. In total, the CCS has provided the computational infrastructure for more than 15 nationally recognized and funded research programs, including NSF single investigator, NSF/REU, and NSF/S-STEM grants. Overall, interdisciplinary work over the last 13 years has resulted in 605 peer-reviewed publications, 963 national student abstracts, 54 Ph.D. dissertations, and 72 senior honors B.S. theses.


Funding from Duquesne University, the Bayer School of Natural and Environmental; Sciences, the NSF and DoE has been used to construct the CCS. A fourth NSF/MRI proposal has been submitted in 2017 to upgrade the Center further.

  • Model 3700 SGI Altix supercomputer with 64-1.3 GHz cores, 64 Gb of memory and 1 Tb of disk.
  • Model 350 SGI Altix supercomputer with 16-1.3 GHz cores, 16 Gb of memory and 1 Tb of disk.
  • Model 350 SGI Altix supercomputer with 32-1.5 GHz cores, 64 Gb of memory and 1 Tb of disk.
  • Model XE SGI Cluster supercomputer with 128-1.5 GHz Xeon processors, 256 Gb of memory and 6 Tb of disk.
  • Five Multicore linux workstations with 4 GPUs with memory ranging from 64 to 148 GB.
  • Three 24-TByte network disk subsystems with Raid-3 enabled.

Future Aspirations

The Plan of the CCS is to continue to grow and evolve. Our plan involves the following.

  • Brick and mortar money to consolidate efforts. Need a common, modern Showcase Facility to house/train students, faculty, visiting scholars and industrial scientists.
  • Equipment funds for teaching facilities and supercomputing. Need media-enhanced room linked to supercomputers.
  • Personnel expenses for computer room operator and programmer. Grow hardware and software.

For more information, contact the CCS Director, Prof. Jeffrey D. Evanseck.