Welcome!
About Us:
The Center for Computational Chemistry (CCC) at Jackson State University (JSU) primarily focuses on theory, modeling, and development of new computational approaches to explore materials performance and design functional materials that improve energy technologies' efficacy, safety, and profitability. The center has expanded its Computational Ecosystem through the awarded DoD equipment grant (W911NF-21-S-0011), which in turn has enabled access to GPU-based High-Performance Computing (HPC) Workstations with Parallel Threading capabilities. The awarded grant has substantially enhanced the center's computational resources, facilitating current research activities focused on electronic structure calculations at the atomic-nanoscale and molecular dynamics simulations at multiple nanoscales.
Computational Resources:
Number of Purchased GPU-Enabled Parallel-Threading HPC Workstations: 15
Each workstation includes:
• Intel Xeon Scalable Processors with 56 Cores and 112 Threads
• 128 GB RAM
• 24 GB NVIDIA Graphic Card (For running CUDA-based extensive parallel computing that supports deep learning, linear algebra, signal processing, and parallel algorithms.)
• 2 TB SSD and 6 TB SATA drives (to store and analyze quantum and classical trajectory data)
Software installed on our systems include:
• Quantum Chemistry/Physics: GAMESS, Gaussian 16, NWChem, Orca, OpenMolcas, Quantum Espresso, Siesta, VASP, etc.
• Molecular Dynamics: GROMACS, AMBER, LAMMPS, DESMOND
• Languages: C/C++, Fortran, Python, Intel Compilers, Java
• Frameworks/Libraries: CUDA, Intel MKL, LAPACK, MPI, OpenCL, OpenMP, ScaLAPACK, NVIDIA HPC-SDK, etc.
Services:
INTERNET SECURITY/ NETWORK PROTECTION
All HPC Workstations within JSU's network infrastructure are strictly protected by a comprehensive university firewall.
NO VPN connections from external networks are permitted or authorized.
Access to these machines is limited to authorized personnel only, and must adhere to one of the following approved methods:
• On-Campus Network Access: Direct, wired connection to a managed network port within university premises.
• Approved Remote Access Solutions: Use of institutionally provisioned Virtual Desktop Infrastructure (VDI) solutions for JSU employee only, configured by the IT department.
• Physical Access: Direct, in-person access within a secure data center or lab environment (with proper authorization).
| Prof. Jerzy R. Leszczynski | Director, Center Center for Computational Chemistry |
| Dr. Pabitra N. Samanta | Senior Research Associate & System Administrator |
| Hours | Location |
|
Monday - Friday |
1400 J. R. Lynch St. |
| Name | Role | Phone | Location | |
|---|---|---|---|---|
| Prof. Jerzy R. Leszczynski |
Director, Center Center for Computational Chemistry
|
(601) 979-3980
|
jerzy@icnanotox.org
|
|
| Dr. Pabitra N. Samanta |
Senior Research Associate & System Administrator
|
(601) 979-1136
|
pabitra.samanta@icnanotox.org
|
