High Performance Computing Cluster Facility
The High Performance Computing Cluster (HPCC) facility is used by the department faculty members and their research students for everything from solving complex equations and running simulations to visualizing data and creating interactive models. Various licenced and open-sourced application software are installed on HPCC. The computing facility is funded by Department of Science & Technology, Ministry of Science & Technology, Government of India under its FIST Program.
Publications by HPC Cluster Users
- Gautam Deo, Mrityunjay K. Tiwari, Probing the effect of substituents on n → π* interactions in organic nitrile–pyridine complexes: a quantum chemical study, Royal Society of Chemistry (November 2025)
- Vijay Kumar Vishvakarma, Gyanendra Kumar, Sandeep Kumar, Bhawna, and Dhanraj T. Masram, Effective Flame-Retardant Coatings for Expanded Polystyrene Foam: A Study Based on Deep Eutectic Solvent and Graphene Oxide, ACS Omega (June 3, 2025)
- Sumit Kumar, Aditi Arora, Gautam Deo, Mrityunjay K. Tiwari, Jyotirmoy Maity, Brajendra K. Singh, Microwave-assisted synthesis of base modified Furo[3,2-c]quinolone nucleosides and insights into their photophysical properties, Dyes and Pigments (September 2025, 112826)
- Aditi Arora, Sumit Kumar, Shivani Sapra, Gautam Deo, Mrityunjay K. Tiwari, Brajendra K. Singh, Sandeep Kumar, Design and synthesis of a carbohydrate-derived chemosensor for selective Ni(II) ion detection: A turn-off approach, Carbohydrate Research (2025)
- Priyanka Aggarwal, Ram Kuntal Hazra, Bharti Kapil, Shivalika Sharma, Igor Di Marco, Analytical treatment of the Yukawa screened Coulomb interaction in a plane-wave basis, Physics Open 22 (2025) 100243
- Leena Aggarwal; Sayan Karmakar; Parbati Biswas, Differentially heterogeneous hydration environment of the familial mutants of α-synuclein, J. Chem. Phys. 161, 155102 (2024)
List of Analytical, Computational, and Statistical Packages available:
| Software | Version | Research domain |
|---|---|---|
| Amber | 24.0 | Molecular dynamics — drug discovery, biomolecular simulation |
| GROMACS | 2020.7 | Molecular dynamics — protein folding, membrane simulations |
| NAMD | 2.14 | Molecular dynamics — CHARMM force fields, membrane proteins |
| Gaussian | G16 | Quantum chemistry — DFT, TD-DFT, NMR, reaction mechanisms |
| COMSOL | Finite element — heat, fluid, electromagnetic modelling | |
| Mathematica | Mathematical computation and symbolic algebra | |
| Olex2 | Crystal structure determination and refinement |
Demonstrated Performance (MD Simulation)
| Software | Benchmark System | Hardware | ns/day | vs CPU |
|---|---|---|---|---|
| GROMACS 2020.7 | 1AKI lysozyme 35k atoms | NVIDIA V100 GPU | 341 | 44× |
| Amber pmemd.cuda | DHFR+FOL 24k atoms | NVIDIA V100 GPU | 370 | 48× |
| Amber pmemd.cuda | DHFR 23k atoms (benchmark) | NVIDIA V100 GPU | 622 | 81× |
| NAMD2 2.14 | ApoA1 92k atoms | NVIDIA V100 GPU | 39 | 5× |
How to Connect Cluster
Users may login from anywhere at Delhi University LAN/WAN and public network (through DU VPN) simply by doing ssh command or can use Putty. “Windows Desktop Connection” or “MobaXterm” can be used for GUI mode access.
ssh user_name@10.58.5.101
user_name@10.58.5.101’s password:
How to Submit Job
sbatch is used to submit a job script for later execution. The script will typically contain one task or (if required) multiple srun commands to launch parallel tasks.
Sample Script:
#!/usr/bin/sh
#SBATCH –job-name=testjob
#SBATCH –nodes=1
#SBATCH –ntasks=1
#SBATCH –time=00:05:00
srun sleep 600
For any technical help you may contact Mr. Imran Ghani, Sr. System Programmer on E-mail: ighani[at]ducc[dot]du[dot]ac[dot]in