hpcc

High Performance Computing Cluster Facility

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The High Performance Computing Cluster (HPCC) is a centralised computing facility of the Department of Chemistry, established to support the advanced research needs of faculty members and their research students. It brings together multiple compute nodes, high-speed interconnects, and large-scale shared storage into a single coordinated system, allowing researchers to run calculations that would be impractical or impossible on an ordinary desktop workstation.

The facility supports a wide range of scientific work — from solving complex equations and running large-scale molecular and materials simulations to analysing datasets, visualising results, and building interactive models. Jobs are managed through a workload scheduler that allocates computing resources fairly among users, so that many researchers can share the cluster efficiently and run their calculations in parallel.

A variety of both licensed and open-source application software is installed and maintained on the HPCC, spanning quantum chemistry, molecular dynamics, and data visualisation. Centrally managed software modules and ready-to-use job templates make it straightforward for researchers to get started, while the underlying hardware and software environment are kept up to date and supported by the department’s HPC administration.

By pooling computational resources in this way, the HPCC enables research that depends on intensive numerical computation, accelerates the pace of scientific investigation, and provides students with valuable hands-on experience in modern computational methods.

The computing facility is funded by the Department of Science & Technology, Ministry of Science & Technology, Government of India, under its FIST (Fund for Improvement of S&T Infrastructure) Program.

Publications by HPC Cluster Users

List of Analytical, Computational, and Statistical Packages available:

SoftwareVersionResearch domain
Amber24.0Molecular dynamics — drug discovery, biomolecular simulation
GROMACS2020.7Molecular dynamics — protein folding, membrane simulations
NAMD2.14Molecular Dynamics — CHARMM force fields, membrane proteins
GaussianG16Quantum Chemistry — DFT, TD-DFT, NMR, Reaction Mechanisms
GAMESS2024.2.1Quantum Chemistry — HF, DFT, MP2, CCSD(T), TDDFT, SADPOINT
NWChem7.2.2Quantum Chemistry — SCF, DFT, TDDFT, MP2, CCSD, NMR, Geometry Optimization
ORCA5.0.4Quantum Chemistry Package
COMSOLFinite element — heat, fluid, electromagnetic modelling
MathematicaMathematical computation and symbolic algebra
Olex2Crystal structure determination and refinement
JupyterLabBrowser-Based Visualisation on duhpc

Demonstrated Performance (MD Simulation)

SoftwareBenchmark SystemHardwarens/dayvs CPU
GROMACS 2020.71AKI lysozyme 35k atomsNVIDIA V100 GPU34144×
Amber pmemd.cudaDHFR+FOL 24k atomsNVIDIA V100 GPU37048×
Amber pmemd.cudaDHFR 23k atoms (benchmark)NVIDIA V100 GPU62281×
NAMD2 2.14ApoA1 92k atomsNVIDIA V100 GPU395×

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:

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For any technical help regarding HPCC you may contact HPC Adminstrator Mr. Imran Ghani, through e-mail on ighani[at]ducc[dot]du[dot]ac[dot]in