Research Areas

The HPC Lab is dedicated to advancing computational research and developing high-performance computing solutions for real-world scientific and engineering challenges. Current research areas include

Computational
Physics

Dynamics, condensed matter simulations, plasma physics

Computational
Chemistry

Excited-state dynamics, electronic structure theory, molecular modeling

Computational
Biology

Protein-ligand docking, genomics, systems biology

Machine Learning &
AI

Deep learning for materials science, predictive modeling, NLP applications

Method
Development

Optimization of parallel algorithms, hybrid quantum-classical computing, HPC scalability studies

Specifications

Processors = Dual Intel® Xeon® Gold 6326 (16 Core / 32 Thread, 2.90 GHz, 24 MB) Processor
RAM = 256 GB ECC DDR4 3200 MHz configured in a balanced Memory Configuration
HDD = 96 TB Enterprise SAS
SSD = 1.92 TB Enterprise SATA
Network = 100 Gbps high speed and low latency, Dual Gigabit LAN Ports
Management = IPMI 2.0 with virtual media over LAN and KVM over-LAN support
Expansion = 4 PCI-E 4.0 x16 (LP) & 2 PCI-E 4.0 x8 (LP)
Ports = 4 x USB 3.0 Ports & 1 x VGA
Chassis = 2U Rack mountable
Power = 1200W Redundant Power Supply with 80 Plus certified
Processors = Dual Intel® Xeon® Platinum 8358 (32 Core / 64 Thread, 2.60 GHz, 48 MB)
RAM = 512 GB ECC DDR4 3200 MHz configured in a balanced Memory with controller
SSD = 960 GB Enterprise SATA, 1920 GB Enterprise SATA for scratch data
HDD/SSD = 12 x 2.5” hot swappable
Network = 100 Gbps high speed and low latency, Dual Gigabit LAN Ports
Management = IPMI 2.0 compliant with Dedicated Port
Expansion = 1 PCI-E 4.0 x 16 (LP) & 2 PCI-E 4.0 x8 (LP) Exp. Slot
Ports = s 2 x USB 3.0 ports & 1 X VGA
Chassis = 2U Rack mountable
Power = 2200W Redundant Power Supply with 80 Plus Certified designed for 2 Nodes
Processors = Dual Intel® Xeon® Platinum 8358 (32C/64T, 2.60 GHz, 48 MB) Processor
RAM = 1024 GB ECC DDR4 3200 MHz balanced Memory mode
SSD = 960 GB Enterprise SATA , 1920 GB Enterprise SATA for scratch data
Network = 100 Gbps high speed and low latency, Dual Gigabit LAN Ports
Management = IPMI 2.0 compliant with Dedicated Port
Expansion = s 4 PCI-E 4.0 x16 (LP) & 2 PCI-E 4.0 x8 (LP) Exp. Slot
Ports = 4 x USB 3.0 Ports & 1 x VGA
Chassis = 2U Rack Mountable
Power = 1200W Redundant Power Supply with 80 Plus Certified
Processors = Dual Intel® Xeon® Platinum 8358 (32C/64T, 2.60 GHz, 48 MB) Processor
GPU = 4 x Nvidia A100 80 GB PCIe accelerator card
RAM = 512 GB ECC DDR4 3200 MHz RAM
SSD = 960 GB Enterprise SATA, 1920 GB Enterprise SATA for scratch data
Network = 100 Gbps high speed and low latency, Dual Gigabit LAN Ports
Management = IPMI 2.0 compliant with Dedicated Port
Expansion = s 4 PCI-E 4.0 x16 (double-width), 2 PCI-E 4.0 x16 (single-width) & 1 PCI-E 4.0 x8 (LP)
Ports = 2 x USB 3.0 ports & 1 x VGA
Chassis = 4U Rack Mountable
Power = 2200W Redundant Power Supply with 80 Plus Certified
  • 200 TiB usable capacity
  • Active-Active controller with 8 GB cache per controller.
  • Support for SSD, SAS, NL-SAS.
  • Connected to multiple compute nodes by 100 Gbps InfiniBand
  • Supports parallel file system deployment such as Lustre or BeeGFS
  • Ability to deliver 4 GB/s of sustained read/write throughput (1 MB block size) across the usable 200 TiB
Operating system
64-bit Open-Source Linux
Compilers / Libraries
Libraries - Open MPI, MVAPICH, Blas 1,2,3, Lapack, Scalapack Compilers - GNU Compilers
Primary communication switch

IB 2 based EDR 1U switch.

Secondary communication switch

Layer 3, 10G Ethernet Super Switch

Policies

  • Eligibility

    Open to faculty, researchers, and students engaged in computational research.

  • Account Creation

    Users must submit a request through the CATS department and provide project details

  • Job Submission

    Users must follow SLURM job scheduling guidelines to ensure fair resource distribution.

  • Data Storage & Backup
    Users are responsible for backing up important data, as scratch storage is periodically cleaned.

  • Security & Compliance

    Users must adhere to GITAM’s data security and ethical computing policies.

Softwares

  • amber-24
  • amber-24-mpi
  • anaconda3
  • anaconda3-2023
  • anaconda3-2024
  • anaconda3ai
  • anaconda3-new
  • apbs-3.0.0
  • boost-1.80.0
  • castep-24.1
  • castep-24.1-gcc
  • castep-24.1new
  • cmake-3.22.2
  • cmake-3.24.1
  • cmake-3.24.2
  • comsol62
  • cp2k
  • cuda-11.7
  • cuda-11.8
  • cuda-12.0.0
  • cuda-12.2.0
  • cudnn-11.7
  • cudnn-11.8
  • cudnn-12.0.0
  • dalton-2022.0
  • fcclasses3-3.0.3
  • fftw-3.3.10
  • fftw-3.3.10-gcc12
  • fftw-3.3.10-old
  • gaussian
  • gcc-12.2.0
  • gcc-9.5.0
  • g_mmpbsa
  • gnuplot-5.4.4
  • go-1.19.1
  • gromacs-2022.2
  • gromacs-2024
  • gsl-2.7.1
  • hdf5-1.10.5
  • hdf5-1.12.2
  • intel
  • intel-2023
  • intel_oneapi-2023
  • jasper-3.0.6
  • kim-api
  • lammps2022-gcc
  • lapack-3.10.0
  • libinit-2.7.2
  • libpng-1.6.37
  • matlab-r2022b
  • mctdh-86.6.1
  • mpich-4.0.2-gcc12
  • netcdf-c-4.9.0
  • netcdf-f-4.6.0
  • newtonx
  • newtonx-cs
  • openmpi-4.1.1
  • openmpi-4.1.4
  • openmpi-4.1.4-gcc12
  • openmpi-4.1.4-old
  • orca-5.0.3-openmpi4.1.1
  • p3107
  • pnetcdf-1.12.3
  • python-3.10.7
  • qt5-5.15.6
  • quantum-exprso-6.8.0
  • quantum-exprso-6.8.0-thermo
  • r-4.2.3
  • r-4.3.1
  • r-4.4.1
  • scalapack-2.2.0
  • siesta-4.1-b4
  • ucx-1.14.1
  • vasp-6.4
  • vasp-6.4-new
  • voro++
  • xmgrace-5.1.25
  • zlib-1.2.12

Contact

  • CATS department, 8th floor, ICT bhavan
    GITAM Deemed to be University
    Gandhi Nagar,
    Rushikonda
    Visakhapatnam - 530045
    Andhra Pradesh, India
  • 9 AM to 6 PM
    Monday to Friday
  • hpchelpdesk@gitam.edu
  • Landline - 0891-2840555
    IP Phone - 4800

Get in touch