Equipments

The KeyLAB employs a computing cluster hosted at the VNU University of Science:

Hardware characteristics

• 36 compute nodes (1296 CPU cores in total), each node equipped with:
  • 02 Intel® Xeon® E5-2697 v4 Broadwell-EP processors
    • 2 x 18 cores
    • 2.30 GHz
    • AVX 2.0 ISA extension
    • 45 MiB Cache
  • 04 compute nodes equipped with one NVIDIA K80 GPUs (two visible devices per node)
    • 4992 CUDA cores
    • 24 GiB GDDR5 memory
  • 64 (16×4) GiB DDR4 SDRAM memory (2400 MHz)
  • 512 GiB Solid State Disk

• Mellanox FDR (56 GB/s) InfiniBand internode communication with non-blocking fat tree topology (Connect-IB card)
• One storage node with 40 TB.

Software characteristics:

• CentOS 7.9 operating system
• PBS Pro (Resource manager)/MAUI (Job scheduler) batch system
• Intel OneAPI 2021.4 with Fortran, C/C++ compiler, Intel Python 3.7
• Intel Math Kernel Library
• Intel MPI (Message Passing Interface) Implementation
• Schrödinger Small Molecule Drug Design software.
• Gaussian 16 quantum chemistry software.
• Many open-source scientific computing software and libraries: GROMACS, Quantum Espresso, CP2K, FreeFem++, TensorFlow, CUDA, ….
• GNU gcc 9.3.1, gcc 11.2.1, python 3.8 through CentOS Software Collections.

Equipment from additional research projects and grants:

• One dedicated rack-mount web server for the domain name mscskeylab.hus.vnu.edu.vn.
• VASP (licensed to Dr. Nguyen Thuy Trang) software.
• Two-dimensional electrophoresis equipment.
• One small HPC of the Department of Computational Physics managed together:
  • 4 compute nodes, each has dual Xeon 5220R processors:
    • 2 x 24 cores at 2.20 GHz
    • 256 (32 x4) GiB DDR4 Samsung DIMM (2666 MHz)
    • Nvidia RTX A5000 GPU
    • Connect-IB InfiniBand connection (card pull from KeyLAB HPC).
  • 1 storage node (40TB).
  • 1 management node.