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.