Home
 Publications
 Projects
 Training
 Products
 About
 Team
 Contacts

/ / Parallel Computing Laboratory

Parallel Computing Laboratory 

The Laboratory of Parallel Computing activities are aimed to set up and develop the computing cluster “Zeolite”, optimized for high-performance computations in quantum physics and crystal chemistry, including:

  • procurement of computer, network, electrical and cooling equipment, execution control of orders and installation works;
  • engineering, installation, testing and diagnostics of server and network hardware, supplier interaction on warranty replacements;
  • installation, setting and update of firmware, system and additional (cluster resources management system and cluster load monitoring system) software;
  • installation, setting, compilation and optimization (if necessary) of application software (programs, libraries);
  • consulting of cluster users on computations performance, front-end and further processing of data.

    • Current configuration and equipment specifications:

  • number of computing nodes – 54;
  • number of cores available for computations x86-64 AVX/AVX2 — 1520;
  • total memory space – 15 Tbyte;
  • number of cores within a node – 24/32/64;
  • a node memory space – 256/512 Gbyte;
  • data transfer medium - FDR Infiniband 56 Gbps;
  • aggregate throughput – 12 Tbps;
  • network storage system — Ethernet 10Gbps;
  • aggregate throughput – 1,2 Tbps;
  • number of storage servers – 7;
  • total capacity of storage system – 120 Tbyte;
  • total performance of computing nodes AVX (816 cores, test HPL LINPACK) 12TFLOPS
  • total performance of computing nodes AVX2 (704 cores, test HPL LINPACK) 18TFLOPS

    • Additional equipment:

  • uninterruptible power system Eaton Powerware 9355 (2×30 kVA) – 3;
  • cooling system: precision air conditioners DeLonghi Performer DXO29 (3×29 kW);
  • auxiliary network: commutators Hewlett-Packard ProCurve 25xx (2×48 GbE).

    • System software:

  • OS Ubuntu Linux LTS 16;
  • Mellanox OFED;
  • OpenMPI 1.6.5, 1.8.8, 2.0.2, 3.1.0

    • The main used compilers and libraries:

  • gcc, g++, gfortran;
  • FFTW (Fast Fourier Transform library);
  • ATLAS (Automatically Tuned Linear Algebra Software);
  • ScaLAPACK (Scalable Linear Algebra PACKage);
  • Intel Fortran/C/C++ Composer XE;
  • Intel MKL (Math Kernel Library).

    • Application software:

  • VASP 5.x.x;
  • Wien2k;
  • Gaussian09;
  • Crystal 14;
  • Quantum Espresso;
  • Siesta;
  • DFTB+;
  • cp2k;
  • cpmd;
  • gulp.

    • Additional software:

  • SLURM (resource management system);
  • Ganglia (monitoring system).
    •