Supercomputer Facility

The institute has a fledgling GPU (graphics processing unit) based High Performance computing (HPC) facility, consisting of an NVidia supercomputer with Tesla GPU. Shortly, we plan on a HPC facility with HP Z840 Workstation with Intel Xeon E5 2630 processor.  

This would be the basis for a centralized software facility @ PPISR with packages like Schrodinger (molecular modeling, drug design, and materials science software), Gaussian (general purpose computational chemistry software package for electronic structure calculations, Hartree-Fock method,etc.), Mathematica etc,

Hardware requirements are easily met with a HPC, even for multiple users. For example, Gaussian requires: 

  • Processor: Intel Pentium 4, AMD Athlon, and later.
  • Operating System: Microsoft Windows XP, Windows 7, Windows 8, 8.1, Windows 10, Windows Server 2012 R2.
  • Memory (RAM): 1 GB.
  • Disk: 1.7 GB (G16W storage); and 500 MB or more (scratch space)
  • Other: CD-ROM drive; Mouse.

Schrodinger lists the following minimum hardware requirements:

  • x86_64 compatible processor.
  • 4 GB memory per core.
  • 10 GB disk space for software installation; 100 GB if databases (PDB, BLAST, etc) are also installed.
  • Network card with a configured network interface.
  • 16-bit color (for Maestro)

GPU computing employs the GPU as a co-processor to accelerate the standard CPUs both for general purpose scientific as well as engineering computing. Numerically intense calculations that do not involve too many logical transfers can be offloaded from the CPU to the GPU, where the massive parallelization using 100s of (relatively small) cores, speeds up overall calculation.

Currently it is being utilized for calculation of material properties from first principles. We hope to use this for molecular dynamics for initial catalyst screening, biochemistry simulations and data analysis.