Texas Tech University

Chemistry Computational Cluster (CCC)

 

Computational Chemistry

Technical Specifications - 1164-core Dell cluster with:

  • 10.57 (12.3) TeraFLOP actual (max) LINPACK benchmark performance.
  • 97 compute nodes, 4 I/O nodes, 1 master node, 1 MetaData node.
  • 12 cores and 48 GB RAM per compute node.
  • Two 2.66 GHz Intel Xeon X5650 64-bit hex-core processors per compute node.
  • One high-memory "fat" node (144GB RAM) for extremely memory-intensive jobs.
  • CISCO Infiniband HCAs and DDR switches to provide a low-latency, high-bandwidth fabric for communication-intensive parallel applications of the co-PI groups.
  • S2A6620 DataDirect Network Storage Array, with dual SBB storage managers.
  • 48 GbE network for administration (management fabric).
  • Intel Fortran and C/C++ optimized compilers, and standard numerical libraries.
  • Robust queuing/scheduling (Sun Grid Engine) to balance serial vs. highly parallel jobs.

Software Available:

  • Compilers:
    Intel compilers (v. 11.1) are available on all CCC cluster computer nodes and include Intel cc, Intel face and Intel Fortran. Gcc and gfortran are available as requested.
  • Parallel Programming Tools:
    Intel Linux Tool Boxes 11.0, Intel MPI 4.0, OpenMPI, MVAPICH2, MVAPICH1 and GA.
  • Molecular Dynamics:
    AMBER, LAMMPS, and NAMD.
  • Quantum Chemistry and Density Functional Theory:
    NWCHEM, MOLPRO, COLUMBUS, and CPMD.
  • Material Science:
    GROMACS and QUANTUM ESPRESSO.
  • Molecular Reaction Dynamics:
    NWCHEM-VENUS, CSDYN, PACE and ScalIT

Facility Director:

Professor Jorge A. Morales 
Phone: 806.834.3094
Office: CHEM 039

System Administrator:

Misha Ahmadian 
Phone: 806.620.1834
Office: CHEM 007

System Administrator Assistant:

Dr. Subha Pratihar  
Phone: 806.620.2816

Advisory Committee:

 

Chemistry Computational Cluster

Texas Tech Today

Chemistry Celebrates Opening of Renovated Room

Contact

Department of Chemistry & Biochemistry