Chemistry Celebrates Opening of Renovated Room
In October 2011, the Department of Chemistry and Biochemistry celebrated the opening of its computational chemistry facility. The facility’s computer system was obtained through a grant from the NSF’s Chemistry Research Instrumentation and Facilities program, while renovations to the room were funded by Texas Tech.
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, CSTechG, and ScalIT.
Facility Director:
Prof. Gregory GelleneSystem Administrator:
Dr. Junkai XieAdvisory Committee:
- Prof. Bill Hase - Advisory committee chair
- Prof. James Abbott
- Prof. David Birney
- Prof. Greg Gellene
- Prof. Rajesh Khare
- Prof. Jorge Morales
- Prof. Bill Poirier
- Prof. Philip Smith
- Dr. Junkai Xie