152 Xeon processor (288 computing cores) cluster

Description:

The Nanolab cluster provides users of the CNF the opportunity to use a wide range of modeling software tailored for nanoscale systems. The cluster consists of 152 Xeon processors (288 computing cores). In addition, a subset of the nodes are linked with Inifiniband fabric. The cluster runs Red Hat Linux Enterprise.

The CNF Cluster was made possible by donations from Intel Corp. in 2004, 2005, and 2007. In 2010, we also expanded the capability of the cluster with the additional of 20 new Xeon nodes with a large amount of RAM to handle memory intensive calculations.

Capabilities:

We have a wide range of scientific libraries available for code development including ATLAS, GSL, and FFTW. In addition, we have Intel compilers (Fortran, C/C++) and MKL math libraries available. These Intel products are designed to optimize performance on the Xeon architecture. The cluster is currently capable of running parallel programs based on the MPI message passing protocol using LAM-MPI. Please contact Derek Stewart if you are interested in getting an account on the cluster.

A up-to-date list of available simulation tools is available (here)

Information on the new job submission system for the cluster can be found (here).

Processes Available:

Software

ABINIT (www.abinit.org): Abinit is an open source first principles code based on pseudopotentials and a plane wave basis. This code can be used to model systems ranging from molecules to crystals. It provides the ability to calculate a wide range of material properties including total energy, relaxed crystal structure, phonon dispersion, and charge distribution.

PWscf (www.pwscf.org): PWscf is an ultra-soft pseudopotential electronic structure that can calculate a variety of physical properties. In addition, since this code takes advantage of ultra-soft pseudopotentials, it is also one of the fastest plane-wave codes available. Some of the properties that can be calculated include ground-state energy, atomic forces, molecular dynamics, nudged elastic band, phonon frequencies, and electron-phonon interaction coefficients for metals.

LM Suite: This all-electron first principles code, developed primarily by Mark van Schilfgaarde (ASU), describes systems using a linear muffin tin orbital approach. For closed packed systems, this leads to very efficient calculations for large systems (> 100 atoms). In addition this code has the ability to include spin-orbit coupling and noncollinear spins, making it ideal for calculations of magnetic systems. The addition of a fully non-equilibrium Green’s function branch of the code now makes it possible to study electronic transport in nanoscale devices. A GW branch of the code is also available.

CPMD (www.cpmd.org): This code can be used to perform ab-initio molecular dynamics. It provides a wide range of features include time-dependent DFT, wavefunction optimization, and path integral molecular dynamics.

MIT Photonics Bands (ab-initio.mit.edu): The program allows you to calculate the photonic band structure of periodic dielectric structures. This is ideal suited for modeling photonic crystals, wave guides, and resonant systems.
Calculations can be performed in both serial and parallel modes on the cluster.

UTQUANT: This program is a quasi-static CV simulator for one-dimensional silicon MOS structures.

PARSEC (PARSEC website): This program provides users with ability to solve the electronic structure of confined systems such as clusters, molecules, and quantum dots by using a real space approach. The current version can calculate forces and is capable of performing ab-initio molecular dynamics studies, including simulated annealing.

Applications:

The cluster provides a high performance computing environment for modeling nanoscale systems with existing codes. It is also an ideal site to test and develop new codes for nanoscale research.