Software

NWChem

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.

Availability and Restrictions

The following versions of NWChem are available on OSC clusters:

ABINIT

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis.

Allinea MAP

Allinea MAP is a full scale profiler for HPC programs. We recommend to use Allinea MAP after reviewing reports from Allinea Performance Reports. It supports pthreads, OpenMP, or MPI code on CPU, GPU, or MIC based architecture.

Schrodinger

The Schrodinger molecular modeling software suite includes a number of popular programs focused on drug design and materials science but of general applicability, for example Glide, Jaguar, and MacroModel.  Maestro is the graphical user interface for the suite.  It allows the user to construct and graphically manipulate both simple and complex chemical structures, to apply molecular mechanics and dynamics techniques to evaluate the energies and geometries of mole

OpenMPI

MPI is a standard library for performing parallel processing using a distributed-memory model. The Oakley and Ruby clusters at OSC can use the OpenMPI implementation of the Message Passing Interface (MPI), which is based on MPICH.

ANSYS Mechanical

ANSYS Mechanical is a finite element analysis (FEA) tool that enables you to analyze complex product architectures and solve difficult mechanical problems. You can use ANSYS Mechanical to simulate real world behavior of components and sub-systems, and customize it to test design variations quickly and accurately.

Availability and Restrictions

ANSYS Mechanical is available on Oakley and Glenn Clusters. The versions currently available at OSC are:

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