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/tag/mpi

  • Abinit on Rivanna

    Description 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. Software Category: chem For detailed information, visit the Abinit website. Available Versions The current installation of Abinit incorporates the most popular packages. To find the available versions and learn how to load them, run: module spider abinit The output of the command shows the available Abinit module versions. For detailed information about a particular Abinit module, including how to load the module, run the module spider command with the module’s full version label.
  • ANSYS on Rivanna

    Description ANSYS simulation software enables organizations to confidently predict how their products will operate in the real world. We believe that every product is a promise of something greater.
    Software Category: Local support is minimal; users should make an account at the student forum through the ANSYS website for technical support and for obtaining detailed information. Available Versions The current installation of ANSYS incorporates the most popular packages. To find the available versions and learn how to load them, run: module spider ansys The output of the command shows the available ANSYS module versions. For detailed information about a particular ANSYS module, including how to load the module, run the module spider command with the module’s full version label.

  • Code Debugging on Rivanna

    TotalView TotalView is a full-featured, source-level, graphical debugger for applications written in C, C++, Fortran (77 and 90/95/2003), assembler, and mixed source/assembler codes. It is a multiprocess, multithread debugger that supports multiple parallel programming paradigms including MP and OpenMP. The University has a near-site license (256 tokens) for Totalview on all versions of Linux. Visit the TotalView website for detailed documentation. Getting started with TotalView. Your code must be compiled appropriately to use Totalview. For most Unix compilers, the debug flag -g must be added to the compilation options, just as it would be for other debuggers such as gdb.
  • Gaussian on Rivanna

    Description Gaussian is a suite of electronic-structure codes. Software Category: chem For detailed information, visit the Gaussian website. Available Versions To find the available versions and learn how to load them, run: module spider gaussian The output of the command shows the available Gaussian module versions. For detailed information about a particular Gaussian module, including how to load the module, run the module spider command with the module’s full version label. For example: module spider gaussian/g16 function getToolchain(parent) { return parent } Module Version Module Load Command gaussian g16 module load gaussian/g16 gaussian grads16 module load gaussian/grads16 GaussView The GaussView graphical interface is available on Rivanna.
  • GROMACS on Rivanna

    Description GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. Software Category: chem For detailed information, visit the GROMACS website. Available Versions To find the available versions and learn how to load them, run: module spider gromacs The output of the command shows the available GROMACS module versions. For detailed information about a particular GROMACS module, including how to load the module, run the module spider command with the module’s full version label. For example: module spider gromacs/5.1.2 function getToolchain(parent) { return parent } Module Version Module Load Command gromacs 5.
  • IMSL on Rivanna

    Description IMSL Libraries provide optimized mathematical and statistical algorithms that can be embedded into C, C++, .NET, Java™, and Fortran applications, including many databases. IMSL enhances application performance, reliability, portability, scalability, and maintainability as well as developer productivity. IMSL provides high-performance computing software and expertise needed to develop and execute sophisticated numerical analysis applications. These libraries free you from developing your own code by providing pre-written mathematical and statistical algorithms that you can embed into your Fortran applications. Currently we provide only the Fortran libraries. The numerical algorithms of the IMSL Fortran Library can be accessed using Fortran 77 or using Fortran 90 language constructs.
  • Message Passing Interface (MPI) on Rivanna

    Overview MPI stands for Message Passing Interface. The MPI standard is defined by the Message Passing Interface Forum. The standard defines the interface for a set of functions that can be used to pass messages between processes on the same computer or on different computers. MPI can be used to program shared memory or distributed memory computers. There is a large number of implementations of MPI from various computer vendors and academic groups. MPI is supported on the Rivanna cluster. MPI On Rivanna MPI is a standard that describes the behavior of a library. It is intended to be used with compiled languages (C/C++/Fortran).