/tag/mpi

  • A Short MPI Tutorial

    Tutorials and books on MPI A helpful online tutorial is available from the Lawrence Livermore National Laboratory. The following books can be found in UVA libraries: Parallel Programming with MPI by Peter Pacheco. Using MPI : Portable Parallel Programming With the Message-Passing Interface by William Gropp, Ewing Lusk, and Anthony Skjellum. Using MPI-2: Advanced Features of the Message- Passing Interface by William Gropp, Ewing Lusk, and Rajeev Thakur. MPI: The Complete Reference : The MPI Core by Marc Snir, Steve Otto, Steven Huss-Lederman, David Walker, and Jack Dongarra. MPI: The Complete Reference : The MPI-2 Extensions by William Gropp, Steven Huss-Lederman, Andrew Lumsdaine, Ewing Lusk, Bill Nitzberg, and Marc Snir.
  • Building and Running MPI Code

    Building an MPI Code All implementations provide wrappers around the underlying compilers that simplify compilation. As it is very important to use the headers that correspond to a given library, users are urged to make use of the wrappers whenever possible. For OpenMPI and MVAPICH2 these are: mpicc (C) mpicxx (C++) mpif90 (Fortran free or fixed format) For Intel MPI these use gcc/g++/gfortran by default, which is generally not recommended; to use the Intel compilers the corresponding wrappers are: mpiicc mpiicpc mpiifort Most MPI programs are distributed for Linux with a Makefile or a means to create a Makefile, such as configure or cmake.
  • 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. Available Versions To find the available versions and learn how to load them, run: module spider totalview The output of the command shows the available TotalView module versions. For detailed information about a particular TotalView module, including how to load the module, run the module spider command with the module’s full version label.
  • Gaussian on Rivanna

    Description Gaussian is a suite of electronic-structure codes. Software Category: chem For detailed information, visit the Gaussian website. Available Versions The current installation of Gaussian incorporates the most popular packages. 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 ModuleVersion Module Load Command gaussiang16 module load gaussian/g16 gaussiangrads16 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 ModuleVersion Module Load Command gromacs5.
  • IMSL on Rivanna

    Description 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. Some of the Fortran 90 implementation of IMSL routines let users take advantage of parallel computing through the library’s underlying use of the Message Passing Interface (MPI) libraries if their environment supports it (e.
  • 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).