SPH

SPH is a particle-based compressible-fluid-dynamics code used to model star and planet formation. It is written in FORTRAN 77 and parallelized in both OpenMP and MPI-1 with the ability to run the code in hybrid OpenMP/MPI mode as well. It is computation intensive and most of the cpu time is associated with the tree-structure (either building, revising, or walking the tree) that is used to calculate gravitational forces and find neighbouring particles.

AIMPRO2

AIMPRO2 calculates the electronic and atomic structure of crystals and molecules using Density Functional Theory. It is a MPI program written in FORTRAN 90/77 and uses the following libraries: ScaLAPACK, BLACS, LAPACK, BLAS, and FFTW. AIMPRO2 works for systems with periodic boundary conditions called supercells and finite systems called clusters. The code sets up a Hamiltonian matrix for the system and then calculates some of the eigenpairs (i.e. eigenvalues and eigenvectors) of that matrix (typically less than 20%). For this the [Sca]LAPACK routines [p]zheevx or [p]dsyevx are used. The eigenpairs are then used to setup a new matrix and new eigenpairs are calculated. This procedure is repeated until the eigenpairs converge. The code spends most of the time in the BLAS routines dsymv/dgemv or zhemv/zgemv during the calculation of the eigenpairs.

TORUS

TORUS is a Monte-Carlo radiative transfer code that calculates the temperature distribution and emitted spectra and images of interstellar gas illuminated by stars. The gas structure is stored in an adaptive grid and photon packets are sent through the grid. The code is written in FORTRAN 90/95 with MPI-1.

CASTEP

http://ccpforge.cse.rl.ac.uk/projects/castep/

CASTEP is a full-featured materials modelling code based on a first-principles quantum mechanical description of electrons and nuclei. It uses the robust methods of a plane-wave basis set and pseudopotentials.

The CASTEP code is available under a free of charge license to all UK academic research groups under the terms of an agreement between STFC, York University (for UKCP) and Accelrys Inc.

Code and Parallelism

• Runs on machines from a PC to a supercomputer
• Modern code written in modular fashion in Fortran95
• Parallel execcution using MPI
• Data distribution over plane-waves,
• k-points and bands
• CML output for interfacing to external tools such as jmol.

Capabilities

Please visit http://ccpforge.cse.rl.ac.uk/projects/castep/

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 basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). In addition to the main ABINIT code, different utility programs are provided.

ABINIT is distributed under the GNU General Public Licence.

For more information on how to run Abinit on Zen see RunningAbinit.

PEBEFEM

PEBEFEM is a parallel finite element package for solving thermal convection problems in spherical shells. It is written in FORTRAN 90 with MPI-1. It is computation intensive and spends most of its time solving the system of linear equations resulting from finite element discretization. The communication cost is moderate.

Quantum ESPRESSO

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

-- DavidAcreman - 16 Apr 2009