OpenFFT is an open source parallel package for computing multi-dimensional Fast Fourier Transforms (3-D and 4-D FFTs) of both real and complex numbers of arbitrary input size. It originates from OpenMX (Open source package for Material eXplorer). OpenFFT adopts a communication-optimal domain decomposition method that is adaptive and capable of localizing data when transposing from one dimension to another for reducing the total volume of communication. It is written in C and MPI, with support for Fortran through the Fortran interface, and employs FFTW3 for computing 1-D FFTs.
An open-source multi-purpose application for simulation of fluids and continuous fields. This application can treat complex fluids including chemical reaction, turbulence, thermal condition, and combustion as well as thermal conduction of solids, stress fields, magnetohydrodynamics, and so on. It supports parallel computing, and also prepares pre- and post-processing functions. It is coded by C++ to keep high efficiency in development, debugging, and maintenance.
Open-source tools and a database for molecular simulation. Data of molecular models (interatomic potentials and force fields), result data of molecular simulation, and test tools can be downloaded freely. API (Application Programming Interface) for exchanging information between atomistic simulation codes and interatomic models is also provided.
OpenMX is a first-principles software based on the pseudo-atomic localized basis functions. It calculates electronic structure rapidly for a wide range of materials including crystals, interfaces, liquids, etc. It speedily provides molecular dynamics simulation and structural optimization of large-scale systems and also implements a hybrid parallelism. It is able to deal with non-collinear magnetism and non-equilibrium Green’s function calculations for electrical conductions.
An open-source framework for execution management of numerical simulation. By registering target simulators, information at the time of execution (parameters, date and time, hostname, version of simulators, etc.) and calculation results are saved automatically on database. Job submission and browse of job status can be performed efficiently from web browsers.
An open-source application for the phase-field simulations. This application treats many kinds of problems in materials science such as determination of phase diagrams, crystal growing, small structures accompanied by first-order transition, and so on. Its source code is open under the GPL, and is developed putting emphasis on its flexibility in the C++ language.
OCTA is an integrated simulation system for soft materials developed by the joint project of industry and academia funded by Ministry of Economy, Trade and Industry(METI), Japan. OCTA consists of four simulation engines named COGNAC(Molecular dynamics simulation), PASTA(rheology simulation), SUSHI(mean field theory), MUFFIN(continuum theory) and a simulation platform (GOURMET).
An open-source application of semi-empirical/ab-initio quantum chemical calculation that comes under an academic license. It performs various quantum chemical calculations based on Hartree-Fock theory, density functional theory, and configuration interaction theory, yielding electronic states and enabling structure optimization and molecular spectrum analysis. Molecular dynamics calculation based on the QM/MM method is also possible by using this software in combination with GROMACS.
An open-source application for first-principles calculation based on pseudo- potential and real-space basis. It performs electronic-state calculation such as band calculation of solids and structure optimization for a variety of physical systems. The method of time-dependent density functional theory (TDDFT) is implemented, which allows simulation of dynamical phenomena with real-time evolution of electronic states, such as chemical reaction and electronic response to time-dependent external fields. Comes with detailed tutorials and comprehensive manuals.
An open-source application for visualization of atoms and molecules developed for molecular dynamics. This application supports a number of input file formats for molecular configration, and can perform visualization of three-dimensional atom configration as well as creation of a animation. The main feature of this application is that various useful analysis tools can be used by intuitive control of a graphical user interface (GUI).