Bluematter
This is BlueMatter, the molecular dynamics application which was used to exercise the BlueGene/L and BlueGene/P range of supercomputers. This code is written to the hardware interfaces on BlueGene/L and BlueGene/P, rather than to MPI; so it would require some rework to be usable on current supercomputers. Code not written by IBMers has been removed; you are recommended to visit http://fftw.org/ and http://numerical.recipes/ to find the missing code.
| Project Name | Stars | Downloads | Repos Using This | Packages Using This | Most Recent Commit | Total Releases | Latest Release | Open Issues | License | Language |
|---|---|---|---|---|---|---|---|---|---|---|
| Openmd | 68 | 6 months ago | 4 | other | C++ | |||||
| Molecular Dynamics in the Open | ||||||||||
| Minimd | 34 | 2 years ago | 7 | C++ | ||||||
| MiniMD Molecular Dynamics Mini-App | ||||||||||
| Enspara | 32 | 8 months ago | 135 | May 17, 2020 | 29 | gpl-3.0 | Python | |||
| Modeling molecular ensembles with scalable data structures and parallel computing | ||||||||||
| Q6 | 30 | 8 months ago | 6 | other | Fortran | |||||
| Q6 Repository -- EVB, FEP and LIE simulator. | ||||||||||
| Qball | 27 | 4 years ago | 15 | gpl-3.0 | C++ | |||||
| Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi. | ||||||||||
| Examinimd | 24 | 9 months ago | 7 | other | C++ | |||||
| Molecular dynamics proxy application based on Kokkos | ||||||||||
| Ls1 Mardyn | 22 | 6 months ago | 40 | other | C++ | |||||
| ls1-MarDyn is a massively parallel Molecular Dynamics (MD) code for large systems. Its main target is the simulation of thermodynamics and nanofluidics. ls1-MarDyn is designed with a focus on performance and easy extensibility. | ||||||||||
| Rxmd | 18 | a year ago | 22 | gpl-3.0 | Fortran | |||||
| RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine | ||||||||||
| Caracal | 8 | 2 months ago | Fortran | |||||||
| RPMD and rate constant calculations on black-box potential energy surfaces | ||||||||||
| Bluematter | 7 | a year ago | bsd-2-clause | JetBrains MPS | ||||||
| This is BlueMatter, the molecular dynamics application which was used to exercise the BlueGene/L and BlueGene/P range of supercomputers. This code is written to the hardware interfaces on BlueGene/L and BlueGene/P, rather than to MPI; so it would require some rework to be usable on current supercomputers. Code not written by IBMers has been removed; you are recommended to visit http://fftw.org/ and http://numerical.recipes/ to find the missing code. | ||||||||||
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