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Open-source Software List

Remote Visualization Software:PBVR
A Client-Server type remote visualization software based on Particle-Based Volume Rendering (PBVR). The server program works on massively parallel environments such as the K-computer, FX10, and Linux clusters and on PCs (Win/Mac/Linux). The client program works on PCs. The server program compresses large-scale volume data into small particle data and transfers it to the client program by the socket communication via ssh tunnel. The client program renders the particle data with interactive frame rates. In addition to volume rendering visualization, iso-surface, slice surface, and multivariate visualization are possible by designing multi-dimensional transfer functions.
* The latest version is 1.10
Quadruple Precision BLAS Routines (QPBLAS)
A quadruple precision version of the Basic Linear Algebra Subroutines (BLAS). It is expected that, when a simulation that requires the K computer or very-large-scale parallel computers of the future to run at their maximum performance is conducted, the accuracy of the calculation can be significantly reduced in some cases. It is necessary to improve accuracy of calculation in this situation and quadruple precision with higher speed of basic linear calculation can be achieved by using this software.
* The latest version is 1.0
Quadruple Precision BLAS Routines for GPU (QPBLAS-GPU)
A quadruple precision version of the Basic Linear Algebra Subroutines (BLAS) on GPUs. By simply replacing the conventional BLAS routines with corresponding QPBLAS-GPU routines, quadruple precision with higher speed can be achieved. In addition, not only basic operations but also applications that support GPUs can utilize quadruple precision calculations, and users can easily conduct quadruple precision calculations on GPUs.
* The latest version is 1.0
Parallel Molecular Simulations : PIMD
This is a general software for ab initio molecular simulation, published an open source code written in MPI Fortran 90 . A variety of simulation methods is implemented, such as geometry optimization, normal mode analysis, phonon calculations, reaction path calculations (string method, path integral method), classical statistics (replica exchange), quantum statistics (path integral method) semiclassical dynamics (centroid and ring polymer molecular dynamics), nonadiabatic dynamics (mean field dynamics method, surface hopping method), free energy calculations (metadynamics, constrained molecular dynamics), etc. Each of them employs algorithms suited for massively parallel computers.
* The latest version is 2.1.0

Contact

ccse-quad(at)ml.jaea.go.jp

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