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.
It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded
... [More] interactions, but but thanks to its speed, many groups also use it for research on non-biological systems, e.g. polymers.
Speed is one of the key features that makes GROMACS particularly attractive. Thanks to the strong emphasis on bottom-up performance tuning: hand-tuned CPU SIMD kernels are available for most CPU architectures, CUDA-and OpenCL-based GPU acceleration together with efficient multi-threading and neutral-territory domain-decomposition with MPI SPMD parallelization is supported. [Less]
Vecmathlib provides efficient, accurate, tunable, and most importantly vectorizable math functions such as sqrt, sin, or atan.
The library is implemented in C++, and intended to be called on SIMD vectors, e.g. those provided by SSE, AVX, or available in Power7 and Blue Gene architectures. The
... [More] same algorithms should also work efficiently on accelerators such as GPUs. Even without vectorization, vecmathlib's algorithms are efficient on standard CPUs. [Less]
Yeppp! is a high-performance SIMD-optimized mathematical library for C/C++, Java, .Net, and FORTRAN. Yeppp! provides high-performance SIMD-accelerated implementations of operations on vectors, e.g. vector addition, dot product, array summation and vector log/exp/sin/cos.
Vc is a free software library to ease explicit vectorization of C++ code. It has an intuitive API and provides portability between different compilers and compiler versions as well as portability between different vector instruction sets.
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