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Free open source: Orac download page: NAMD + VMD: Yes Yes Yes Yes No Yes I Yes Yes Fast, parallel MD, CUDA Proprietary, free academic use, source code Beckman Institute: NWChem: No No Yes Yes No No Yes No No High-performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM-MM methods
CUDA is a software layer that gives direct access to the GPU's virtual instruction set and parallel computational elements for the execution of compute kernels. [5] In addition to drivers and runtime kernels, the CUDA platform includes compilers, libraries and developer tools to help programmers accelerate their applications.
This is a list of proprietary source-available software, which has available source code, but is not classified as free software or open-source software. In some cases, this type of software is originally sold and released without the source code , and the source code becomes available later.
‡ Support for periodic systems (3d-crystals, 2d-slabs, 1d-rods and isolated molecules): 3d-periodic codes always allow simulating systems with lower dimensionality within a supercell. Specified here is the ability for simulating within lower periodicity.
ROCm is free, libre and open-source software (except the GPU firmware blobs [4]), and it is distributed under various licenses. ROCm initially stood for Radeon Open Compute platfor m ; however, due to Open Compute being a registered trademark, ROCm is no longer an acronym — it is simply AMD's open-source stack designed for GPU compute.
Macintosh Programmer's Workshop (MPW) is a software development environment for the Classic Mac OS operating system, written by Apple Computer. For Macintosh developers, it was one of the primary tools for building applications for System 7.x and Mac OS 8.x and 9.x.
PyTorch 2.0 was released on 15 March 2023, introducing TorchDynamo, a Python-level compiler that makes code run up to 2x faster, along with significant improvements in training and inference performance across major cloud platforms.
GCC supports FMA4 with -mfma4 since version 4.5.0 [25] and FMA3 with -mfma since version 4.7.0. Microsoft Visual C++ 2010 SP1 supports FMA4 instructions. [26] Microsoft Visual C++ 2012 supports FMA3 instructions (if the processor also supports AVX2 instruction set extension). Microsoft Visual C++ since VC 2013; PathScale supports FMA4 with ...