AutoDock-GPU
ParallelReductionsBenchmark
AutoDock-GPU | ParallelReductionsBenchmark | |
---|---|---|
2 | 2 | |
349 | 59 | |
2.3% | - | |
6.6 | 4.6 | |
2 months ago | 5 months ago | |
C++ | C++ | |
GNU General Public License v3.0 only | - |
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AutoDock-GPU
- Is there any current way to do molecular docking in MacOS?
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Non organic ligand in AutoDock
I think you receive dumped output. I guess it will be solved by the newer versions of Autodock. Try optimized source code instead of the binary version (probably) installed by your package manager.
ParallelReductionsBenchmark
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Failing to Reach 204 GB/S DDR4 Bandwidth
For the single threaded version, they have a data hazard on the sums that could be smoothed out with a little loop unrolling and separate variables.
But in the [threaded version](https://github.com/unum-cloud/ParallelReductions/blob/fd16d9...) they have separate slots for an accumulator but it's still in a shared vector, which most likely has the issue I described.
What are some alternatives?
cuda_memtest - Fork of CUDA GPU memtest :eyeglasses:
MatX - An efficient C++17 GPU numerical computing library with Python-like syntax
FluidX3D - The fastest and most memory efficient lattice Boltzmann CFD software, running on all GPUs via OpenCL.
ispc - IntelĀ® Implicit SPMD Program Compiler
cuda-api-wrappers - Thin C++-flavored header-only wrappers for core CUDA APIs: Runtime, Driver, NVRTC, NVTX.
gpuowl - GPU Mersenne primality test.
AdaptiveCpp - Implementation of SYCL and C++ standard parallelism for CPUs and GPUs from all vendors: The independent, community-driven compiler for C++-based heterogeneous programming models. Lets applications adapt themselves to all the hardware in the system - even at runtime!
alpaka - Abstraction Library for Parallel Kernel Acceleration :llama:
eaminer - Heterogeneous Ethereum Miner with support for AMD, Intel and Nvidia GPUs using SYCL, OpenCL and CUDA backends
relion - Image-processing software for cryo-electron microscopy
amgcl - C++ library for solving large sparse linear systems with algebraic multigrid method