Leonardo Solis V.

Invocations to __syncthreads() and barrier() in calcMergeEneGra{.cu/.cl}

1

Hi, By comparing the CUDA and OpenCL versions of `gpu_calc_energrad()` (**develop** branch), I found the following invocations to `__syncthreads()` do not have their `barrier()` counterparts: * https://github.com/ccsb-scripps/AutoDock-GPU/blob/develop/cuda/calcMergeEneGra.cu#L414 * https://github.com/ccsb-scripps/AutoDock-GPU/blob/develop/cuda/calcMergeEneGra.cu#L696 *...

Continuous Integration via Travis

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This PR aims to add a preliminary support of the Continuous Integration (CI) feature via Travis into AutoDock-GPU. 1. Every commit triggers a set of automatic test on different systems...

The `REPRO` option should be defined in a more consistent manner to reproduce results for different cases. An initial idea would be to define two flags that replace `REPRO`: `NO_RANDOMNESS`...

From @diogo.martins: AutoDock4.2 writes the best pose of each cluster at the end of the .dlg file. These poses can be read by PyMOL. AutoDock-GPU should also write the top...

Provide AWS AMI

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@diogomart : what do you think of this idea: Along with distributing the code via GitHub, how about providing Amazon instances (AMIs [*]) equipped with AutoDock-GPU? This could be attractive...

Caveats: 1. https://github.com/ccsb-scripps/AutoDock-GPU/issues/20#issuecomment-502113557 > It is possible that atom order in the reference ligand `-xraylfile` differs from atom order in the input ligand `-lfile`. If this is the case, and...

POCL testing on multicore CPU

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For paper completeness let us include [POCL](https://github.com/pocl/pocl) experiment results. Some preliminary info of possible evaluation platform to use: * Scroll down to [compute optimized instances C5/C4](https://aws.amazon.com/ec2/instance-types/). * Some [introduction to...

Support of pipes

2

Hi, I have started using OpenCL2.0, and was hoping to check my application with oclgrind: ```zsh Kernel compilation flags: -cl-std=CL2.0 OCLGRIND FATAL ERROR (/home/jprice/oclgrind-testing/oclgrind/src/core/WorkItem.cpp:1723) Undefined external function: __write_pipe_2 When creating...

Tutorial "07-AI-Engine-Floating-Point" requires a fix

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Hi https://github.com/Xilinx/Vitis-Tutorials/tree/2023.2/AI_Engine_Development/AIE/Feature_Tutorials/07-AI-Engine-Floating-Point#fpneg_mul and https://github.com/Xilinx/Vitis-Tutorials/tree/2023.2/AI_Engine_Development/AIE/Feature_Tutorials/07-AI-Engine-Floating-Point#fpneg_abs_mul Present the same function signature, description, and code example, which is not expected as far as I understand.