Andreas Tillack

Bug is fixed. There is still some weirdness with NUMWI=1 on CPU, GPU is fine...

@Hong-Rui @diogomart I would currently recommend not adding an empty ligand as a work-around to get covalent docking to work. The reason is that the search minimizer in this case...

@Jianzhong2020 AD-GPU by default only compiles for compute capabilities 52, 60, 61, and 70 - to compile *only* for an RTX 3080 (compute capability 86) you could compile with: `make...

@Jianzhong2020 One more thing - if you have more than one docking job I'd recommend using the `--filelist` feature and to enable multithreading by compiling with `OVERLAP=ON`. Then, you could...

@BJWiley233 Thank you for reporting. > Sorry I only get the hanging issue in https://github.com/ccsb-scripps/AutoDock-GPU/issues/186 Is what you are observing that the code hangs indefinitely? - or does it eventually...

@jrcodina96 This might be a potential driver issue as you're seeing this error: `cudaGetDeviceCount failed initialization error` Maybe this will help you: https://www.ibm.com/docs/en/cloud-paks/cp-management/1.1.0?topic=upgrade-nvidia-gpu-driver-fails-initialize

@Vardanos Which version of the code are you running? Based on what you wrote it seems like you are running the same binary on multiple very different GPUs. Please make...

@Vardanos Thank you for the update. We did run on Cuda 10.2 and 11.0 internally (and I still need to fix mentioning Cuda 8 in the README.md as we do...

@Vardanos When you have a moment, please post July 2021's lottery numbers as we're currently on version 1.4 while your version string shows v2.0 :-D Joking aside, the behavior you're...

@Vardanos Version 1.5 is out which contains a major rewrite of many aspects of the code including some changes in the area that crashed for you. While I can't conclusively...