Vardanos

void setup_gpu_for_docking error

6

Hello, Sometimes AutoDock-GPU exits with the following error: ``` autodock_gpu: ./host/src/performdocking.cpp:234: void setup_gpu_for_docking(GpuData&, GpuTempData&): Assertion `0' failed. ``` We are unable to reproduce the error for the same molecule even...

Running Autodock-GPU asynchronously

1

Hi, We decided to test if we get speedup for a big batch of molecules if we call the GPU asynchronously (using python asyncio by calling terminal command "concurrently"). We...