I performed the ligand docking protocol with 250K sampling. I would like to use the 'select_best_unique_ligand_poses' application to find the unique binding modes. However, the run gets crashed with an MPI error: killed with signal 9. I thought this is something related to the memory, so I tried using nodes with higher memory, such as 125GB and 500GB, but still, I get the same error.
Can somebody suggest me a workaround for this?