Uni-Dock v1.1.1
Entering paired batch mode
Found 4 to be primed.
Filled 4 properties successfully.
Parameters: exh = 1024, box[0] = 25, max_eval_steps global = 60, num_modes = 9, refine_steps = 3
To do [0] batches
Batched output to test/prof_1024
Computing Vina grid ... Computing Vina grid ... Computing Vina grid ... Computing Vina grid ... done.
done.
done.
done.
Performing docking (random seed: 5) ... Performing docking (random seed: 5) ... Performing docking (random seed: 5) ... Performing docking (random seed: 5) ... Kernel running time: 1
WARNING: Could not find any conformations completely within the search space.
WARNING: Check that it is large enough for all movable atoms, including those in the flexible side chains.
WARNING: Or could not successfully parse PDBQT input file of ligand #0
WARNING: Could not find any poses. No poses were written.
Segmentation fault (core dumped)
My test environment is:
Driver Version: 525.105.17 CUDA Version: 12.0 GPU:Tesla P100-PCIE-16GB BOOST: boost_1_84_0
If you know why, can you tell me how to fix it? Thanks.
Hello when running the following command :
[
./build/unidock --paired_batch_size 10 --ligand_index ./example/paired_batch/paired_batch_config.json --size_x 25 --size_y 25 --size_z 25 --dir test/prof_1024 --exhaustiveness 1024 --max_step 60 --seed 5
]I'm encountering the following problems:
My test environment is:
Driver Version: 525.105.17 CUDA Version: 12.0 GPU:Tesla P100-PCIE-16GB BOOST: boost_1_84_0
If you know why, can you tell me how to fix it? Thanks.