Open min0210 opened 3 months ago
Error: mkl-service + Intel(R) MKL: MKL_THREADING_LAYER=INTEL is incompatible with libgomp.so.1 library. Try to import numpy first or set the threading layer accordingly. Set MKL_SERVICE_FORCE_INTEL to force it.
It seems to be caused by this error, which is related to Intel MKL and OpenMP library conflict. You can import numpy before any other libraries that might use OpenMP.
Traceback (most recent call last):
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/unimol/infer.py", line 117, in
File "/home/sangmin/anaconda3/envs/PLBA/lib/python3.11/site-packages/unicore/data/nested_dictionary_dataset.py", line 69, in __getitem__
return OrderedDict((k, ds[index]) for k, ds in self.defn.items())
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/sangmin/anaconda3/envs/PLBA/lib/python3.11/site-packages/unicore/data/nested_dictionary_dataset.py", line 69, in <genexpr>
return OrderedDict((k, ds[index]) for k, ds in self.defn.items())
~~^^^^^^^
File "/home/sangmin/anaconda3/envs/PLBA/lib/python3.11/site-packages/unicore/data/base_wrapper_dataset.py", line 18, in __getitem__
return self.dataset[index]
~~~~~~~~~~~~^^^^^^^
File "/home/sangmin/anaconda3/envs/PLBA/lib/python3.11/site-packages/unicore/data/append_token_dataset.py", line 21, in __getitem__
item = self.dataset[idx]
~~~~~~~~~~~~^^^^^
File "/home/sangmin/anaconda3/envs/PLBA/lib/python3.11/site-packages/unicore/data/prepend_token_dataset.py", line 22, in __getitem__
item = self.dataset[idx]
~~~~~~~~~~~~^^^^^
File "/home/sangmin/anaconda3/envs/PLBA/lib/python3.11/site-packages/unicore/data/tokenize_dataset.py", line 26, in __getitem__
raw_data = self.dataset[index]
~~~~~~~~~~~~^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/unimol/data/key_dataset.py", line 19, in __getitem__
return self.dataset[idx][self.key]
~~~~~~~~~~~~^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/unimol/data/realign_ligand_dataset.py", line 39, in __getitem__
return self.__cached_item__(index, self.epoch)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/unimol/data/realign_ligand_dataset.py", line 28, in __cached_item__
dd = self.dataset[index].copy()
~~~~~~~~~~~~^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/unimol/data/remove_hydrogen_dataset.py", line 61, in __getitem__
return self.__cached_item__(index, self.epoch)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/unimol/data/remove_hydrogen_dataset.py", line 34, in __cached_item__
dd = self.dataset[index].copy()
~~~~~~~~~~~~^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/unimol/data/cropping_dataset.py", line 67, in __getitem__
return self.__cached_item__(index, self.epoch)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/unimol/data/cropping_dataset.py", line 32, in __cached_item__
dd = self.dataset[index].copy()
~~~~~~~~~~~~^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/unimol/data/remove_hydrogen_dataset.py", line 61, in __getitem__
return self.__cached_item__(index, self.epoch)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/unimol/data/remove_hydrogen_dataset.py", line 34, in __cached_item__
dd = self.dataset[index].copy()
~~~~~~~~~~~~^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/unimol/data/tta_dataset.py", line 77, in __getitem__
return self.__cached_item__(index, self.epoch)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/unimol/data/tta_dataset.py", line 46, in __cached_item__
coordinates = np.array(self.dataset[smi_idx][self.coordinates][coord_idx])
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^
IndexError: list index out of range
Total num: 3889, Success: 3889, Failed: 0
Done!
/home/sangmin/project/classification/dataset/DUDE/comt/unidock/result/batch_data.pkl /home/sangmin/project/classification/dataset/DUDE/comt/unidock/result/batch_data.lmdb
Traceback (most recent call last):
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/interface/demo.py", line 192, in <module>
main_cli()
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/interface/demo.py", line 188, in main_cli
main(args)
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/interface/demo.py", line 53, in main
output_ligand) = clf.predict_sdf(
^^^^^^^^^^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/interface/predictor/unimol_predictor.py", line 83, in predict_sdf
output_sdf = self.postprocess(output_pkl,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/interface/predictor/unimol_predictor.py", line 66, in postprocess
mol_list, smi_list, coords_predict_list, holo_coords_list, holo_center_coords_list, prmsd_score_list = postprocessor.postprocess_data_pre(output_pkl, output_lmdb)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/interface/predictor/processor.py", line 331, in postprocess_data_pre
predict = pd.read_pickle(predict_file)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/sangmin/anaconda3/envs/PLBA/lib/python3.11/site-packages/pandas/io/pickle.py", line 185, in read_pickle
with get_handle(
^^^^^^^^^^^
File "/home/sangmin/anaconda3/envs/PLBA/lib/python3.11/site-packages/pandas/io/common.py", line 882, in get_handle
handle = open(handle, ioargs.mode)
^^^^^^^^^^^^^^^^^^^^^^^^^
FileNotFoundError: [Errno 2] No such file or directory: '/home/sangmin/project/classification/dataset/DUDE/comt/unidock/result/batch_data.pkl'
@ZhouGengmo
Hi, ZhouGengmo.
I fixed the crash issue with the feedback you gave me. But still no pkl file is created. How do I fix this.
Thanks for your response.
sh demo.sh Namespace(model_dir='checkpoint_best.pt', input_protein='../example_data/protein.pdb', input_ligand='../example_data/ligand.sdf', input_batch_file='input_batch.csv', input_docking_grid='../example_data/docking_grid.json', output_ligand_name='ligand_predict', output_ligand_dir='predict_sdf', mode='single', batch_size=4, nthreads=8, conf_size=10, cluster=True, use_current_ligand_conf=False, steric_clash_fix=True) Start preprocessing data... Number of ligands: 1 1it [00:01, 1.89s/it] Total num: 1, Success: 1, Failed: 0 Done! Error: mkl-service + Intel(R) MKL: MKL_THREADING_LAYER=INTEL is incompatible with libgomp.so.1 library. Try to import numpy first or set the threading layer accordingly. Set MKL_SERVICE_FORCE_INTEL to force it. Traceback (most recent call last): File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/interface/demo.py", line 189, in
main_cli()
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/interface/demo.py", line 185, in main_cli
main(args)
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/interface/demo.py", line 24, in main
output_ligand) = clf.predict_sdf(
^^^^^^^^^^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/interface/predictor/unimol_predictor.py", line 82, in predict_sdf
output_sdf = self.postprocess(output_pkl,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/interface/predictor/unimol_predictor.py", line 66, in postprocess
mol_list, smi_list, coords_predict_list, holo_coords_list, holo_center_coords_list, prmsd_score_list = postprocessor.postprocess_data_pre(output_pkl, output_lmdb)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/interface/predictor/processor.py", line 331, in postprocess_data_pre
predict = pd.read_pickle(predict_file)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/sangmin/anaconda3/envs/PLBA/lib/python3.11/site-packages/pandas/io/pickle.py", line 189, in read_pickle
with get_handle(
^^^^^^^^^^^
File "/home/sangmin/anaconda3/envs/PLBA/lib/python3.11/site-packages/pandas/io/common.py", line 872, in get_handle
handle = open(handle, ioargs.mode)
^^^^^^^^^^^^^^^^^^^^^^^^^
FileNotFoundError: [Errno 2] No such file or directory: '/home/sangmin/apps/docking/Uni-Mol/unimol_docking_v2/interface/predict_sdf/ligand_predict.pkl'
how to solve this problem?