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ValueError: Minimization failed after 100 attempts. #955

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zcswnm opened this issue Jun 30, 2024 · 4 comments
Open

ValueError: Minimization failed after 100 attempts. #955

zcswnm opened this issue Jun 30, 2024 · 4 comments

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@zcswnm
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zcswnm commented Jun 30, 2024

I0630 12:32:08.821609 140165856380736 run_docker.py:258] I0630 04:32:08.821140 133109636522624 run_alphafold.py:288] Total JAX model model_4_pred_0 on my_antibody predict time (includes compilation time, see --benchmark): 48.1s
I0630 12:32:09.112607 140165856380736 run_docker.py:258] I0630 04:32:09.112085 133109636522624 run_alphafold.py:276] Running model model_5_pred_0 on my_antibody
I0630 12:32:10.133877 140165856380736 run_docker.py:258] I0630 04:32:10.133128 133109636522624 model.py:165] Running predict with shape(feat) = {'aatype': (4, 122), 'residue_index': (4, 122), 'seq_length': (4,), 'is_distillation': (4,), 'seq_mask': (4, 122), 'msa_mask': (4, 512, 122), 'msa_row_mask': (4, 512), 'random_crop_to_size_seed': (4, 2), 'atom14_atom_exists': (4, 122, 14), 'residx_atom14_to_atom37': (4, 122, 14), 'residx_atom37_to_atom14': (4, 122, 37), 'atom37_atom_exists': (4, 122, 37), 'extra_msa': (4, 1024, 122), 'extra_msa_mask': (4, 1024, 122), 'extra_msa_row_mask': (4, 1024), 'bert_mask': (4, 512, 122), 'true_msa': (4, 512, 122), 'extra_has_deletion': (4, 1024, 122), 'extra_deletion_value': (4, 1024, 122), 'msa_feat': (4, 512, 122, 49), 'target_feat': (4, 122, 22)}
I0630 12:32:57.888043 140165856380736 run_docker.py:258] I0630 04:32:57.887455 133109636522624 model.py:175] Output shape was {'distogram': {'bin_edges': (63,), 'logits': (122, 122, 64)}, 'experimentally_resolved': {'logits': (122, 37)}, 'masked_msa': {'logits': (512, 122, 23)}, 'predicted_lddt': {'logits': (122, 50)}, 'structure_module': {'final_atom_mask': (122, 37), 'final_atom_positions': (122, 37, 3)}, 'plddt': (122,), 'ranking_confidence': ()}
I0630 12:32:57.888131 140165856380736 run_docker.py:258] I0630 04:32:57.887570 133109636522624 run_alphafold.py:288] Total JAX model model_5_pred_0 on my_antibody predict time (includes compilation time, see --benchmark): 47.8s
I0630 12:32:59.009247 140165856380736 run_docker.py:258] I0630 04:32:59.008977 133109636522624 amber_minimize.py:178] alterations info: {'nonstandard_residues': [], 'removed_heterogens': set(), 'missing_residues': {}, 'missing_heavy_atoms': {}, 'missing_terminals': {<Residue 121 (SER) of chain 0>: ['OXT']}, 'Se_in_MET': [], 'removed_chains': {0: []}}
I0630 12:32:59.061411 140165856380736 run_docker.py:258] I0630 04:32:59.060884 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 1 of 100.
I0630 12:32:59.152712 140165856380736 run_docker.py:258] I0630 04:32:59.152203 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:32:59.306290 140165856380736 run_docker.py:258] I0630 04:32:59.305938 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:32:59.307225 140165856380736 run_docker.py:258] I0630 04:32:59.306909 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 2 of 100.
I0630 12:32:59.398853 140165856380736 run_docker.py:258] I0630 04:32:59.398281 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:32:59.553482 140165856380736 run_docker.py:258] I0630 04:32:59.552931 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:32:59.554854 140165856380736 run_docker.py:258] I0630 04:32:59.554430 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 3 of 100.
I0630 12:32:59.647076 140165856380736 run_docker.py:258] I0630 04:32:59.646550 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:32:59.801911 140165856380736 run_docker.py:258] I0630 04:32:59.801356 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:32:59.803255 140165856380736 run_docker.py:258] I0630 04:32:59.802931 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 4 of 100.
I0630 12:33:00.626900 140165856380736 run_docker.py:258] I0630 04:33:00.626338 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:00.783391 140165856380736 run_docker.py:258] I0630 04:33:00.782771 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:00.784864 140165856380736 run_docker.py:258] I0630 04:33:00.784483 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 5 of 100.
I0630 12:33:00.878914 140165856380736 run_docker.py:258] I0630 04:33:00.878278 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:01.034142 140165856380736 run_docker.py:258] I0630 04:33:01.033510 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:01.035675 140165856380736 run_docker.py:258] I0630 04:33:01.035180 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 6 of 100.
I0630 12:33:01.127528 140165856380736 run_docker.py:258] I0630 04:33:01.126949 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:01.284192 140165856380736 run_docker.py:258] I0630 04:33:01.283556 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:01.285357 140165856380736 run_docker.py:258] I0630 04:33:01.285058 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 7 of 100.
I0630 12:33:01.377079 140165856380736 run_docker.py:258] I0630 04:33:01.376507 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:01.532669 140165856380736 run_docker.py:258] I0630 04:33:01.532121 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:01.533706 140165856380736 run_docker.py:258] I0630 04:33:01.533267 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 8 of 100.
I0630 12:33:01.625478 140165856380736 run_docker.py:258] I0630 04:33:01.624895 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:01.781855 140165856380736 run_docker.py:258] I0630 04:33:01.781188 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:01.783256 140165856380736 run_docker.py:258] I0630 04:33:01.782602 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 9 of 100.
I0630 12:33:01.876392 140165856380736 run_docker.py:258] I0630 04:33:01.875791 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:02.031495 140165856380736 run_docker.py:258] I0630 04:33:02.030891 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:02.032497 140165856380736 run_docker.py:258] I0630 04:33:02.032057 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 10 of 100.
I0630 12:33:02.124000 140165856380736 run_docker.py:258] I0630 04:33:02.123421 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:02.280451 140165856380736 run_docker.py:258] I0630 04:33:02.279947 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:02.281279 140165856380736 run_docker.py:258] I0630 04:33:02.280932 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 11 of 100.
I0630 12:33:02.372062 140165856380736 run_docker.py:258] I0630 04:33:02.371413 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:02.527497 140165856380736 run_docker.py:258] I0630 04:33:02.526856 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:02.528245 140165856380736 run_docker.py:258] I0630 04:33:02.527851 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 12 of 100.
I0630 12:33:02.618776 140165856380736 run_docker.py:258] I0630 04:33:02.618151 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:02.773318 140165856380736 run_docker.py:258] I0630 04:33:02.772627 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:02.773875 140165856380736 run_docker.py:258] I0630 04:33:02.773437 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 13 of 100.
I0630 12:33:02.863324 140165856380736 run_docker.py:258] I0630 04:33:02.862694 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:04.403079 140165856380736 run_docker.py:258] I0630 04:33:04.401817 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:04.404426 140165856380736 run_docker.py:258] I0630 04:33:04.403784 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 14 of 100.
I0630 12:33:04.496526 140165856380736 run_docker.py:258] I0630 04:33:04.495868 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:04.648131 140165856380736 run_docker.py:258] I0630 04:33:04.647549 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:04.648512 140165856380736 run_docker.py:258] I0630 04:33:04.648259 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 15 of 100.
I0630 12:33:04.737198 140165856380736 run_docker.py:258] I0630 04:33:04.736543 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:04.888443 140165856380736 run_docker.py:258] I0630 04:33:04.887692 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:04.888692 140165856380736 run_docker.py:258] I0630 04:33:04.888430 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 16 of 100.
I0630 12:33:04.977293 140165856380736 run_docker.py:258] I0630 04:33:04.976697 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:05.133301 140165856380736 run_docker.py:258] I0630 04:33:05.132572 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:05.133794 140165856380736 run_docker.py:258] I0630 04:33:05.133417 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 17 of 100.
I0630 12:33:05.223014 140165856380736 run_docker.py:258] I0630 04:33:05.222356 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:05.377067 140165856380736 run_docker.py:258] I0630 04:33:05.376565 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:05.377328 140165856380736 run_docker.py:258] I0630 04:33:05.377096 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 18 of 100.
I0630 12:33:05.465735 140165856380736 run_docker.py:258] I0630 04:33:05.465162 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:05.619338 140165856380736 run_docker.py:258] I0630 04:33:05.618874 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:05.620059 140165856380736 run_docker.py:258] I0630 04:33:05.619789 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 19 of 100.
I0630 12:33:05.708222 140165856380736 run_docker.py:258] I0630 04:33:05.707706 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:05.863344 140165856380736 run_docker.py:258] I0630 04:33:05.862727 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:05.864081 140165856380736 run_docker.py:258] I0630 04:33:05.863630 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 20 of 100.
I0630 12:33:06.742609 140165856380736 run_docker.py:258] I0630 04:33:06.742092 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:06.896276 140165856380736 run_docker.py:258] I0630 04:33:06.895841 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:06.896701 140165856380736 run_docker.py:258] I0630 04:33:06.896488 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 21 of 100.
I0630 12:33:06.987391 140165856380736 run_docker.py:258] I0630 04:33:06.986734 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:07.143651 140165856380736 run_docker.py:258] I0630 04:33:07.143073 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:07.144317 140165856380736 run_docker.py:258] I0630 04:33:07.144083 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 22 of 100.
I0630 12:33:07.233405 140165856380736 run_docker.py:258] I0630 04:33:07.232877 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:07.388918 140165856380736 run_docker.py:258] I0630 04:33:07.388276 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:07.389374 140165856380736 run_docker.py:258] I0630 04:33:07.389020 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 23 of 100.
I0630 12:33:07.477793 140165856380736 run_docker.py:258] I0630 04:33:07.477229 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:07.634958 140165856380736 run_docker.py:258] I0630 04:33:07.634272 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:07.635119 140165856380736 run_docker.py:258] I0630 04:33:07.634882 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 24 of 100.
I0630 12:33:07.722703 140165856380736 run_docker.py:258] I0630 04:33:07.721917 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:07.877725 140165856380736 run_docker.py:258] I0630 04:33:07.877122 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:07.878275 140165856380736 run_docker.py:258] I0630 04:33:07.877899 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 25 of 100.
I0630 12:33:07.965848 140165856380736 run_docker.py:258] I0630 04:33:07.965224 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:09.501865 140165856380736 run_docker.py:258] I0630 04:33:09.500586 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:09.503146 140165856380736 run_docker.py:258] I0630 04:33:09.502184 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 26 of 100.
I0630 12:33:09.593094 140165856380736 run_docker.py:258] I0630 04:33:09.592452 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:09.749852 140165856380736 run_docker.py:258] I0630 04:33:09.749172 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:09.750274 140165856380736 run_docker.py:258] I0630 04:33:09.749869 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 27 of 100.
I0630 12:33:09.837826 140165856380736 run_docker.py:258] I0630 04:33:09.837146 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:09.993509 140165856380736 run_docker.py:258] I0630 04:33:09.993147 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:09.994118 140165856380736 run_docker.py:258] I0630 04:33:09.993818 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 28 of 100.
I0630 12:33:10.081269 140165856380736 run_docker.py:258] I0630 04:33:10.080692 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:10.237029 140165856380736 run_docker.py:258] I0630 04:33:10.236296 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:10.237178 140165856380736 run_docker.py:258] I0630 04:33:10.236927 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 29 of 100.
I0630 12:33:10.324691 140165856380736 run_docker.py:258] I0630 04:33:10.324046 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:10.515269 140165856380736 run_docker.py:258] I0630 04:33:10.514692 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:10.515648 140165856380736 run_docker.py:258] I0630 04:33:10.515222 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 30 of 100.
I0630 12:33:10.602689 140165856380736 run_docker.py:258] I0630 04:33:10.602033 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:10.761917 140165856380736 run_docker.py:258] I0630 04:33:10.761231 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:10.762842 140165856380736 run_docker.py:258] I0630 04:33:10.762274 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 31 of 100.
I0630 12:33:10.852550 140165856380736 run_docker.py:258] I0630 04:33:10.852025 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:11.011585 140165856380736 run_docker.py:258] I0630 04:33:11.011016 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:11.011858 140165856380736 run_docker.py:258] I0630 04:33:11.011663 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 32 of 100.
I0630 12:33:11.099923 140165856380736 run_docker.py:258] I0630 04:33:11.099307 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:11.259402 140165856380736 run_docker.py:258] I0630 04:33:11.258646 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:11.259658 140165856380736 run_docker.py:258] I0630 04:33:11.259330 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 33 of 100.
I0630 12:33:11.349226 140165856380736 run_docker.py:258] I0630 04:33:11.348594 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:11.507418 140165856380736 run_docker.py:258] I0630 04:33:11.506944 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:11.507793 140165856380736 run_docker.py:258] I0630 04:33:11.507447 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 34 of 100.
I0630 12:33:11.595523 140165856380736 run_docker.py:258] I0630 04:33:11.594794 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:11.755104 140165856380736 run_docker.py:258] I0630 04:33:11.754662 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:11.755617 140165856380736 run_docker.py:258] I0630 04:33:11.755355 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 35 of 100.
I0630 12:33:11.844382 140165856380736 run_docker.py:258] I0630 04:33:11.843786 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:12.003288 140165856380736 run_docker.py:258] I0630 04:33:12.002863 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:12.003747 140165856380736 run_docker.py:258] I0630 04:33:12.003443 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 36 of 100.
I0630 12:33:12.882605 140165856380736 run_docker.py:258] I0630 04:33:12.881947 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:13.041629 140165856380736 run_docker.py:258] I0630 04:33:13.041068 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:13.042462 140165856380736 run_docker.py:258] I0630 04:33:13.042010 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 37 of 100.
I0630 12:33:13.130999 140165856380736 run_docker.py:258] I0630 04:33:13.130336 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:13.290310 140165856380736 run_docker.py:258] I0630 04:33:13.289800 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:13.290976 140165856380736 run_docker.py:258] I0630 04:33:13.290539 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 38 of 100.
I0630 12:33:13.378651 140165856380736 run_docker.py:258] I0630 04:33:13.378093 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:13.539329 140165856380736 run_docker.py:258] I0630 04:33:13.538890 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:13.540220 140165856380736 run_docker.py:258] I0630 04:33:13.539562 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 39 of 100.
I0630 12:33:13.627413 140165856380736 run_docker.py:258] I0630 04:33:13.626787 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:13.788333 140165856380736 run_docker.py:258] I0630 04:33:13.787948 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:13.788710 140165856380736 run_docker.py:258] I0630 04:33:13.788518 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 40 of 100.
I0630 12:33:13.875749 140165856380736 run_docker.py:258] I0630 04:33:13.875290 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:14.037026 140165856380736 run_docker.py:258] I0630 04:33:14.036414 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:14.037406 140165856380736 run_docker.py:258] I0630 04:33:14.037076 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 41 of 100.
I0630 12:33:14.124110 140165856380736 run_docker.py:258] I0630 04:33:14.123733 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:14.287545 140165856380736 run_docker.py:258] I0630 04:33:14.287166 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:14.288222 140165856380736 run_docker.py:258] I0630 04:33:14.287776 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 42 of 100.
I0630 12:33:14.374461 140165856380736 run_docker.py:258] I0630 04:33:14.373919 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:14.538391 140165856380736 run_docker.py:258] I0630 04:33:14.537592 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:14.538732 140165856380736 run_docker.py:258] I0630 04:33:14.538254 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 43 of 100.
I0630 12:33:14.625112 140165856380736 run_docker.py:258] I0630 04:33:14.624545 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:14.789495 140165856380736 run_docker.py:258] I0630 04:33:14.789053 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:14.789852 140165856380736 run_docker.py:258] I0630 04:33:14.789657 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 44 of 100.
I0630 12:33:14.876608 140165856380736 run_docker.py:258] I0630 04:33:14.876067 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:16.340482 140165856380736 run_docker.py:258] I0630 04:33:15.036931 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:16.340620 140165856380736 run_docker.py:258] I0630 04:33:15.037551 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 45 of 100.
I0630 12:33:16.340689 140165856380736 run_docker.py:258] I0630 04:33:15.123393 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:16.340752 140165856380736 run_docker.py:258] I0630 04:33:15.285819 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:16.340811 140165856380736 run_docker.py:258] I0630 04:33:15.286358 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 46 of 100.
I0630 12:33:16.340869 140165856380736 run_docker.py:258] I0630 04:33:15.372119 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:16.340943 140165856380736 run_docker.py:258] I0630 04:33:15.534050 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:16.341017 140165856380736 run_docker.py:258] I0630 04:33:15.534672 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 47 of 100.
I0630 12:33:16.341075 140165856380736 run_docker.py:258] I0630 04:33:15.622317 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:16.341132 140165856380736 run_docker.py:258] I0630 04:33:15.786929 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:16.341190 140165856380736 run_docker.py:258] I0630 04:33:15.787549 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 48 of 100.
I0630 12:33:16.341247 140165856380736 run_docker.py:258] I0630 04:33:15.874139 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:16.341303 140165856380736 run_docker.py:258] I0630 04:33:16.038882 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:16.341361 140165856380736 run_docker.py:258] I0630 04:33:16.039502 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 49 of 100.
I0630 12:33:16.341418 140165856380736 run_docker.py:258] I0630 04:33:16.126385 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:16.341475 140165856380736 run_docker.py:258] I0630 04:33:16.292575 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:16.341531 140165856380736 run_docker.py:258] I0630 04:33:16.293267 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 50 of 100.
I0630 12:33:16.380627 140165856380736 run_docker.py:258] I0630 04:33:16.379971 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:16.563517 140165856380736 run_docker.py:258] I0630 04:33:16.563010 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:16.563852 140165856380736 run_docker.py:258] I0630 04:33:16.563554 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 51 of 100.
I0630 12:33:17.404958 140165856380736 run_docker.py:258] I0630 04:33:17.404355 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:17.602005 140165856380736 run_docker.py:258] I0630 04:33:17.601462 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:17.602769 140165856380736 run_docker.py:258] I0630 04:33:17.602343 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 52 of 100.
I0630 12:33:17.693159 140165856380736 run_docker.py:258] I0630 04:33:17.692603 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:17.943877 140165856380736 run_docker.py:258] I0630 04:33:17.943305 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:17.944391 140165856380736 run_docker.py:258] I0630 04:33:17.944084 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 53 of 100.
I0630 12:33:18.035385 140165856380736 run_docker.py:258] I0630 04:33:18.034827 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:18.428151 140165856380736 run_docker.py:258] I0630 04:33:18.427122 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:18.429005 140165856380736 run_docker.py:258] I0630 04:33:18.428560 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 54 of 100.
I0630 12:33:18.527001 140165856380736 run_docker.py:258] I0630 04:33:18.526366 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:18.772514 140165856380736 run_docker.py:258] I0630 04:33:18.771854 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:18.772774 140165856380736 run_docker.py:258] I0630 04:33:18.772447 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 55 of 100.
I0630 12:33:18.860598 140165856380736 run_docker.py:258] I0630 04:33:18.860091 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:19.107903 140165856380736 run_docker.py:258] I0630 04:33:19.107378 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:19.108310 140165856380736 run_docker.py:258] I0630 04:33:19.107994 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 56 of 100.
I0630 12:33:19.195773 140165856380736 run_docker.py:258] I0630 04:33:19.195193 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:19.395219 140165856380736 run_docker.py:258] I0630 04:33:19.394835 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:19.395541 140165856380736 run_docker.py:258] I0630 04:33:19.395300 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 57 of 100.
I0630 12:33:19.483867 140165856380736 run_docker.py:258] I0630 04:33:19.483344 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:19.688328 140165856380736 run_docker.py:258] I0630 04:33:19.687628 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:19.688477 140165856380736 run_docker.py:258] I0630 04:33:19.688208 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 58 of 100.
I0630 12:33:19.775359 140165856380736 run_docker.py:258] I0630 04:33:19.774799 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:19.981620 140165856380736 run_docker.py:258] I0630 04:33:19.981119 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:19.981911 140165856380736 run_docker.py:258] I0630 04:33:19.981733 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 59 of 100.
I0630 12:33:20.068671 140165856380736 run_docker.py:258] I0630 04:33:20.068003 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:20.272300 140165856380736 run_docker.py:258] I0630 04:33:20.271828 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:20.272835 140165856380736 run_docker.py:258] I0630 04:33:20.272380 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 60 of 100.
I0630 12:33:20.358663 140165856380736 run_docker.py:258] I0630 04:33:20.358119 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:20.574970 140165856380736 run_docker.py:258] I0630 04:33:20.574437 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:20.575258 140165856380736 run_docker.py:258] I0630 04:33:20.574914 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 61 of 100.
I0630 12:33:20.661504 140165856380736 run_docker.py:258] I0630 04:33:20.660958 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:20.915315 140165856380736 run_docker.py:258] I0630 04:33:20.914574 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:20.915434 140165856380736 run_docker.py:258] I0630 04:33:20.915021 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 62 of 100.
I0630 12:33:21.001267 140165856380736 run_docker.py:258] I0630 04:33:21.000741 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:21.236230 140165856380736 run_docker.py:258] I0630 04:33:21.235770 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:21.236506 140165856380736 run_docker.py:258] I0630 04:33:21.236230 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 63 of 100.
I0630 12:33:21.322676 140165856380736 run_docker.py:258] I0630 04:33:21.322155 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:21.558003 140165856380736 run_docker.py:258] I0630 04:33:21.557455 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:21.558273 140165856380736 run_docker.py:258] I0630 04:33:21.557971 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 64 of 100.
I0630 12:33:21.645992 140165856380736 run_docker.py:258] I0630 04:33:21.645453 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:21.864514 140165856380736 run_docker.py:258] I0630 04:33:21.864014 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:21.864740 140165856380736 run_docker.py:258] I0630 04:33:21.864498 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 65 of 100.
I0630 12:33:21.951145 140165856380736 run_docker.py:258] I0630 04:33:21.950547 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:22.156967 140165856380736 run_docker.py:258] I0630 04:33:22.156433 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:22.157410 140165856380736 run_docker.py:258] I0630 04:33:22.157149 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 66 of 100.
I0630 12:33:22.246091 140165856380736 run_docker.py:258] I0630 04:33:22.245471 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:22.453392 140165856380736 run_docker.py:258] I0630 04:33:22.452897 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:22.453684 140165856380736 run_docker.py:258] I0630 04:33:22.453441 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 67 of 100.
I0630 12:33:23.540164 140165856380736 run_docker.py:258] I0630 04:33:23.539562 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:23.742459 140165856380736 run_docker.py:258] I0630 04:33:23.742080 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:23.743283 140165856380736 run_docker.py:258] I0630 04:33:23.742780 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 68 of 100.
I0630 12:33:23.831450 140165856380736 run_docker.py:258] I0630 04:33:23.830911 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:24.033556 140165856380736 run_docker.py:258] I0630 04:33:24.033079 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:24.033882 140165856380736 run_docker.py:258] I0630 04:33:24.033611 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 69 of 100.
I0630 12:33:24.123494 140165856380736 run_docker.py:258] I0630 04:33:24.122812 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:24.329952 140165856380736 run_docker.py:258] I0630 04:33:24.329361 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:24.330283 140165856380736 run_docker.py:258] I0630 04:33:24.330014 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 70 of 100.
I0630 12:33:24.419495 140165856380736 run_docker.py:258] I0630 04:33:24.418884 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:24.623225 140165856380736 run_docker.py:258] I0630 04:33:24.622747 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:24.623542 140165856380736 run_docker.py:258] I0630 04:33:24.623354 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 71 of 100.
I0630 12:33:24.711223 140165856380736 run_docker.py:258] I0630 04:33:24.710671 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:24.922855 140165856380736 run_docker.py:258] I0630 04:33:24.922289 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:24.923271 140165856380736 run_docker.py:258] I0630 04:33:24.922855 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 72 of 100.
I0630 12:33:25.010597 140165856380736 run_docker.py:258] I0630 04:33:25.010063 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:25.214588 140165856380736 run_docker.py:258] I0630 04:33:25.214152 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:25.214897 140165856380736 run_docker.py:258] I0630 04:33:25.214725 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 73 of 100.
I0630 12:33:25.302039 140165856380736 run_docker.py:258] I0630 04:33:25.301470 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:25.508266 140165856380736 run_docker.py:258] I0630 04:33:25.507651 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:25.508747 140165856380736 run_docker.py:258] I0630 04:33:25.508301 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 74 of 100.
I0630 12:33:25.595489 140165856380736 run_docker.py:258] I0630 04:33:25.594795 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:25.800973 140165856380736 run_docker.py:258] I0630 04:33:25.800356 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:25.801096 140165856380736 run_docker.py:258] I0630 04:33:25.800813 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 75 of 100.
I0630 12:33:25.933776 140165856380736 run_docker.py:258] I0630 04:33:25.933199 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:26.178470 140165856380736 run_docker.py:258] I0630 04:33:26.177976 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:26.178870 140165856380736 run_docker.py:258] I0630 04:33:26.178549 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 76 of 100.
I0630 12:33:26.271264 140165856380736 run_docker.py:258] I0630 04:33:26.270624 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:26.493915 140165856380736 run_docker.py:258] I0630 04:33:26.493336 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:26.494331 140165856380736 run_docker.py:258] I0630 04:33:26.493954 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 77 of 100.
I0630 12:33:26.580338 140165856380736 run_docker.py:258] I0630 04:33:26.579793 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:26.788237 140165856380736 run_docker.py:258] I0630 04:33:26.787625 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:26.788497 140165856380736 run_docker.py:258] I0630 04:33:26.788245 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 78 of 100.
I0630 12:33:26.874225 140165856380736 run_docker.py:258] I0630 04:33:26.873585 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:27.082340 140165856380736 run_docker.py:258] I0630 04:33:27.081812 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:27.082561 140165856380736 run_docker.py:258] I0630 04:33:27.082271 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 79 of 100.
I0630 12:33:27.168160 140165856380736 run_docker.py:258] I0630 04:33:27.167581 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:27.376721 140165856380736 run_docker.py:258] I0630 04:33:27.376213 133109636522624 amber_minimize.py:418] Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)
I0630 12:33:27.376967 140165856380736 run_docker.py:258] I0630 04:33:27.376734 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 80 of 100.
I0630 12:33:27.462772 140165856380736 run_docker.py:258] I0630 04:33:27.462107 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:27.531257 140165856380736 run_docker.py:258] I0630 04:33:27.530839 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:27.531699 140165856380736 run_docker.py:258] I0630 04:33:27.531400 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 81 of 100.
I0630 12:33:27.616890 140165856380736 run_docker.py:258] I0630 04:33:27.616321 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:27.671317 140165856380736 run_docker.py:258] I0630 04:33:27.670797 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:27.671777 140165856380736 run_docker.py:258] I0630 04:33:27.671558 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 82 of 100.
I0630 12:33:27.758620 140165856380736 run_docker.py:258] I0630 04:33:27.758213 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:27.814028 140165856380736 run_docker.py:258] I0630 04:33:27.813527 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:27.814634 140165856380736 run_docker.py:258] I0630 04:33:27.814345 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 83 of 100.
I0630 12:33:28.683356 140165856380736 run_docker.py:258] I0630 04:33:28.682796 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.131273 140165856380736 run_docker.py:258] I0630 04:33:28.736963 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.131398 140165856380736 run_docker.py:258] I0630 04:33:28.737648 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 84 of 100.
I0630 12:33:30.131457 140165856380736 run_docker.py:258] I0630 04:33:28.824766 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.131729 140165856380736 run_docker.py:258] I0630 04:33:28.880052 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.131806 140165856380736 run_docker.py:258] I0630 04:33:28.880649 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 85 of 100.
I0630 12:33:30.131864 140165856380736 run_docker.py:258] I0630 04:33:28.970029 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.131916 140165856380736 run_docker.py:258] I0630 04:33:29.024402 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.131967 140165856380736 run_docker.py:258] I0630 04:33:29.024868 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 86 of 100.
I0630 12:33:30.132031 140165856380736 run_docker.py:258] I0630 04:33:29.113197 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.132083 140165856380736 run_docker.py:258] I0630 04:33:29.167054 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.132133 140165856380736 run_docker.py:258] I0630 04:33:29.167627 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 87 of 100.
I0630 12:33:30.132183 140165856380736 run_docker.py:258] I0630 04:33:29.255089 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.132232 140165856380736 run_docker.py:258] I0630 04:33:29.309079 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.132282 140165856380736 run_docker.py:258] I0630 04:33:29.309674 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 88 of 100.
I0630 12:33:30.132332 140165856380736 run_docker.py:258] I0630 04:33:29.396072 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.132381 140165856380736 run_docker.py:258] I0630 04:33:29.448614 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.132430 140165856380736 run_docker.py:258] I0630 04:33:29.449223 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 89 of 100.
I0630 12:33:30.132478 140165856380736 run_docker.py:258] I0630 04:33:29.535326 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.132528 140165856380736 run_docker.py:258] I0630 04:33:29.588721 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.132577 140165856380736 run_docker.py:258] I0630 04:33:29.589329 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 90 of 100.
I0630 12:33:30.132625 140165856380736 run_docker.py:258] I0630 04:33:29.675157 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.132674 140165856380736 run_docker.py:258] I0630 04:33:29.728785 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.132725 140165856380736 run_docker.py:258] I0630 04:33:29.729245 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 91 of 100.
I0630 12:33:30.132774 140165856380736 run_docker.py:258] I0630 04:33:29.815330 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.132824 140165856380736 run_docker.py:258] I0630 04:33:29.868527 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.132874 140165856380736 run_docker.py:258] I0630 04:33:29.868963 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 92 of 100.
I0630 12:33:30.132924 140165856380736 run_docker.py:258] I0630 04:33:29.954258 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.132973 140165856380736 run_docker.py:258] I0630 04:33:30.011013 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.133032 140165856380736 run_docker.py:258] I0630 04:33:30.011528 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 93 of 100.
I0630 12:33:30.133082 140165856380736 run_docker.py:258] I0630 04:33:30.096674 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.149953 140165856380736 run_docker.py:258] I0630 04:33:30.149527 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.150328 140165856380736 run_docker.py:258] I0630 04:33:30.150091 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 94 of 100.
I0630 12:33:30.235997 140165856380736 run_docker.py:258] I0630 04:33:30.235446 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.289496 140165856380736 run_docker.py:258] I0630 04:33:30.289113 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.289698 140165856380736 run_docker.py:258] I0630 04:33:30.289543 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 95 of 100.
I0630 12:33:30.376277 140165856380736 run_docker.py:258] I0630 04:33:30.375646 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.430535 140165856380736 run_docker.py:258] I0630 04:33:30.429925 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.430897 140165856380736 run_docker.py:258] I0630 04:33:30.430696 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 96 of 100.
I0630 12:33:30.518128 140165856380736 run_docker.py:258] I0630 04:33:30.517550 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.572203 140165856380736 run_docker.py:258] I0630 04:33:30.571747 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.572522 140165856380736 run_docker.py:258] I0630 04:33:30.572304 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 97 of 100.
I0630 12:33:30.658429 140165856380736 run_docker.py:258] I0630 04:33:30.657889 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.711863 140165856380736 run_docker.py:258] I0630 04:33:30.711441 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.712269 140165856380736 run_docker.py:258] I0630 04:33:30.711985 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 98 of 100.
I0630 12:33:30.799564 140165856380736 run_docker.py:258] I0630 04:33:30.799000 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:30.853374 140165856380736 run_docker.py:258] I0630 04:33:30.852829 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:30.853630 140165856380736 run_docker.py:258] I0630 04:33:30.853340 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 99 of 100.
I0630 12:33:31.719885 140165856380736 run_docker.py:258] I0630 04:33:31.719331 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:31.774508 140165856380736 run_docker.py:258] I0630 04:33:31.774141 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:31.774895 140165856380736 run_docker.py:258] I0630 04:33:31.774754 133109636522624 amber_minimize.py:408] Minimizing protein, attempt 100 of 100.
I0630 12:33:31.863306 140165856380736 run_docker.py:258] I0630 04:33:31.862664 133109636522624 amber_minimize.py:69] Restraining 941 / 1852 particles.
I0630 12:33:31.919448 140165856380736 run_docker.py:258] I0630 04:33:31.918951 133109636522624 amber_minimize.py:418] No compatible CUDA device is available
I0630 12:33:31.919794 140165856380736 run_docker.py:258] Traceback (most recent call last):
I0630 12:33:31.919901 140165856380736 run_docker.py:258] File "/app/alphafold/run_alphafold.py", line 570, in
I0630 12:33:31.960604 140165856380736 run_docker.py:258] app.run(main)
I0630 12:33:31.961039 140165856380736 run_docker.py:258] File "/opt/conda/lib/python3.11/site-packages/absl/app.py", line 312, in run
I0630 12:33:31.963929 140165856380736 run_docker.py:258] _run_main(main, args)
I0630 12:33:31.964291 140165856380736 run_docker.py:258] File "/opt/conda/lib/python3.11/site-packages/absl/app.py", line 258, in _run_main
I0630 12:33:31.964454 140165856380736 run_docker.py:258] sys.exit(main(argv))
I0630 12:33:31.964594 140165856380736 run_docker.py:258] ^^^^^^^^^^
I0630 12:33:31.964766 140165856380736 run_docker.py:258] File "/app/alphafold/run_alphafold.py", line 543, in main
I0630 12:33:31.964901 140165856380736 run_docker.py:258] predict_structure(
I0630 12:33:31.965281 140165856380736 run_docker.py:258] File "/app/alphafold/run_alphafold.py", line 361, in predict_structure
I0630 12:33:31.965631 140165856380736 run_docker.py:258] relaxed_pdb_str, _, violations = amber_relaxer.process(
I0630 12:33:31.965737 140165856380736 run_docker.py:258] ^^^^^^^^^^^^^^^^^^^^^^
I0630 12:33:31.965818 140165856380736 run_docker.py:258] File "/app/alphafold/alphafold/relax/relax.py", line 62, in process
I0630 12:33:31.966922 140165856380736 run_docker.py:258] out = amber_minimize.run_pipeline(
I0630 12:33:31.967203 140165856380736 run_docker.py:258] ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
I0630 12:33:31.967347 140165856380736 run_docker.py:258] File "/app/alphafold/alphafold/relax/amber_minimize.py", line 476, in run_pipeline
I0630 12:33:31.967509 140165856380736 run_docker.py:258] ret = _run_one_iteration(
I0630 12:33:31.967633 140165856380736 run_docker.py:258] ^^^^^^^^^^^^^^^^^^^
I0630 12:33:31.967745 140165856380736 run_docker.py:258] File "/app/alphafold/alphafold/relax/amber_minimize.py", line 420, in _run_one_iteration
I0630 12:33:31.967856 140165856380736 run_docker.py:258] raise ValueError(f"Minimization failed after {max_attempts} attempts.")
I0630 12:33:31.967965 140165856380736 run_docker.py:258] ValueError: Minimization failed after 100 attempts.
@zcswnm
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zcswnm commented Jun 30, 2024

ubuntu 24.04

python3 /home/zcs/alphafold-main/docker/run_docker.py --fasta_paths=my_antibody.fasta --max_template_date=2024-01-01 --model_preset=monomer --db_preset=reduced_dbs --data_dir=/home/zcs/database --output_dir=/home/zcs/pymol/alphafoldjob

@zcswnm
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zcswnm commented Jul 4, 2024

--enable_gpu_relax=false Adding this flag will prevent errors during execution, it might be an issue with Amber calling the GPU.

@taein98
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taein98 commented Jul 29, 2024 •
edited
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I had the same issue. Actually, relaxation does not require much processing power. Therefore, It would be solved by using an option --enable_gpu_relax=false without changing the environment.

@danpf
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danpf commented Aug 22, 2024

I'm not using a docker container that is exactly the same, but I'm pretty sure the issue here is that openmm changed the way their cuda version is set in Feb.

See these lines in the current Dockerfile?

RUN conda install -qy conda==24.1.2 pip python=3.11 \
    && conda install -y -c nvidia cuda=${CUDA_VERSION} \
    && conda install -y -c conda-forge openmm=8.0.0 pdbfixer \
    && conda clean --all --force-pkgs-dirs --yes

This won't be the only thing you have to do, but you need to specify the cuda version when installing openmm.

    && conda install -y -c conda-forge openmm=8.0.0 pdbfixer ncurses cuda-version==12.2.* \

we also need to install nvcc via apt-get

	&& DEBIAN_FRONTEND=noninteractive apt-get install -y cuda-nvcc-$(echo $CUDA_VERSION | cut -d'.' -f1,2 | tr '.' '-') --no-install-recommends --no-install-suggests \

I unfortunately don't have time to help more, but hopefully that will help point you in the right direction. you'll probably have to change the conda install cuda line as well, maybe remove it.

conda-forge/openmm-feedstock#127

@tuttlelm tuttlelm mentioned this issue Oct 30, 2024
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@danpf @zcswnm @taein98