Comments (2)
Evert-Homan
commented on June 21, 2024
Hi,
I also have problems with the MMP13 example. The 'default' example runs fine but the MMP13 case stops somewhere halfway with the following error:
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -9.217 0 0
2 -9.179 0.2936 1.489
3 -9.125 0.3275 1.496
4 -9.092 0.4583 1.83
5 -8.673 0.5414 1.777
6 -8.429 0.6114 0.8811
7 -8.262 1.456 2.178
8 -6.699 3.934 9.734
9 -6.081 3.23 6.023
poses saveing time: 9084
Batch 5 running time: 34827ms
Medium
Max num_atoms: 43 Max num_torsions: 10 Max num_rigids: 6 Max num_lig_pairs: 493
Group size: 9424
Medium Batch 6 size: 428
Performing docking (random seed: 5) ... CUDA error at /home/conda/feedstock_root/build_artifacts/unidock_1711506930583/work/unidock/src/cuda/monte_carlo.cu:2854 code=700(cudaErrorIllegalAddress) "cudaDeviceSynchronize()"
An error occurred: CUDA Runtime Error.
Environment: Ubuntu 22.04 LTS
CUDA: 12.4.131
GPU: RTX3060, 12 Gb RAM
Nvidia driver: 550.67
Uni-Dock version: 1.1.1
Kind regards,
Evert
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ysyecust
commented on June 21, 2024
I'm fixing this problem recently.
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Related Issues (20)
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- OOM using ad4 scoring function
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- target_compile_features no known features for CXX compiler HOT 6
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