Fail on screening test case mmp13 on version v1.1.x

[platinhom]

Describe the bug

CUDA runtime error on example screening test case mmp13 (both v1.1.1 and v1.1.0. It was OK in v1.0).

The last log as follow:

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()"
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Expected behavior

No response

To Reproduce

1. Install Unidock by conda (new env, both v1.1.1 / v.1.1.0)
2. github clone unidock
3. run test case mmp13 (python3 run_dock.py). (Success in def case)

Environment

• OS: Ubuntu20.04
• CUDA: 11.3/11.1 (two testing machines)
• GPU: RTX 3070 laptop (8G) / RTX 3090 (24G)
• Uni-Dock version: v.1.1.1 / v.1.1.0

Additional Context

No response

[Evert-Homan]

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

[ysyecust]

I'm fixing this problem recently.