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DeltaGroupNJUPT / Vina-GPU

A heterogeneous OpenCL implementation of AutoDock Vina
Apache License 2.0
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m.atoms.size() < MAX_NUM_OF_ATOMS' failed #25

Closed glycodynamics closed 2 years ago

glycodynamics commented 2 years ago

Hi, I am trying to dock a large glycan fragment have about 526 atoms and the program complains about m.atoms.size() < MAX_NUM_OF_ATOMS' failed.. What could be an easy workaround to this? This system works fine with AutoDock Vina. Using random seed: 1410794246

Platform: NVIDIA CUDA Device: NVIDIA RTX A5000 Search depth is set to 173 Vina-GPU: ./lib/monte_carlo.cpp:282: void monte_carlo::operator()(model&, output_container&, const precalculate&, const igrid&, const precalculate&, const igrid&, const vec&, const vec&, incrementable*, rng&) const: Assertion m.atoms.size() < MAX_NUM_OF_ATOMS' failed. Aborted (core dumped)

Thanks!

glycodynamics commented 2 years ago

I realized that it only supports ligands up to <130 atoms and 40A x 40A x 40A grid box.