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DeltaGroupNJUPT / Vina-GPU-2.0

Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.
Apache License 2.0
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./lib/main_process_cl.cpp: error when using vina-gpu #21

Open min0210 opened 1 year ago

min0210 commented 1 year ago

Vina-GPU: ./lib/main_procedure_cl.cpp:267: void main_procedure_cl(cache&, const std::vector&, const precalculate&, parallel_mc, const vec&, const vec&, int, std::vector<boost::ptr_vector >&): Assertion `MAX_NUM_OF_ATOM_RELATION_COUNT >= ig.m_data.m_data.size()' failed.

how to solve this error and fix .cpp file?