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TinkerTools / tinker9

Tinker9: Next Generation of Tinker with GPU Support
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Spatial::LSTCAP #246

Open mayank-kohli opened 5 months ago

mayank-kohli commented 5 months ago

Hi I am getting following error during minimization

Terminating with uncaught exception : An internal array in Spatial requested 55350 elements, but only 52896 (48*1102) were allocated. Please incrso as to make Spatial::LSTCAP*1102 >= 55350. at /home/administrator/Documents/tinker9/src/cu/spatial.cu:703

Thank you

zhi-wang commented 5 months ago

This usually happens when a pathologically high number of atoms are included in the cutoff distance, either due to an unrealistically long cutoff distance or an unlikely high density, or both.