ccsb-scripps / AutoDock-GPU

AutoDock for GPUs and other accelerators
https://ccsb.scripps.edu/autodock
GNU General Public License v2.0
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Increased maximum number of runs to 8192 #233

Closed atillack closed 7 months ago

atillack commented 1 year ago

This PR increases the maximum number of runs from 1000 to 8192. Besides simply changing the MAX_NUM_OF_RUNS define, in order for Cuda not to waste GPU memory it now, like OpenCL, allocates memory based on the actual settings of the number of runs and the population size instead of their max values.

This requires a little bit of additional testing on the Cuda side.

diogomart commented 7 months ago

E50s for cuda version with 100 runs look good, approving.

79f13c7-ocl-128wi_vs_PR233-406d169-cuda-128wi-overlap

atillack commented 7 months ago

@diogomart Thank you very much! Merging.