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GOMC-WSU / GOMC

GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
https://gomc-wsu.org
MIT License
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Restart flag should be removed #500

Closed GregorySchwing closed 1 year ago

GregorySchwing commented 1 year ago

Describe the bug Restart boolean flag in config file serves no purpose. It was primarily used to indicate box size information should be read from the pdb along with other variables. These other variables and box size are now passed as arguments or checkpointed. The restart flag is deceptive and will cause GOMC to ignore binary coordinate/box size data passed to it without warning.

jpotoff commented 1 year ago

The restart keyword should signify that the simulation is loading from the checkpoint file. Otherwise, how would GOMC know to load from the checkpoint?