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by StableAlkyne
8 days ago
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> it appears computational chemistry is stuck in batch processing era I wouldn't call it "stuck," since it's one of the few fields where batch processing makes sense. You generally run your jobs on a supercomputer that's being shared by a few hundred other people. You need a scheduling system to allocate resources (e.g., 5 jobs requesting 10 nodes for 8 hours, 1000 jobs requesting 0.5 node for 5 minutes, etc). It's hard to tighten the workflow when the average calculation takes 2-3 hours of time. |
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