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by theideaofcoffee
4 days ago
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Like another comment has mentioned, the field doesn't really lend itself to quick iterating jobs and loops and favors the long batch processes, for several reasons. Oftentimes, a structure calculation or optimization, if run using a "cheap" (computationally-speaking, say a semi-empirical or molecular mechanical) model, those can be done in seconds or minutes, sure. But for calculations that wish to approach or approximate characteristics of a structure seen in the real world, those can takes days or sometimes weeks, depending on the level of theory. There's also the interaction between different programs, or "codes" as they're called, feeding the output of one into another program to look at different phenomena, which is ideal for a batch system, especially if you are exploring a set of related structures or functionalities. You will see a lot of similar procedures in, say, AI model training and refinement. Those depend on batch jobs as well, pretty heavily. So the batch process isn't really restricted to the weirdness of academia. My source there is actually working on the systems doing training for frontier models... (Please forgive some of my hand-waviness or vagueness, it's been nearly 20 years since I last touched a lot of this). |
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