How can I enlarge the temperature-pressure step for exploration #733
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phyoung123
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Hello everyone, I recently use the dpgen to train a model for mgsio3 in a wide temperature and pressure zone and the NPT is adopted during exploration step. i.e. T is from 0 K and up to 25000 K and P is from -20GPa and up to 500GPa. Conventionally, the T step is nearly 130K and one iteration step contains about 5 temperature points and the P step is not well demonstrated in the official cases. If I set the temperature step like this and the pressure step is set to 10GPa and one iteration step contains 5 pressure points, this will be a big project and time consuming.
I have also wanted to prepare short AIMD data under different pressures and put them into the initial data set, and then increase the pressure step size to 50GPa to shorten the time consumption, but it doesn't seem to work. So do you have any suggestion to increase the stride of this pressure to shorten the total training time? Thank you very much.
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