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I am writing to ask for your guidance on how to specify the P-T condition for each set of initial structures during the model_devi stage. For example, I have two sets of initial structures corresponding to 300 K and 573 K:
During a singlemodel_devi stage, I would like to (1) run simulations at 300 K and 1 bar using the initial structures in the configs_300K folder, and (2) run simulations at 573 K and 100 bar using the initial structures in the configs_573K folder. However, I am unsure how to specify the model_devi_jobs settings to achieve this. From my understanding, the following settings cannot do so, because they would result in simulations under four P-T conditions (i.e., 300 K - 1 bar, 300 K - 100 bar, 573 K - 1 bar, and 573 K - 100 bar) for each initial structure:
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Dear DP-GEN developers,
I am writing to ask for your guidance on how to specify the P-T condition for each set of initial structures during the model_devi stage. For example, I have two sets of initial structures corresponding to 300 K and 573 K:
During a single model_devi stage, I would like to (1) run simulations at 300 K and 1 bar using the initial structures in the configs_300K folder, and (2) run simulations at 573 K and 100 bar using the initial structures in the configs_573K folder. However, I am unsure how to specify the model_devi_jobs settings to achieve this. From my understanding, the following settings cannot do so, because they would result in simulations under four P-T conditions (i.e., 300 K - 1 bar, 300 K - 100 bar, 573 K - 1 bar, and 573 K - 100 bar) for each initial structure:
Thank you very much for your time. I look forward to your guidance.
Sincerely,
Xu
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