Discussions

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  dpgen: How to assign different INCAR paramaters for each first principle (vasp) calculation?

  xvcheng asked Dec 13, 2023 in Q&A · Unanswered

  

  

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  An error meet when run dpgen

  maoxinxina asked Apr 4, 2023 in Q&A · Unanswered

  

  

  

  

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  RuntimeError: find too many unsuccessfully terminated jobs. Too many FP tasks are not converged.

  goodluck-xyz asked Aug 21, 2022 in Q&A · Unanswered

  

  

  

  

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  How should I set the dataset_size in init_reaction?

  nnyyxx-bit asked Dec 5, 2023 in Q&A · Unanswered

  

  

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  dpgen init_bulk error: find no valid outcar in sys sys-0016, check if your vasp md simulation is correctly done

  sunlight905 asked Dec 12, 2023 in Q&A · Unanswered

  

  

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  dpgen-init、‘deepmd' folder

  twoslucky asked Dec 8, 2023 in Q&A · Unanswered

  

  

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  problem with init_bulk:find no valid outcar in sys sys-0064-0128, check if your vasp md simulation is correctly done

  Chendy1161 asked Jun 19, 2023 in Q&A · Unanswered

  

  

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  Problem with training data format

  Tubakabura asked Dec 11, 2023 in Q&A · Answered

  

  

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  Large temperature fluctuations during NVT simulation by lammps in model_devi

  nnyyxx-bit asked Dec 5, 2023 in Q&A · Unanswered

  

  

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  How to use machine.json to limit the total resources used

  shisan-yx asked Dec 1, 2023 in Q&A · Unanswered

  

  

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  dpgen simplify parameters

  paseri3739 started Nov 30, 2023 in General · Closed

  

  

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  When dpgen ran 02.fp, the following error: AttributeError: 'list' object has no attribute 'shape'

  hanrm94 asked Nov 24, 2023 in Q&A · Unanswered

  

  

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  How to load the multiple files by the "init_data_sys" in input.json of dpgen?

  Guancred asked Nov 23, 2023 in Q&A · Unanswered

  

  

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  Empty Simulation Box in generated conf.lmp

  paseri3739 asked Nov 22, 2023 in Q&A · Closed · Answered

  

  

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  Gaussian SCF error in DP-GEN fp process

  paseri3739 asked Nov 21, 2023 in Q&A · Closed · Answered

  

  

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  Why a new iter takes less data calculated in 02.fp from last iter?

  WJiangH asked Nov 15, 2023 in Q&A · Answered

  

  

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  why the precision of the LiSi example is very low?

  sunlight905 asked Nov 15, 2023 in Q&A · Unanswered

  

  

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  error in init_reaction: datamdbuilder is stuck.

  wontfix This will not be worked on

  caojiachun asked Oct 11, 2023 in Q&A · Unanswered

  

  

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  The following error occurs when the dpgen task is submitted on the supercomputer

  12jscvb asked Nov 11, 2023 in Q&A · Unanswered

  

  

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  An error occurred after using dpgen: unrecognized pair style 'deepmd'

  shisan-yx asked Nov 11, 2023 in Q&A · Unanswered

  

  

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  A operational issues about DPGEN

  XQrobby asked Nov 9, 2023 in Q&A · Unanswered

  

  

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  No test_err in lcurve.out for dpgen-train.

  Edinbur asked Nov 7, 2023 in Q&A · Unanswered

  

  

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  Help with the DPGEN tutorial example

  WJiangH asked Nov 5, 2023 in Q&A · Closed · Unanswered

  

  

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  There is a problem with the base group setup of fp running, thank you for your help

  question Further information is requested

  12jscvb asked Oct 31, 2023 in Q&A · Unanswered

  

  

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  When dpgen ran the first loop 02.fp, there was an error as follows. I can't solve it. Please help me, thank you

  12jscvb asked Oct 29, 2023 in Q&A · Unanswered

  

  

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