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[BUG] the post step of relaxation in autotest has error of the number of frames different with the number of energies #1291

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JTaozhang opened this issue Jul 25, 2023 · 2 comments
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@JTaozhang
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When I use autotest to do relaxation, I meet the error of dpdata.system.DataError: Shape of energies is (8,), but expected (10,).

I check the reason of this error, I found the dump step sets to 100, which is the same with thermo step setting. However, when we do the relaxation (three times relaxation by the command fix box/relax..), if the second relaxation starts with step 545 and end with 780, the thermo function will output the information like this,
step 545 ....
step 600 ....
step 700 ....
step 780 ....
but, the dump won't follow the same output rule, the dump function will record the structure information like this,
ITEM: TIMESTEP
545
ITEM: TIMESTEP
645
ITEM: TIMESTEP
745
ITEM: TIMESTEP
780
Therefore, this will acount to the number of frames is inconsistent with the number of energy, because the code can't find the energy of step 645 and 745.
Can you help me to check this? I think it is a bug. Thanks. the following figs is the bug happened to me.
image
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@JTaozhang JTaozhang added the bug Something isn't working label Jul 25, 2023
@njzjz njzjz added help wanted duplicate This issue or pull request already exists and removed help wanted labels Jul 25, 2023
@njzjz
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njzjz commented Jul 25, 2023

It seems to be duplicated as #1051

@njzjz
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njzjz commented Oct 16, 2023

Close as a duplicate of #1051.

@njzjz njzjz closed this as not planned Won't fix, can't repro, duplicate, stale Oct 16, 2023
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