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Run PIMD with I-PI：pressure decreasing linearly with simulation steps #1123

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fire-bot opened this issue Sep 10, 2021 · 1 comment · Fixed by #1397
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Run PIMD with I-PI：pressure decreasing linearly with simulation steps #1123

fire-bot opened this issue Sep 10, 2021 · 1 comment · Fixed by #1397
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bug gitee Forwarded from Gitee reproduced This bug has been reproduced by developers

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Sent by Gitee ([email protected]). Created by fire.

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burningdays 新建了一个任务 #I49HG3 Run PIMD with I-PI：pressure...

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@njzjz njzjz added gitee Forwarded from Gitee upstream bug labels Sep 10, 2021
@njzjz njzjz mentioned this issue Dec 13, 2021
Merged
@njzjz njzjz moved this from Todo to In Progress in Bugfixes for DeePMD-kit Dec 16, 2021
@njzjz njzjz added the reproduced This bug has been reproduced by developers label Dec 19, 2021
@njzjz njzjz changed the title Gitee | deepmodeling/deepmd-kit | 新任务 #I49HG3 | Run PIMD with I-PI：pressure decreasing linearly with simulation steps Run PIMD with I-PI：pressure decreasing linearly with simulation steps Dec 23, 2021
@njzjz njzjz self-assigned this Jan 2, 2022
njzjz added a commit to njzjz/deepmd-kit that referenced this issue Jan 2, 2022
@njzjz
initialize input virial vector to zero
ddfc628 
Fix deepmodeling#1123.
@njzjz njzjz mentioned this issue Jan 2, 2022
Merged
@njzjz njzjz linked a pull request Jan 2, 2022 that will close this issue
initialize input virial vector to zero #1397
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@njzjz njzjz removed the upstream label Jan 2, 2022
wanghan-iapcm pushed a commit that referenced this issue Jan 2, 2022
@njzjz
initialize input virial vector to zero (#1397)
c5f88f3 
Fix #1123.
@Yi-FanLi
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Yi-FanLi commented Jan 2, 2022

The problem has been solved by PR #1397. The test result is
Pressure

@Yi-FanLi Yi-FanLi closed this as completed Jan 2, 2022
Repository owner moved this from In Progress to Done in Bugfixes for DeePMD-kit Jan 2, 2022
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initialize input virial vector to zero njzjz/deepmd-kit
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