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[BUG] DPLR cannot run in PLUGIN mode #1627

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ChunyiZh opened this issue Apr 12, 2022 · 4 comments · Fixed by #1637
Closed

[BUG] DPLR cannot run in PLUGIN mode #1627

ChunyiZh opened this issue Apr 12, 2022 · 4 comments · Fixed by #1637
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bug reproduced This bug has been reproduced by developers

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@ChunyiZh
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Bug summary

After the fix of the issue #1567 (#1567), kspace style 'pppm/dplr' can be recognized now. As shown in the log file of lammps "Loading plugin: kspace pppm/dplr v2.0 by Han Wang".

However, the DPLR simulation crashed after step 0 "ERROR: Non-numeric pressure - simulation unstable (src/fix_nh.cpp:1069)". The same simulation can run successfully with build-in mode LAMMPS. I think the plugin mode may has some bug for DPLR.

DeePMD-kit Version

2.1.0

TensorFlow Version

2.8.0

How did you download the software?

Built from source

Input Files, Running Commands, Error Log, etc.

Please find all the files attached.
test1.zip

Steps to Reproduce

Run job.sh file.

Further Information, Files, and Links

No response
@ChunyiZh ChunyiZh added the bug label Apr 12, 2022
@amcadmus
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@njzjz Could you please take a look?

@njzjz
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njzjz commented Apr 12, 2022

I failed to reproduce the error.

log 
   Step         Volume          Temp          PotEng         KinEng         TotEng         Press     
         0   116652.63      333.82991     -1899097.6      524.97387     -1898572.6     -1726.8304    
         1   116652.59      333.1781      -1899253.2      523.94885     -1898729.2     -429.91549    
         2   116652.52      332.8939      -1899252.7      523.50193     -1898729.2     -747.11954    
         3   116652.4       333.00884     -1899252.9      523.68268     -1898729.2     -985.74377    
         4   116652.24      333.38861     -1899253.5      524.27989     -1898729.2     -1072.4351    
         5   116652.01      333.85291     -1899254.3      525.01005     -1898729.3     -1023.7279    
         6   116651.73      334.23067     -1899254.9      525.60411     -1898729.3     -811.04943    
         7   116651.41      334.37484     -1899255.1      525.83082     -1898729.3     -501.86796    
         8   116651.06      334.2502      -1899254.9      525.63482     -1898729.2      8.8919222    
         9   116650.7       333.92426     -1899254.4      525.12225     -1898729.2      497.31713    
        10   116650.38      333.52272     -1899253.7      524.49081     -1898729.2      1046.4859    
        11   116650.11      333.22013     -1899253.2      524.01496     -1898729.2      1545.1506    
        12   116649.93      333.18664     -1899253.2      523.96229     -1898729.2      1930.6122    
        13   116649.85      333.48406     -1899253.6      524.43        -1898729.2      2148.5353    
        14   116649.89      333.9549      -1899254.4      525.17043     -1898729.2      2205.3647    
        15   116650.05      334.29775     -1899255        525.70959     -1898729.3      2158.37      
        16   116650.33      334.30167     -1899255        525.71576     -1898729.3      1913.2115    
        17   116650.71      333.96386     -1899254.4      525.18453     -1898729.3      1534.8356    
        18   116651.18      333.40412     -1899253.5      524.30429     -1898729.2      1080.4053    
        19   116651.71      332.74697     -1899252.5      523.27088     -1898729.2      590.2516     
        20   116652.27      332.08324     -1899251.5      522.22711     -1898729.2      98.596983    
        21   116652.83      331.51704     -1899250.6      521.33671     -1898729.2     -354.23803    
        22   116653.37      331.21982     -1899250.1      520.8693      -1898729.2     -754.64481    
        23   116653.88      331.3629      -1899250.3      521.09431     -1898729.2     -1027.1368    
        24   116654.33      331.99439     -1899251.3      522.08738     -1898729.2     -1111.7787    
        25   116654.71      332.95314     -1899252.8      523.59509     -1898729.2     -1080.6493    
        26   116655.04      333.89575     -1899254.4      525.07742     -1898729.3     -874.32266    
        27   116655.32      334.50627     -1899255.3      526.03751     -1898729.3     -544.80653    
        28   116655.57      334.66754     -1899255.6      526.29112     -1898729.3     -93.982212    
        29   116655.81      334.53953     -1899255.4      526.08981     -1898729.3      417.91326    
        30   116656.08      334.46063     -1899255.2      525.96574     -1898729.2      927.76309    
        31   116656.4       334.72735     -1899255.6      526.38518     -1898729.2      1349.8906    
        32   116656.79      335.37416     -1899256.7      527.40234     -1898729.3      1673.5062    
        33   116657.27      336.1286      -1899257.9      528.58875     -1898729.3      1833.7402    
        34   116657.86      336.6764      -1899258.8      529.45021     -1898729.3      1826.1425    
        35   116658.54      336.9004      -1899259.1      529.80247     -1898729.3      1691.433     
        36   116659.31      336.88568     -1899259.1      529.77931     -1898729.3      1425.9097    
        37   116660.17      336.73468     -1899258.9      529.54186     -1898729.3      1041.4962    
        38   116661.08      336.41182     -1899258.4      529.03414     -1898729.4      645.42475    
        39   116662.03      335.84417     -1899257.5      528.14146     -1898729.4      176.94404    
        40   116662.98      335.05205     -1899256.2      526.89579     -1898729.3     -201.81072    
        41   116663.93      334.24118     -1899254.9      525.62064     -1898729.3     -556.52372    
        42   116664.84      333.70177     -1899254.1      524.77238     -1898729.3     -781.23915    
        43   116665.71      333.58215     -1899253.9      524.58426     -1898729.4     -918.16161    
        44   116666.54      333.79493     -1899254.3      524.91887     -1898729.4     -932.15091    
        45   116667.31      334.1531      -1899254.9      525.48213     -1898729.4     -812.73421    
        46   116668.03      334.4793      -1899255.5      525.9951      -1898729.5     -576.45839    
        47   116668.73      334.65817     -1899255.8      526.27638     -1898729.5     -226.04016    
        48   116669.41      334.67114     -1899255.8      526.29679     -1898729.5      177.89133    
        49   116670.1       334.56962     -1899255.6      526.13713     -1898729.5      621.93608    
        50   116670.83      334.42043     -1899255.4      525.90252     -1898729.5      1027.7377    
        51   116671.61      334.23937     -1899255.1      525.61778     -1898729.5      1358.6612    
        52   116672.47      333.97051     -1899254.7      525.19499     -1898729.5      1603.3525    
        53   116673.41      333.60941     -1899254.1      524.62712     -1898729.5      1736.0146    
        54   116674.45      333.29313     -1899253.6      524.12975     -1898729.5      1716.2003    
        55   116675.58      333.18911     -1899253.5      523.96617     -1898729.5      1582.7014    
        56   116676.8       333.29922     -1899253.7      524.13932     -1898729.6      1337.6406    
        57   116678.1       333.4036      -1899253.9      524.30348     -1898729.6      998.38886    
        58   116679.44      333.22607     -1899253.7      524.02429     -1898729.7      615.46397    
        59   116680.83      332.69346     -1899252.9      523.18672     -1898729.7      266.54887

@njzjz
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njzjz commented Apr 12, 2022 •
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The log shows that v2.0.3 was actually used.
v2.0.3 has a bug which has been fixed by #1397.

@njzjz njzjz linked a pull request Apr 14, 2022 that will close this issue
Correct the forward communication at ik differentiation mode in pppm_dplr #1637
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njzjz commented Apr 15, 2022

Fixed by #1637.

@njzjz njzjz closed this as completed Apr 15, 2022
@njzjz njzjz added the reproduced This bug has been reproduced by developers label Apr 15, 2022
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Correct the forward communication at ik differentiation mode in pppm_dplr Yi-FanLi/deepmd-kit
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@amcadmus @njzjz @ChunyiZh