Error with dpgen autotest post during relaxation

[Daisy315]

Hello developers, I got an error with dpgen autotest post during relaxation, in my log.lammps there are three trajectories during minimization, and when I do post relaxation.json, the dispatcher only extract the last snapshot for the last two trajectories and the size of energies could not match, the output is as follows and my dpgen version is 0.10.4.

File "/public1/home/sca1631/software/miniconda/envs/deepmd-2.1.3/bin/dpgen", line 8, in
sys.exit(main())
File "/public1/home/sca1631/software/miniconda/envs/deepmd-2.1.3/lib/python3.9/site-packages/dpgen/main.py", line 175, in main
args.func(args)
File "/public1/home/sca1631/software/miniconda/envs/deepmd-2.1.3/lib/python3.9/site-packages/dpgen/auto_test/run.py", line 57, in gen_test
run_task(args.TASK, args.PARAM, args.MACHINE)
File "/public1/home/sca1631/software/miniconda/envs/deepmd-2.1.3/lib/python3.9/site-packages/dpgen/auto_test/run.py", line 44, in run_task
post_equi(confs, inter_parameter)
File "/public1/home/sca1631/software/miniconda/envs/deepmd-2.1.3/lib/python3.9/site-packages/dpgen/auto_test/common_equi.py", line 212, in post_equi
res = inter.compute(ii)
File "/public1/home/sca1631/software/miniconda/envs/deepmd-2.1.3/lib/python3.9/site-packages/dpgen/auto_test/Lammps.py", line 369, in compute
d_dump = loadfn(contcar)
File "/public1/home/sca1631/software/miniconda/envs/deepmd-2.1.3/lib/python3.9/site-packages/monty/serialization.py", line 72, in loadfn
return json.load(fp, *args, **kwargs)
File "/public1/home/sca1631/software/miniconda/envs/deepmd-2.1.3/lib/python3.9/json/init.py", line 293, in load
return loads(fp.read(),
File "/public1/home/sca1631/software/miniconda/envs/deepmd-2.1.3/lib/python3.9/json/init.py", line 359, in loads
return cls(**kw).decode(s)
File "/public1/home/sca1631/software/miniconda/envs/deepmd-2.1.3/lib/python3.9/site-packages/monty/json.py", line 454, in decode
return self.process_decoded(d)
File "/public1/home/sca1631/software/miniconda/envs/deepmd-2.1.3/lib/python3.9/site-packages/monty/json.py", line 413, in process_decoded
return cls_.from_dict(data)
File "/public1/home/sca1631/software/miniconda/envs/deepmd-2.1.3/lib/python3.9/site-packages/monty/json.py", line 180, in from_dict
return cls(**decoded)
File "/public1/home/sca1631/software/miniconda/envs/deepmd-2.1.3/lib/python3.9/site-packages/dpdata/system.py", line 223, in init
self.check_data()
File "/public1/home/sca1631/software/miniconda/envs/deepmd-2.1.3/lib/python3.9/site-packages/dpdata/system.py", line 243, in check_data
dd.check(self)
File "/public1/home/sca1631/software/miniconda/envs/deepmd-2.1.3/lib/python3.9/site-packages/dpdata/system.py", line 121, in check
raise DataError("Shape of %s is %s, but expected %s" % (self.name,
dpdata.system.DataError: Shape of energies is (25,), but expected (34,)

my relaxation.json:
{
"structures": ["confs/std-fcc"],
"interaction": {
"type": "deepmd",
"model": "graph.pb",
"in_lammps": "lammps_input/in.lammps",
"type_map": {"Li": 0,"P": 1,"S": 2}
},
"relaxation": {
"cal_type": "relaxation",
"cal_setting": {
"relax_pos":true,
"relax_shape":true,
"relax_vol":true,
"etol":1e-12,
"ftol":1e-6,
"maxiter":5000,
"maximal":500000}
}
}
log.lammps:
Step PotEng Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume c_mype
0 -184.91634 -3681.5531 543.48448 216.9544 828.76722 -768.50274 -464.97446 6.188838 12.358286 11.463493 876.76727 -184.91634
100 -184.96563 -1183.9799 1717.6673 -260.08288 -441.28109 -127.61554 -76.867242 6.1801736 12.340984 11.447444 873.09 -184.96563
200 -184.98597 -1341.9624 1632.0681 -419.13648 -644.09665 -159.22232 -219.24899 6.1801736 12.340984 11.447444 873.09 -184.98597
300 -185.00078 -1396.2282 1667.4345 -360.15754 -703.03199 -179.03731 -325.46711 6.1801736 12.340984 11.447444 873.09 -185.00078
400 -185.024 -1459.98 1822.0655 -222.76083 -725.50166 -213.45913 -467.36695 6.1801736 12.340984 11.447444 873.09 -185.024
500 -185.03772 -1584.7052 1889.7865 -177.59963 -723.17682 -261.56655 -527.22254 6.1801736 12.340984 11.447444 873.09 -185.03772
600 -185.05562 -1944.9432 1863.3266 -266.37885 -694.77103 -295.93484 -589.91282 6.1801736 12.340984 11.447444 873.09 -185.05562
700 -185.07701 -2174.3437 2027.6208 -209.62904 -664.8799 -237.87903 -662.4308 6.1789359 12.338512 11.445152 872.56552 -185.07701
800 -185.09485 -2158.6244 2195.2519 -146.46873 -691.54437 -99.763602 -716.60542 6.1776981 12.336041 11.442859 872.04124 -185.09485
900 -185.14078 -2056.1276 2396.985 -175.50873 -671.0037 331.20678 -840.29934 6.1743351 12.329325 11.43663 870.61787 -185.14078
1000 -185.15976 -1820.232 2399.4585 -225.4213 -772.09029 472.43051 -870.38415 6.1730974 12.326854 11.434337 870.09438 -185.15976
1100 -185.17822 -1727.8068 2174.0169 -518.84148 -912.80123 588.95013 -866.55439 6.1730974 12.326854 11.434337 870.09438 -185.17822
1200 -185.19347 -1646.0664 2010.2089 -724.9269 -1028.7936 672.3004 -855.80711 6.1730974 12.326854 11.434337 870.09438 -185.19347
1300 -185.21673 -1220.7014 2084.8439 -657.66884 -1176.8953 779.62451 -854.29759 6.1718596 12.324382 11.432045 869.5711 -185.21673
1400 -185.29246 -814.98081 1552.792 -1102.3445 -1537.4873 1142.8192 -725.99014 6.1706218 12.32191 11.429752 869.04802 -185.29246
1500 -185.31883 -325.57221 1575.027 -1002.5351 -1617.3105 1295.3517 -692.71092 6.1693841 12.319439 11.427459 868.52516 -185.31883
1600 -185.33327 -148.83495 1414.2191 -1130.4086 -1654.0826 1394.5336 -660.0126 6.1693841 12.319439 11.427459 868.52516 -185.33327
1700 -185.35025 152.48995 1236.6869 -1277.3108 -1700.0826 1531.2593 -621.69211 6.1693841 12.319439 11.427459 868.52516 -185.35025
1800 -185.36364 510.12333 1132.7656 -1377.378 -1735.5076 1661.3925 -595.3225 6.1693841 12.319439 11.427459 868.52516 -185.36364
1900 -185.38203 968.58765 887.69621 -1730.872 -1744.946 1879.9244 -567.29917 6.1706218 12.32191 11.429752 869.04802 -185.38203
2000 -185.41393 577.76663 1410.884 -2224.0283 -1992.8271 2157.6459 -897.59866 6.1758321 12.332315 11.439403 871.25127 -185.41393
2100 -185.4197 615.63376 1678.7124 -2296.1285 -2076.1686 2074.1551 -1114.5 6.1782921 12.337227 11.443959 872.29282 -185.4197
2112 -185.4197 614.92911 1679.883 -2295.4687 -2077.4158 2073.5246 -1115.4297 6.178297 12.337237 11.443968 872.2949 -185.4197
Loop time of 62.7002 on 1 procs for 2112 steps with 42 atoms

Step PotEng Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume c_mype
2112 -185.4197 614.92911 1679.883 -2295.4687 -2077.4158 2073.5246 -1115.4297 6.178297 12.337237 11.443968 872.2949 -185.4197
2142 -185.42212 113.55548 436.84548 -433.25347 -1640.5862 1658.4968 -1891.3321 6.1819426 12.359581 11.419419 872.51464 -185.42212
Loop time of 2.44511 on 1 procs for 30 steps with 42 atoms

Step PotEng Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume c_mype
2142 -185.42212 113.55548 436.84548 -433.25347 -1640.5862 1658.4968 -1891.3321 6.1819426 12.359581 11.419419 872.51464 -185.42212
2200 -185.4286 17.202644 24.449093 -52.907213 -1008.1086 1367.0718 -238.66642 6.1832812 12.366522 11.40813 872.33049 -185.4286
2300 -185.43503 10.223457 26.591463 -24.71836 -314.07384 277.23271 -13.023918 6.1852465 12.376651 11.398474 872.58324 -185.43503
2400 -185.44233 16.721636 22.214733 2.9062418 -95.801521 55.32739 -6.3682556 6.1910075 12.402797 11.375438 873.47222 -185.44233
2500 -185.44736 111.19575 121.276 88.268509 -30.447731 24.454398 14.726637 6.1943785 12.429508 11.350908 873.94131 -185.44736
2600 -185.4499 12.456544 19.799904 29.478575 -2.4052518 25.280005 62.771741 6.1937705 12.450851 11.333868 874.04201 -185.4499
2700 -185.45072 -2.9291052 -47.833708 -6.3393029 -1.3719618 -17.356619 -43.880772 6.192411 12.463356 11.325787 874.1041 -185.45072
2800 -185.4511 -61.216816 -32.146008 2.519208 4.5944188 20.900691 -21.716379 6.1914151 12.470931 11.32155 874.16755 -185.4511
2900 -185.4513 -2.1073671 4.6766718 2.3309892 -0.28697559 7.4814664 15.973352 6.1899858 12.476462 11.319533 874.19759 -185.4513
3000 -185.45135 -1.9871567 4.0101871 -2.8611581 -0.81947121 0.30785993 1.0762628 6.1893545 12.479596 11.318722 874.26533 -185.45135
3077 -185.45135 0.092494872 0.13862923 0.051961131 -0.011314341 -0.0072790059 -0.1142191 6.1891419 12.480738 11.318367 874.28792 -185.45135
Loop time of 35.3068 on 1 procs for 935 steps with 42 atoms

energies in CONTCAR(it seems CONTCAR to be the transition of result.json?)
"energies": {
"@module": "numpy",
"@Class": "array",
"dtype": "float64",
"data": [
-184.91634,
-184.96563,
-184.98597,
-185.00078,
-185.024,
-185.03772,
-185.05562,
-185.07701,
-185.09485,
-185.14078,
-185.15976,
-185.17822,
-185.19347,
-185.21673,
-185.29246,
-185.31883,
-185.33327,
-185.35025,
-185.36364,
-185.38203,
-185.41393,
-185.4197,
-185.4197,
-185.42212,
-185.45135
]
},

[HuangJiameng]

Maybe this typo cause the error? deepmodeling/dpdata#351 You can fix it and try again.

[ZLI-afk]

We have found that the content of auto-generated CONTCAR in your work direction is kind of weird (content mismatched with file name). Maybe you should double-check about that again, or you may share your potential with us so that we can test it from scratch.

[Daisy315]

So sorry that I forgot to share the potential file.
graph.zip

[ZLI-afk]

Our test with default in.lammps is passed with no error. Maybe you should try the default one and see if the problem is fixed. Please refer to our results attached.
relax_test.zip

[Daisy315]

Many thanks to your reply and finally I found it was mainly due to the version of deepmd-kit, version 2.1.3 not works well with dpgen autotest post(version 0.10.4) but 2.1.1 can do, and maybe this can help others in need.

[ZLI-afk]

Noticed with thanks. It may be due to some bugs corresponding to autotest. We have already identified and will fix them in the future release:)

[HuangJiameng]

@ZLI-afk Could you look at this problem? thx!