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Dear community members,
I used DeePMD-kit v3.1.2 to train two models: w/ ZBL and w/o ZBL.
I find that using ZBL will significantly slow the training and MD process (~10X slower). Is it the expected behavior?
- Related training JSON script:
"use_srtab": "zbl.txt", "smin_alpha": 0.08, "sw_rmin": 0.5, "sw_rmax": 0.7
- Training:
using ZBL:
[2026年03月25日 20:59:07,153] DEEPMD INFO batch 918000: total wall time = 43.29 s
[2026年03月25日 20:59:50,462] DEEPMD INFO batch 919000: trn: rmse = 1.81e-01, rmse_e = 4.80e-04, rmse_f = 3.95e-02, rmse_v = 7.10e-04, lr = 8.39e-08
[2026年03月25日 20:59:50,462] DEEPMD INFO batch 919000: total wall time = 43.31 s
[2026年03月25日 21:00:34,124] DEEPMD INFO batch 920000: trn: rmse = 1.42e-01, rmse_e = 6.52e-05, rmse_f = 3.09e-02, rmse_v = 1.74e-03, lr = 7.97e-08
[2026年03月25日 21:00:34,124] DEEPMD INFO batch 920000: total wall time = 43.66 s
[2026年03月25日 21:01:17,953] DEEPMD INFO batch 921000: trn: rmse = 1.85e-01, rmse_e = 1.94e-04, rmse_f = 4.01e-02, rmse_v = 2.34e-03, lr = 7.97e-08
[2026年03月25日 21:01:17,953] DEEPMD INFO batch 921000: total wall time = 43.83 s
[2026年03月25日 21:02:01,387] DEEPMD INFO batch 922000: trn: rmse = 1.04e-01, rmse_e = 1.62e-04, rmse_f = 2.26e-02, rmse_v = 1.01e-03, lr = 7.97e-08
[2026年03月25日 21:02:01,387] DEEPMD INFO batch 922000: total wall time = 43.43 s
w/o ZBL:
[2026年03月17日 04:30:05,399] DEEPMD INFO batch 1978000: total wall time = 11.19 s
[2026年03月17日 04:30:16,533] DEEPMD INFO batch 1979000: trn: rmse = 1.36e-01, rmse_e = 1.01e-04, rmse_f = 2.87e-02, rmse_v = 2.37e-03, lr = 4.09e-08
[2026年03月17日 04:30:16,533] DEEPMD INFO batch 1979000: total wall time = 11.13 s
[2026年03月17日 04:30:27,666] DEEPMD INFO batch 1980000: trn: rmse = 1.84e-01, rmse_e = 1.05e-04, rmse_f = 4.02e-02, rmse_v = 2.17e-03, lr = 3.89e-08
[2026年03月17日 04:30:27,666] DEEPMD INFO batch 1980000: total wall time = 11.13 s
[2026年03月17日 04:30:38,815] DEEPMD INFO batch 1981000: trn: rmse = 1.08e-01, rmse_e = 2.78e-04, rmse_f = 2.33e-02, rmse_v = 8.48e-04, lr = 3.89e-08
[2026年03月17日 04:30:38,815] DEEPMD INFO batch 1981000: total wall time = 11.15 s
- MD in LAMMPS:
using ZBL:
Performance: 11.853 ns/day, 2.025 hours/ns, 137.187 timesteps/s, 2.489 Matom-step/s
w/o ZBL:
Performance: 1.367 ns/day, 17.552 hours/ns, 15.826 timesteps/s, 287.147 katom-step/s
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Replies: 1 comment 1 reply
Could you please provide a smallest training zip file that contains the whole data that required to do your test? Since in my situation, zbl do not lead to any more expense(or very few).
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