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  1. .gitattributes +3 -0
  2. ket_md_seeds_2026-09-23/w22/md_stoich_acohonly_s5.log +62 -0
  3. ket_md_seeds_2026-09-23/w22/md_stoich_wateronly_s2.log +66 -0
  4. ket_md_seeds_2026-09-23/w22/md_surfvac_wateronly_s3.log +62 -0
  5. ket_md_seeds_2026-09-23/w22/stoich_acohonly_s5.extxyz +162 -0
  6. ket_md_seeds_2026-09-23/w22/stoich_acohonly_s5_uma_s5.traj +3 -0
  7. ket_md_seeds_2026-09-23/w22/stoich_acohonly_s5_uma_s5_final.extxyz +162 -0
  8. ket_md_seeds_2026-09-23/w22/stoich_acohonly_s5_uma_s5_log.json +0 -0
  9. ket_md_seeds_2026-09-23/w22/stoich_wateronly_s2.extxyz +164 -0
  10. ket_md_seeds_2026-09-23/w22/stoich_wateronly_s2_uma_s2.traj +3 -0
  11. ket_md_seeds_2026-09-23/w22/stoich_wateronly_s2_uma_s2_final.extxyz +164 -0
  12. ket_md_seeds_2026-09-23/w22/stoich_wateronly_s2_uma_s2_log.json +0 -0
  13. ket_md_seeds_2026-09-23/w22/surfvac_wateronly_s3.extxyz +163 -0
  14. ket_md_seeds_2026-09-23/w22/surfvac_wateronly_s3_uma_s3.traj +3 -0
  15. ket_md_seeds_2026-09-23/w22/surfvac_wateronly_s3_uma_s3_final.extxyz +163 -0
  16. ket_md_seeds_2026-09-23/w22/surfvac_wateronly_s3_uma_s3_log.json +0 -0
.gitattributes CHANGED
@@ -68,3 +68,6 @@ ket_md_seeds_2026-09-23/w0/surfvac_acoh_s1_uma_s1.traj filter=lfs diff=lfs merge
68
  ket_md_seeds_2026-09-23/w0/surfvac_acohonly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w7/stoich_acoh_s5_uma_s5.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w7/surfvac_wateronly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
 
 
 
 
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  ket_md_seeds_2026-09-23/w0/surfvac_acohonly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w7/stoich_acoh_s5_uma_s5.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w7/surfvac_wateronly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w22/stoich_acohonly_s5_uma_s5.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w22/stoich_wateronly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w22/surfvac_wateronly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
ket_md_seeds_2026-09-23/w22/md_stoich_acohonly_s5.log ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
2
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
3
+ WARNING:root:Model is being compiled this might take a while for the first time
4
+ W0923 12:38:25.746000 6060 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 29.056 s, E0 = -1336.0874 eV, natoms = 160
6
+ projected wall time for 50000 steps: 403.55 h
7
+ /workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
8
+ MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
9
+ /usr/local/lib/python3.12/dist-packages/ase/md/langevin.py:102: FutureWarning: The implementation of `fixcm=True` in `Langevin` does not strictly sample the correct NVT distributions. The deviations are typically small for large systems but can be more pronounced for small systems. Use `fixcm=False` together with `ase.constraints.FixCom`. `fixcm` is deprecated since ASE 3.28.0 and will be removed in a future release.
10
+ warnings.warn(msg, FutureWarning)
11
+ step 0 0.00 ps Epot -1336.0874 T 440.5 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1331.2819 T 459.0 K 28.7 step/s ETA 0.47 h
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+ step 2000 2.00 ps Epot -1331.1122 T 510.9 K 28.1 step/s ETA 0.47 h
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+ step 3000 3.00 ps Epot -1331.0976 T 479.8 K 28.2 step/s ETA 0.46 h
15
+ step 4000 4.00 ps Epot -1331.7272 T 479.3 K 28.3 step/s ETA 0.45 h
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+ step 5000 5.00 ps Epot -1330.8047 T 445.7 K 28.4 step/s ETA 0.44 h
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+ step 6000 6.00 ps Epot -1331.0074 T 470.1 K 28.5 step/s ETA 0.43 h
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+ step 7000 7.00 ps Epot -1330.1076 T 480.2 K 28.6 step/s ETA 0.42 h
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+ step 8000 8.00 ps Epot -1330.4647 T 558.3 K 28.8 step/s ETA 0.41 h
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+ step 9000 9.00 ps Epot -1329.2495 T 631.5 K 28.9 step/s ETA 0.39 h
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+ step 10000 10.00 ps Epot -1329.6223 T 557.2 K 29.1 step/s ETA 0.38 h
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+ step 11000 11.00 ps Epot -1329.5115 T 575.2 K 29.2 step/s ETA 0.37 h
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+ step 12000 12.00 ps Epot -1329.7171 T 558.6 K 29.2 step/s ETA 0.36 h
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+ step 13000 13.00 ps Epot -1329.7466 T 525.2 K 29.4 step/s ETA 0.35 h
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+ step 14000 14.00 ps Epot -1330.0976 T 502.1 K 29.4 step/s ETA 0.34 h
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+ step 15000 15.00 ps Epot -1330.1835 T 530.7 K 29.5 step/s ETA 0.33 h
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+ step 16000 16.00 ps Epot -1330.7602 T 556.4 K 29.5 step/s ETA 0.32 h
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+ step 17000 17.00 ps Epot -1330.7631 T 550.1 K 29.6 step/s ETA 0.31 h
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+ step 18000 18.00 ps Epot -1330.5159 T 541.5 K 29.7 step/s ETA 0.30 h
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+ step 19000 19.00 ps Epot -1330.0992 T 493.3 K 29.7 step/s ETA 0.29 h
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+ step 20000 20.00 ps Epot -1329.7115 T 527.0 K 29.7 step/s ETA 0.28 h
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+ step 21000 21.00 ps Epot -1330.1061 T 509.0 K 29.8 step/s ETA 0.27 h
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+ step 22000 22.00 ps Epot -1330.9465 T 521.3 K 29.9 step/s ETA 0.26 h
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+ step 23000 23.00 ps Epot -1330.6204 T 501.0 K 29.9 step/s ETA 0.25 h
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+ step 24000 24.00 ps Epot -1329.8272 T 496.6 K 29.9 step/s ETA 0.24 h
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+ step 25000 25.00 ps Epot -1330.3958 T 604.3 K 30.0 step/s ETA 0.23 h
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+ step 26000 26.00 ps Epot -1331.4255 T 516.9 K 30.0 step/s ETA 0.22 h
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+ step 27000 27.00 ps Epot -1331.1487 T 540.8 K 30.1 step/s ETA 0.21 h
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+ step 28000 28.00 ps Epot -1329.6236 T 562.3 K 30.1 step/s ETA 0.20 h
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+ step 29000 29.00 ps Epot -1329.4690 T 578.4 K 30.0 step/s ETA 0.19 h
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+ step 30000 30.00 ps Epot -1329.6932 T 534.1 K 29.8 step/s ETA 0.19 h
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+ step 31000 31.00 ps Epot -1329.4164 T 607.5 K 29.6 step/s ETA 0.18 h
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+ step 32000 32.00 ps Epot -1329.6293 T 539.1 K 29.5 step/s ETA 0.17 h
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+ step 33000 33.00 ps Epot -1330.2127 T 571.6 K 29.3 step/s ETA 0.16 h
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+ step 34000 34.00 ps Epot -1329.5595 T 526.4 K 29.2 step/s ETA 0.15 h
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+ step 35000 35.00 ps Epot -1328.7615 T 525.0 K 29.1 step/s ETA 0.14 h
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+ step 36000 36.00 ps Epot -1330.1345 T 576.4 K 29.0 step/s ETA 0.13 h
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+ step 37000 37.00 ps Epot -1330.8653 T 570.7 K 29.0 step/s ETA 0.12 h
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+ step 38000 38.00 ps Epot -1330.5974 T 538.6 K 29.0 step/s ETA 0.12 h
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+ step 39000 39.00 ps Epot -1330.5058 T 592.6 K 29.0 step/s ETA 0.11 h
51
+ step 40000 40.00 ps Epot -1330.6719 T 558.7 K 29.0 step/s ETA 0.10 h
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+ step 41000 41.00 ps Epot -1329.1597 T 621.9 K 29.0 step/s ETA 0.09 h
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+ step 42000 42.00 ps Epot -1330.4559 T 564.3 K 29.0 step/s ETA 0.08 h
54
+ step 43000 43.00 ps Epot -1331.1682 T 557.5 K 29.0 step/s ETA 0.07 h
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+ step 44000 44.00 ps Epot -1329.8402 T 585.5 K 29.0 step/s ETA 0.06 h
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+ step 45000 45.00 ps Epot -1329.2157 T 514.7 K 29.0 step/s ETA 0.05 h
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+ step 46000 46.00 ps Epot -1329.1165 T 521.2 K 29.0 step/s ETA 0.04 h
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+ step 47000 47.00 ps Epot -1329.9996 T 545.9 K 29.0 step/s ETA 0.03 h
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+ step 48000 48.00 ps Epot -1329.9769 T 495.7 K 29.0 step/s ETA 0.02 h
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+ step 49000 49.00 ps Epot -1331.3334 T 551.6 K 29.0 step/s ETA 0.01 h
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+ step 50000 50.00 ps Epot -1330.3347 T 509.4 K 28.9 step/s ETA 0.00 h
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+ DONE /workspace/seeds/out/stoich_acohonly_s5_uma_s5.traj frames=1001 wall=0.48 h
ket_md_seeds_2026-09-23/w22/md_stoich_wateronly_s2.log ADDED
@@ -0,0 +1,66 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
2
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
3
+ WARNING:root:Model is being compiled this might take a while for the first time
4
+ W0923 11:37:06.674000 901 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ /usr/local/lib/python3.12/dist-packages/torch/_inductor/compile_fx.py:282: UserWarning: TensorFloat32 tensor cores for float32 matrix multiplication available but not enabled. Consider setting `torch.set_float32_matmul_precision('high')` for better performance.
6
+ warnings.warn(
7
+ /usr/local/lib/python3.12/dist-packages/torch/_inductor/lowering.py:1696: FutureWarning: `torch._prims_common.check` is deprecated and will be removed in the future. Please use `torch._check*` functions instead.
8
+ check(
9
+ first force call 56.018 s, E0 = -1326.8747 eV, natoms = 162
10
+ projected wall time for 50000 steps: 778.03 h
11
+ /workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
12
+ MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
13
+ /usr/local/lib/python3.12/dist-packages/ase/md/langevin.py:102: FutureWarning: The implementation of `fixcm=True` in `Langevin` does not strictly sample the correct NVT distributions. The deviations are typically small for large systems but can be more pronounced for small systems. Use `fixcm=False` together with `ase.constraints.FixCom`. `fixcm` is deprecated since ASE 3.28.0 and will be removed in a future release.
14
+ warnings.warn(msg, FutureWarning)
15
+ step 0 0.00 ps Epot -1326.8747 T 529.4 K 0.0 step/s ETA nan h
16
+ step 1000 1.00 ps Epot -1323.7636 T 502.6 K 30.9 step/s ETA 0.44 h
17
+ step 2000 2.00 ps Epot -1322.9168 T 480.4 K 30.8 step/s ETA 0.43 h
18
+ step 3000 3.00 ps Epot -1322.1893 T 570.1 K 30.7 step/s ETA 0.43 h
19
+ step 4000 4.00 ps Epot -1323.1946 T 627.4 K 30.6 step/s ETA 0.42 h
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+ step 5000 5.00 ps Epot -1323.3108 T 502.1 K 30.3 step/s ETA 0.41 h
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+ step 6000 6.00 ps Epot -1323.3472 T 541.5 K 30.2 step/s ETA 0.41 h
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+ step 7000 7.00 ps Epot -1323.0874 T 531.0 K 30.1 step/s ETA 0.40 h
23
+ step 8000 8.00 ps Epot -1322.2044 T 520.6 K 30.0 step/s ETA 0.39 h
24
+ step 9000 9.00 ps Epot -1322.7520 T 567.2 K 30.0 step/s ETA 0.38 h
25
+ step 10000 10.00 ps Epot -1322.7731 T 545.5 K 30.1 step/s ETA 0.37 h
26
+ step 11000 11.00 ps Epot -1321.9513 T 525.1 K 30.1 step/s ETA 0.36 h
27
+ step 12000 12.00 ps Epot -1321.4102 T 564.7 K 30.1 step/s ETA 0.35 h
28
+ step 13000 13.00 ps Epot -1322.4945 T 617.5 K 30.2 step/s ETA 0.34 h
29
+ step 14000 14.00 ps Epot -1323.3107 T 566.5 K 30.2 step/s ETA 0.33 h
30
+ step 15000 15.00 ps Epot -1323.4546 T 623.4 K 30.2 step/s ETA 0.32 h
31
+ step 16000 16.00 ps Epot -1322.7571 T 529.7 K 30.2 step/s ETA 0.31 h
32
+ step 17000 17.00 ps Epot -1322.4591 T 519.5 K 30.2 step/s ETA 0.30 h
33
+ step 18000 18.00 ps Epot -1322.5053 T 536.6 K 30.2 step/s ETA 0.29 h
34
+ step 19000 19.00 ps Epot -1322.7949 T 512.8 K 30.2 step/s ETA 0.28 h
35
+ step 20000 20.00 ps Epot -1323.6617 T 491.0 K 29.9 step/s ETA 0.28 h
36
+ step 21000 21.00 ps Epot -1323.5968 T 493.0 K 29.5 step/s ETA 0.27 h
37
+ step 22000 22.00 ps Epot -1322.6865 T 471.6 K 29.2 step/s ETA 0.27 h
38
+ step 23000 23.00 ps Epot -1323.0546 T 546.4 K 28.9 step/s ETA 0.26 h
39
+ step 24000 24.00 ps Epot -1322.6314 T 517.0 K 28.6 step/s ETA 0.25 h
40
+ step 25000 25.00 ps Epot -1322.9599 T 502.2 K 28.4 step/s ETA 0.24 h
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+ step 26000 26.00 ps Epot -1323.7407 T 530.4 K 28.3 step/s ETA 0.24 h
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+ step 27000 27.00 ps Epot -1323.0690 T 493.5 K 28.2 step/s ETA 0.23 h
43
+ step 28000 28.00 ps Epot -1323.4450 T 497.2 K 28.1 step/s ETA 0.22 h
44
+ step 29000 29.00 ps Epot -1322.3849 T 551.0 K 28.0 step/s ETA 0.21 h
45
+ step 30000 30.00 ps Epot -1321.5358 T 622.7 K 28.0 step/s ETA 0.20 h
46
+ step 31000 31.00 ps Epot -1322.1135 T 537.7 K 28.0 step/s ETA 0.19 h
47
+ step 32000 32.00 ps Epot -1322.6719 T 587.6 K 28.0 step/s ETA 0.18 h
48
+ step 33000 33.00 ps Epot -1321.2445 T 504.1 K 28.0 step/s ETA 0.17 h
49
+ step 34000 34.00 ps Epot -1322.1086 T 496.5 K 28.0 step/s ETA 0.16 h
50
+ step 35000 35.00 ps Epot -1322.5577 T 600.5 K 28.0 step/s ETA 0.15 h
51
+ step 36000 36.00 ps Epot -1323.4326 T 491.5 K 28.0 step/s ETA 0.14 h
52
+ step 37000 37.00 ps Epot -1323.9631 T 496.5 K 28.1 step/s ETA 0.13 h
53
+ step 38000 38.00 ps Epot -1323.1427 T 533.5 K 28.1 step/s ETA 0.12 h
54
+ step 39000 39.00 ps Epot -1323.0755 T 543.0 K 28.1 step/s ETA 0.11 h
55
+ step 40000 40.00 ps Epot -1321.9916 T 523.4 K 28.1 step/s ETA 0.10 h
56
+ step 41000 41.00 ps Epot -1323.4310 T 518.1 K 28.2 step/s ETA 0.09 h
57
+ step 42000 42.00 ps Epot -1322.0086 T 465.2 K 28.2 step/s ETA 0.08 h
58
+ step 43000 43.00 ps Epot -1323.1185 T 490.9 K 28.2 step/s ETA 0.07 h
59
+ step 44000 44.00 ps Epot -1322.0274 T 565.1 K 28.3 step/s ETA 0.06 h
60
+ step 45000 45.00 ps Epot -1321.2696 T 554.3 K 28.3 step/s ETA 0.05 h
61
+ step 46000 46.00 ps Epot -1322.2222 T 566.6 K 28.3 step/s ETA 0.04 h
62
+ step 47000 47.00 ps Epot -1323.0732 T 558.3 K 28.4 step/s ETA 0.03 h
63
+ step 48000 48.00 ps Epot -1323.2822 T 538.8 K 28.4 step/s ETA 0.02 h
64
+ step 49000 49.00 ps Epot -1322.9475 T 553.8 K 28.4 step/s ETA 0.01 h
65
+ step 50000 50.00 ps Epot -1322.7865 T 592.4 K 28.5 step/s ETA 0.00 h
66
+ DONE /workspace/seeds/out/stoich_wateronly_s2_uma_s2.traj frames=1001 wall=0.49 h
ket_md_seeds_2026-09-23/w22/md_surfvac_wateronly_s3.log ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
2
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
3
+ WARNING:root:Model is being compiled this might take a while for the first time
4
+ W0923 12:07:34.856000 5414 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 30.224 s, E0 = -1318.3040 eV, natoms = 161
6
+ projected wall time for 50000 steps: 419.77 h
7
+ /workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
8
+ MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
9
+ /usr/local/lib/python3.12/dist-packages/ase/md/langevin.py:102: FutureWarning: The implementation of `fixcm=True` in `Langevin` does not strictly sample the correct NVT distributions. The deviations are typically small for large systems but can be more pronounced for small systems. Use `fixcm=False` together with `ase.constraints.FixCom`. `fixcm` is deprecated since ASE 3.28.0 and will be removed in a future release.
10
+ warnings.warn(msg, FutureWarning)
11
+ step 0 0.00 ps Epot -1318.3040 T 535.8 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1317.4316 T 552.1 K 30.7 step/s ETA 0.44 h
13
+ step 2000 2.00 ps Epot -1316.2506 T 486.3 K 30.7 step/s ETA 0.43 h
14
+ step 3000 3.00 ps Epot -1316.4972 T 571.9 K 30.6 step/s ETA 0.43 h
15
+ step 4000 4.00 ps Epot -1316.7855 T 613.2 K 30.6 step/s ETA 0.42 h
16
+ step 5000 5.00 ps Epot -1316.9705 T 537.0 K 30.5 step/s ETA 0.41 h
17
+ step 6000 6.00 ps Epot -1318.0601 T 558.0 K 30.5 step/s ETA 0.40 h
18
+ step 7000 7.00 ps Epot -1317.9406 T 561.3 K 30.5 step/s ETA 0.39 h
19
+ step 8000 8.00 ps Epot -1317.1605 T 540.7 K 30.5 step/s ETA 0.38 h
20
+ step 9000 9.00 ps Epot -1318.1046 T 525.0 K 30.4 step/s ETA 0.37 h
21
+ step 10000 10.00 ps Epot -1317.9741 T 565.0 K 29.5 step/s ETA 0.38 h
22
+ step 11000 11.00 ps Epot -1317.5086 T 573.0 K 28.8 step/s ETA 0.38 h
23
+ step 12000 12.00 ps Epot -1318.0350 T 554.9 K 28.3 step/s ETA 0.37 h
24
+ step 13000 13.00 ps Epot -1317.9529 T 474.1 K 27.9 step/s ETA 0.37 h
25
+ step 14000 14.00 ps Epot -1317.1488 T 501.9 K 27.6 step/s ETA 0.36 h
26
+ step 15000 15.00 ps Epot -1317.2884 T 490.6 K 27.4 step/s ETA 0.36 h
27
+ step 16000 16.00 ps Epot -1318.5402 T 491.2 K 27.2 step/s ETA 0.35 h
28
+ step 17000 17.00 ps Epot -1318.6048 T 568.1 K 27.1 step/s ETA 0.34 h
29
+ step 18000 18.00 ps Epot -1318.2008 T 574.9 K 27.1 step/s ETA 0.33 h
30
+ step 19000 19.00 ps Epot -1317.9443 T 584.2 K 27.1 step/s ETA 0.32 h
31
+ step 20000 20.00 ps Epot -1317.8219 T 582.7 K 27.1 step/s ETA 0.31 h
32
+ step 21000 21.00 ps Epot -1317.4171 T 515.5 K 27.1 step/s ETA 0.30 h
33
+ step 22000 22.00 ps Epot -1317.6005 T 498.5 K 27.2 step/s ETA 0.29 h
34
+ step 23000 23.00 ps Epot -1317.5910 T 514.4 K 27.2 step/s ETA 0.28 h
35
+ step 24000 24.00 ps Epot -1317.7486 T 574.6 K 27.3 step/s ETA 0.26 h
36
+ step 25000 25.00 ps Epot -1318.1140 T 530.0 K 27.3 step/s ETA 0.25 h
37
+ step 26000 26.00 ps Epot -1317.0958 T 526.5 K 27.4 step/s ETA 0.24 h
38
+ step 27000 27.00 ps Epot -1318.2092 T 549.5 K 27.5 step/s ETA 0.23 h
39
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ket_md_seeds_2026-09-23/w22/surfvac_wateronly_s3_uma_s3_log.json ADDED
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