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  1. .gitattributes +3 -0
  2. ket_md_seeds_2026-09-23/w23/md_stoich_wateronly_s4.log +62 -0
  3. ket_md_seeds_2026-09-23/w23/md_surfvac_acoh_s2.log +66 -0
  4. ket_md_seeds_2026-09-23/w23/md_surfvac_wateronly_s5.log +62 -0
  5. ket_md_seeds_2026-09-23/w23/stoich_wateronly_s4.extxyz +164 -0
  6. ket_md_seeds_2026-09-23/w23/stoich_wateronly_s4_uma_s4.traj +3 -0
  7. ket_md_seeds_2026-09-23/w23/stoich_wateronly_s4_uma_s4_final.extxyz +164 -0
  8. ket_md_seeds_2026-09-23/w23/stoich_wateronly_s4_uma_s4_log.json +0 -0
  9. ket_md_seeds_2026-09-23/w23/surfvac_acoh_s2.extxyz +179 -0
  10. ket_md_seeds_2026-09-23/w23/surfvac_acoh_s2_uma_s2.traj +3 -0
  11. ket_md_seeds_2026-09-23/w23/surfvac_acoh_s2_uma_s2_final.extxyz +179 -0
  12. ket_md_seeds_2026-09-23/w23/surfvac_acoh_s2_uma_s2_log.json +0 -0
  13. ket_md_seeds_2026-09-23/w23/surfvac_wateronly_s5.extxyz +163 -0
  14. ket_md_seeds_2026-09-23/w23/surfvac_wateronly_s5_uma_s5.traj +3 -0
  15. ket_md_seeds_2026-09-23/w23/surfvac_wateronly_s5_uma_s5_final.extxyz +163 -0
  16. ket_md_seeds_2026-09-23/w23/surfvac_wateronly_s5_uma_s5_log.json +0 -0
.gitattributes CHANGED
@@ -74,3 +74,6 @@ ket_md_seeds_2026-09-23/w22/surfvac_wateronly_s3_uma_s3.traj filter=lfs diff=lfs
74
  ket_md_seeds_2026-09-23/w9/stoich_acohonly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
 
 
 
 
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  ket_md_seeds_2026-09-23/w9/stoich_acohonly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
76
  ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w23/stoich_wateronly_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w23/surfvac_acoh_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w23/surfvac_wateronly_s5_uma_s5.traj filter=lfs diff=lfs merge=lfs -text
ket_md_seeds_2026-09-23/w23/md_stoich_wateronly_s4.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 12:47:29.053000 5638 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 26.727 s, E0 = -1327.1019 eV, natoms = 162
6
+ projected wall time for 50000 steps: 371.20 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 -1327.1019 T 549.1 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1322.6699 T 473.0 K 30.0 step/s ETA 0.45 h
13
+ step 2000 2.00 ps Epot -1323.8591 T 523.4 K 29.8 step/s ETA 0.45 h
14
+ step 3000 3.00 ps Epot -1323.5375 T 471.7 K 29.8 step/s ETA 0.44 h
15
+ step 4000 4.00 ps Epot -1322.9584 T 551.5 K 29.6 step/s ETA 0.43 h
16
+ step 5000 5.00 ps Epot -1322.4618 T 528.9 K 29.8 step/s ETA 0.42 h
17
+ step 6000 6.00 ps Epot -1322.6038 T 544.5 K 29.7 step/s ETA 0.41 h
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+ step 7000 7.00 ps Epot -1323.5444 T 475.8 K 29.7 step/s ETA 0.40 h
19
+ step 8000 8.00 ps Epot -1323.1488 T 488.4 K 29.6 step/s ETA 0.39 h
20
+ step 9000 9.00 ps Epot -1322.9695 T 548.1 K 29.7 step/s ETA 0.38 h
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+ step 10000 10.00 ps Epot -1321.4840 T 573.7 K 29.7 step/s ETA 0.37 h
22
+ step 11000 11.00 ps Epot -1323.0776 T 598.5 K 29.7 step/s ETA 0.36 h
23
+ step 12000 12.00 ps Epot -1321.8941 T 600.0 K 29.7 step/s ETA 0.36 h
24
+ step 13000 13.00 ps Epot -1321.2794 T 525.7 K 29.7 step/s ETA 0.35 h
25
+ step 14000 14.00 ps Epot -1322.7656 T 542.0 K 29.7 step/s ETA 0.34 h
26
+ step 15000 15.00 ps Epot -1323.7016 T 557.9 K 29.7 step/s ETA 0.33 h
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+ step 16000 16.00 ps Epot -1322.9922 T 547.7 K 29.7 step/s ETA 0.32 h
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+ step 17000 17.00 ps Epot -1322.4154 T 583.3 K 29.7 step/s ETA 0.31 h
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+ step 18000 18.00 ps Epot -1323.6780 T 546.0 K 29.7 step/s ETA 0.30 h
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+ step 19000 19.00 ps Epot -1322.9711 T 558.0 K 29.7 step/s ETA 0.29 h
31
+ step 20000 20.00 ps Epot -1324.4020 T 542.0 K 29.7 step/s ETA 0.28 h
32
+ step 21000 21.00 ps Epot -1323.5249 T 565.7 K 29.7 step/s ETA 0.27 h
33
+ step 22000 22.00 ps Epot -1323.6426 T 540.3 K 29.7 step/s ETA 0.26 h
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+ step 23000 23.00 ps Epot -1323.0091 T 596.6 K 29.7 step/s ETA 0.25 h
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+ step 24000 24.00 ps Epot -1323.3433 T 596.0 K 29.7 step/s ETA 0.24 h
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+ step 25000 25.00 ps Epot -1322.3586 T 552.1 K 29.7 step/s ETA 0.23 h
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+ step 26000 26.00 ps Epot -1323.6280 T 486.7 K 29.7 step/s ETA 0.22 h
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+ step 27000 27.00 ps Epot -1323.3760 T 542.2 K 29.6 step/s ETA 0.22 h
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+ step 28000 28.00 ps Epot -1322.4085 T 554.0 K 29.6 step/s ETA 0.21 h
40
+ step 29000 29.00 ps Epot -1323.3307 T 559.5 K 29.6 step/s ETA 0.20 h
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+ step 30000 30.00 ps Epot -1322.7029 T 534.0 K 29.6 step/s ETA 0.19 h
42
+ step 31000 31.00 ps Epot -1321.9597 T 571.8 K 29.6 step/s ETA 0.18 h
43
+ step 32000 32.00 ps Epot -1323.0685 T 577.9 K 29.6 step/s ETA 0.17 h
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+ step 33000 33.00 ps Epot -1323.3253 T 499.7 K 29.6 step/s ETA 0.16 h
45
+ step 34000 34.00 ps Epot -1322.4373 T 526.2 K 29.6 step/s ETA 0.15 h
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+ step 35000 35.00 ps Epot -1323.1682 T 496.2 K 29.6 step/s ETA 0.14 h
47
+ step 36000 36.00 ps Epot -1323.2865 T 483.6 K 29.6 step/s ETA 0.13 h
48
+ step 37000 37.00 ps Epot -1323.2379 T 518.5 K 29.6 step/s ETA 0.12 h
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+ step 38000 38.00 ps Epot -1323.7434 T 506.1 K 29.6 step/s ETA 0.11 h
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+ step 39000 39.00 ps Epot -1324.1573 T 504.3 K 29.6 step/s ETA 0.10 h
51
+ step 40000 40.00 ps Epot -1323.4534 T 487.7 K 29.6 step/s ETA 0.09 h
52
+ step 41000 41.00 ps Epot -1323.0276 T 529.5 K 29.6 step/s ETA 0.08 h
53
+ step 42000 42.00 ps Epot -1323.5843 T 517.0 K 29.6 step/s ETA 0.07 h
54
+ step 43000 43.00 ps Epot -1323.1112 T 486.3 K 29.6 step/s ETA 0.07 h
55
+ step 44000 44.00 ps Epot -1323.2426 T 578.7 K 29.6 step/s ETA 0.06 h
56
+ step 45000 45.00 ps Epot -1323.2771 T 591.6 K 29.6 step/s ETA 0.05 h
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+ step 46000 46.00 ps Epot -1322.9658 T 510.7 K 29.6 step/s ETA 0.04 h
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+ step 47000 47.00 ps Epot -1323.3400 T 609.4 K 29.6 step/s ETA 0.03 h
59
+ step 48000 48.00 ps Epot -1322.0947 T 500.9 K 29.6 step/s ETA 0.02 h
60
+ step 49000 49.00 ps Epot -1321.3045 T 552.4 K 29.6 step/s ETA 0.01 h
61
+ step 50000 50.00 ps Epot -1321.9564 T 525.0 K 29.6 step/s ETA 0.00 h
62
+ DONE /workspace/seeds/out/stoich_wateronly_s4_uma_s4.traj frames=1001 wall=0.47 h
ket_md_seeds_2026-09-23/w23/md_surfvac_acoh_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 12:16:52.049000 1078 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 49.802 s, E0 = -1411.3270 eV, natoms = 177
10
+ projected wall time for 50000 steps: 691.70 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 -1411.3270 T 514.8 K 0.0 step/s ETA nan h
16
+ step 1000 1.00 ps Epot -1411.6289 T 609.8 K 29.9 step/s ETA 0.45 h
17
+ step 2000 2.00 ps Epot -1411.1231 T 499.1 K 29.4 step/s ETA 0.45 h
18
+ step 3000 3.00 ps Epot -1410.6387 T 534.5 K 28.9 step/s ETA 0.45 h
19
+ step 4000 4.00 ps Epot -1411.0100 T 524.8 K 28.9 step/s ETA 0.44 h
20
+ step 5000 5.00 ps Epot -1411.4952 T 485.7 K 28.8 step/s ETA 0.43 h
21
+ step 6000 6.00 ps Epot -1410.0284 T 496.4 K 28.8 step/s ETA 0.42 h
22
+ step 7000 7.00 ps Epot -1411.3394 T 571.9 K 28.8 step/s ETA 0.42 h
23
+ step 8000 8.00 ps Epot -1411.2343 T 512.4 K 28.7 step/s ETA 0.41 h
24
+ step 9000 9.00 ps Epot -1411.9844 T 565.5 K 28.6 step/s ETA 0.40 h
25
+ step 10000 10.00 ps Epot -1411.6192 T 523.2 K 28.6 step/s ETA 0.39 h
26
+ step 11000 11.00 ps Epot -1411.1437 T 496.2 K 28.6 step/s ETA 0.38 h
27
+ step 12000 12.00 ps Epot -1412.0098 T 502.9 K 28.5 step/s ETA 0.37 h
28
+ step 13000 13.00 ps Epot -1412.6299 T 526.6 K 28.5 step/s ETA 0.36 h
29
+ step 14000 14.00 ps Epot -1411.0885 T 570.6 K 28.5 step/s ETA 0.35 h
30
+ step 15000 15.00 ps Epot -1410.7189 T 584.5 K 28.4 step/s ETA 0.34 h
31
+ step 16000 16.00 ps Epot -1410.5852 T 581.7 K 28.4 step/s ETA 0.33 h
32
+ step 17000 17.00 ps Epot -1410.8364 T 596.8 K 28.4 step/s ETA 0.32 h
33
+ step 18000 18.00 ps Epot -1410.5880 T 603.3 K 28.4 step/s ETA 0.31 h
34
+ step 19000 19.00 ps Epot -1409.6822 T 618.8 K 28.4 step/s ETA 0.30 h
35
+ step 20000 20.00 ps Epot -1410.2396 T 555.3 K 28.4 step/s ETA 0.29 h
36
+ step 21000 21.00 ps Epot -1411.1456 T 635.5 K 28.3 step/s ETA 0.28 h
37
+ step 22000 22.00 ps Epot -1411.1080 T 574.5 K 28.3 step/s ETA 0.27 h
38
+ step 23000 23.00 ps Epot -1411.6714 T 534.7 K 28.3 step/s ETA 0.26 h
39
+ step 24000 24.00 ps Epot -1412.2879 T 512.0 K 28.3 step/s ETA 0.26 h
40
+ step 25000 25.00 ps Epot -1411.6966 T 470.4 K 28.3 step/s ETA 0.25 h
41
+ step 26000 26.00 ps Epot -1412.6607 T 534.5 K 28.3 step/s ETA 0.24 h
42
+ step 27000 27.00 ps Epot -1411.3932 T 552.9 K 28.3 step/s ETA 0.23 h
43
+ step 28000 28.00 ps Epot -1412.5120 T 581.6 K 28.3 step/s ETA 0.22 h
44
+ step 29000 29.00 ps Epot -1412.0585 T 555.0 K 28.3 step/s ETA 0.21 h
45
+ step 30000 30.00 ps Epot -1410.8631 T 519.9 K 28.3 step/s ETA 0.20 h
46
+ step 31000 31.00 ps Epot -1411.5994 T 555.2 K 28.2 step/s ETA 0.19 h
47
+ step 32000 32.00 ps Epot -1412.8061 T 554.8 K 28.2 step/s ETA 0.18 h
48
+ step 33000 33.00 ps Epot -1412.2642 T 544.4 K 28.2 step/s ETA 0.17 h
49
+ step 34000 34.00 ps Epot -1411.0157 T 603.7 K 28.2 step/s ETA 0.16 h
50
+ step 35000 35.00 ps Epot -1409.2616 T 523.5 K 28.2 step/s ETA 0.15 h
51
+ step 36000 36.00 ps Epot -1410.0622 T 654.7 K 28.2 step/s ETA 0.14 h
52
+ step 37000 37.00 ps Epot -1409.5987 T 511.2 K 28.2 step/s ETA 0.13 h
53
+ step 38000 38.00 ps Epot -1410.7060 T 556.1 K 28.2 step/s ETA 0.12 h
54
+ step 39000 39.00 ps Epot -1411.6667 T 615.4 K 28.2 step/s ETA 0.11 h
55
+ step 40000 40.00 ps Epot -1411.2503 T 511.2 K 28.2 step/s ETA 0.10 h
56
+ step 41000 41.00 ps Epot -1410.4617 T 542.3 K 28.2 step/s ETA 0.09 h
57
+ step 42000 42.00 ps Epot -1410.9754 T 586.0 K 28.2 step/s ETA 0.08 h
58
+ step 43000 43.00 ps Epot -1411.3686 T 500.1 K 28.2 step/s ETA 0.07 h
59
+ step 44000 44.00 ps Epot -1412.5694 T 480.2 K 28.2 step/s ETA 0.06 h
60
+ step 45000 45.00 ps Epot -1412.3319 T 483.1 K 28.2 step/s ETA 0.05 h
61
+ step 46000 46.00 ps Epot -1412.0285 T 557.6 K 28.2 step/s ETA 0.04 h
62
+ step 47000 47.00 ps Epot -1411.5338 T 549.6 K 28.2 step/s ETA 0.03 h
63
+ step 48000 48.00 ps Epot -1411.9259 T 531.8 K 28.2 step/s ETA 0.02 h
64
+ step 49000 49.00 ps Epot -1411.5692 T 522.5 K 28.2 step/s ETA 0.01 h
65
+ step 50000 50.00 ps Epot -1411.0846 T 478.6 K 28.2 step/s ETA 0.00 h
66
+ DONE /workspace/seeds/out/surfvac_acoh_s2_uma_s2.traj frames=1001 wall=0.49 h
ket_md_seeds_2026-09-23/w23/md_surfvac_wateronly_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 13:16:16.806000 6237 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 24.942 s, E0 = -1317.6616 eV, natoms = 161
6
+ projected wall time for 50000 steps: 346.41 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 -1317.6616 T 437.7 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1314.6336 T 449.8 K 31.1 step/s ETA 0.44 h
13
+ step 2000 2.00 ps Epot -1317.7076 T 550.3 K 30.7 step/s ETA 0.43 h
14
+ step 3000 3.00 ps Epot -1317.1986 T 602.5 K 30.3 step/s ETA 0.43 h
15
+ step 4000 4.00 ps Epot -1316.4322 T 532.2 K 30.3 step/s ETA 0.42 h
16
+ step 5000 5.00 ps Epot -1317.3351 T 570.0 K 30.2 step/s ETA 0.41 h
17
+ step 6000 6.00 ps Epot -1319.0796 T 523.9 K 30.1 step/s ETA 0.41 h
18
+ step 7000 7.00 ps Epot -1317.3983 T 510.5 K 30.0 step/s ETA 0.40 h
19
+ step 8000 8.00 ps Epot -1317.1269 T 475.6 K 30.0 step/s ETA 0.39 h
20
+ step 9000 9.00 ps Epot -1317.9228 T 507.0 K 30.0 step/s ETA 0.38 h
21
+ step 10000 10.00 ps Epot -1318.6383 T 517.9 K 30.0 step/s ETA 0.37 h
22
+ step 11000 11.00 ps Epot -1318.2756 T 490.6 K 30.0 step/s ETA 0.36 h
23
+ step 12000 12.00 ps Epot -1317.1561 T 502.2 K 30.0 step/s ETA 0.35 h
24
+ step 13000 13.00 ps Epot -1318.5330 T 580.5 K 30.0 step/s ETA 0.34 h
25
+ step 14000 14.00 ps Epot -1317.0668 T 568.4 K 30.0 step/s ETA 0.33 h
26
+ step 15000 15.00 ps Epot -1317.8211 T 587.7 K 30.0 step/s ETA 0.32 h
27
+ step 16000 16.00 ps Epot -1316.9378 T 520.7 K 30.0 step/s ETA 0.32 h
28
+ step 17000 17.00 ps Epot -1317.0502 T 555.8 K 30.0 step/s ETA 0.31 h
29
+ step 18000 18.00 ps Epot -1317.2030 T 538.0 K 30.0 step/s ETA 0.30 h
30
+ step 19000 19.00 ps Epot -1317.3683 T 517.9 K 29.9 step/s ETA 0.29 h
31
+ step 20000 20.00 ps Epot -1316.9489 T 613.8 K 29.9 step/s ETA 0.28 h
32
+ step 21000 21.00 ps Epot -1317.1651 T 485.7 K 29.9 step/s ETA 0.27 h
33
+ step 22000 22.00 ps Epot -1317.4980 T 542.0 K 29.9 step/s ETA 0.26 h
34
+ step 23000 23.00 ps Epot -1317.4367 T 569.5 K 29.9 step/s ETA 0.25 h
35
+ step 24000 24.00 ps Epot -1317.5305 T 558.5 K 29.9 step/s ETA 0.24 h
36
+ step 25000 25.00 ps Epot -1316.8429 T 473.0 K 29.9 step/s ETA 0.23 h
37
+ step 26000 26.00 ps Epot -1317.4332 T 477.4 K 29.9 step/s ETA 0.22 h
38
+ step 27000 27.00 ps Epot -1317.8142 T 579.4 K 29.9 step/s ETA 0.21 h
39
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ket_md_seeds_2026-09-23/w23/surfvac_wateronly_s5_uma_s5_log.json ADDED
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