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  1. .gitattributes +3 -0
  2. ket_md_seeds_2026-09-23/w21/md_stoich_wateronly_s3.log +62 -0
  3. ket_md_seeds_2026-09-23/w21/md_surfvac_wateronly_s1.log +62 -0
  4. ket_md_seeds_2026-09-23/w21/md_surfvac_wateronly_s4.log +62 -0
  5. ket_md_seeds_2026-09-23/w21/stoich_wateronly_s3.extxyz +164 -0
  6. ket_md_seeds_2026-09-23/w21/stoich_wateronly_s3_uma_s3.traj +3 -0
  7. ket_md_seeds_2026-09-23/w21/stoich_wateronly_s3_uma_s3_final.extxyz +164 -0
  8. ket_md_seeds_2026-09-23/w21/stoich_wateronly_s3_uma_s3_log.json +0 -0
  9. ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s1.extxyz +163 -0
  10. ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s1_uma_s1.traj +3 -0
  11. ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s1_uma_s1_final.extxyz +163 -0
  12. ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s1_uma_s1_log.json +0 -0
  13. ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s4.extxyz +163 -0
  14. ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s4_uma_s4.traj +3 -0
  15. ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s4_uma_s4_final.extxyz +163 -0
  16. ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s4_uma_s4_log.json +0 -0
.gitattributes CHANGED
@@ -88,3 +88,6 @@ ket_md_seeds_2026-09-23/w21/stoich_wateronly_s5_uma_s5.traj filter=lfs diff=lfs
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  ket_md_seeds_2026-09-23/w21/surfvac_acoh_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w20/stoich_acoh_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w20/surfvac_acoh_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
 
 
 
 
88
  ket_md_seeds_2026-09-23/w21/surfvac_acoh_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
89
  ket_md_seeds_2026-09-23/w20/stoich_acoh_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
90
  ket_md_seeds_2026-09-23/w20/surfvac_acoh_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
91
+ ket_md_seeds_2026-09-23/w21/stoich_wateronly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
92
+ ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
ket_md_seeds_2026-09-23/w21/md_stoich_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 15:26:02.012000 7152 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 50.014 s, E0 = -1327.1264 eV, natoms = 162
6
+ projected wall time for 50000 steps: 694.65 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 -1327.1264 T 534.7 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1322.1170 T 463.3 K 16.9 step/s ETA 0.80 h
13
+ step 2000 2.00 ps Epot -1322.2513 T 542.0 K 16.8 step/s ETA 0.79 h
14
+ step 3000 3.00 ps Epot -1322.4359 T 525.2 K 16.8 step/s ETA 0.78 h
15
+ step 4000 4.00 ps Epot -1322.7439 T 481.6 K 16.8 step/s ETA 0.76 h
16
+ step 5000 5.00 ps Epot -1322.6106 T 507.0 K 16.8 step/s ETA 0.74 h
17
+ step 6000 6.00 ps Epot -1323.4500 T 518.4 K 16.9 step/s ETA 0.72 h
18
+ step 7000 7.00 ps Epot -1322.4521 T 606.6 K 16.9 step/s ETA 0.71 h
19
+ step 8000 8.00 ps Epot -1323.3163 T 528.9 K 16.9 step/s ETA 0.69 h
20
+ step 9000 9.00 ps Epot -1323.3010 T 551.8 K 16.9 step/s ETA 0.67 h
21
+ step 10000 10.00 ps Epot -1322.6299 T 521.4 K 16.9 step/s ETA 0.66 h
22
+ step 11000 11.00 ps Epot -1322.2866 T 496.6 K 16.9 step/s ETA 0.64 h
23
+ step 12000 12.00 ps Epot -1323.7880 T 569.2 K 16.9 step/s ETA 0.62 h
24
+ step 13000 13.00 ps Epot -1323.4588 T 511.0 K 16.9 step/s ETA 0.61 h
25
+ step 14000 14.00 ps Epot -1322.7782 T 583.7 K 16.9 step/s ETA 0.59 h
26
+ step 15000 15.00 ps Epot -1322.1789 T 575.2 K 16.9 step/s ETA 0.58 h
27
+ step 16000 16.00 ps Epot -1322.3372 T 482.7 K 16.8 step/s ETA 0.56 h
28
+ step 17000 17.00 ps Epot -1322.2966 T 521.1 K 16.8 step/s ETA 0.55 h
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+ step 18000 18.00 ps Epot -1322.4227 T 475.1 K 16.8 step/s ETA 0.53 h
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+ step 19000 19.00 ps Epot -1322.8585 T 557.6 K 16.7 step/s ETA 0.51 h
31
+ step 20000 20.00 ps Epot -1322.5198 T 496.6 K 16.7 step/s ETA 0.50 h
32
+ step 21000 21.00 ps Epot -1323.4623 T 498.4 K 16.7 step/s ETA 0.48 h
33
+ step 22000 22.00 ps Epot -1322.4933 T 553.8 K 16.7 step/s ETA 0.47 h
34
+ step 23000 23.00 ps Epot -1321.1257 T 508.5 K 16.7 step/s ETA 0.45 h
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+ step 24000 24.00 ps Epot -1323.1891 T 527.8 K 16.6 step/s ETA 0.43 h
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+ step 25000 25.00 ps Epot -1324.2336 T 581.6 K 16.6 step/s ETA 0.42 h
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+ step 26000 26.00 ps Epot -1322.2101 T 546.7 K 16.6 step/s ETA 0.40 h
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+ step 27000 27.00 ps Epot -1322.5723 T 604.7 K 16.6 step/s ETA 0.38 h
39
+ step 28000 28.00 ps Epot -1322.5153 T 578.8 K 16.6 step/s ETA 0.37 h
40
+ step 29000 29.00 ps Epot -1322.8166 T 593.6 K 16.6 step/s ETA 0.35 h
41
+ step 30000 30.00 ps Epot -1321.8193 T 510.0 K 16.6 step/s ETA 0.33 h
42
+ step 31000 31.00 ps Epot -1321.7322 T 533.1 K 16.6 step/s ETA 0.32 h
43
+ step 32000 32.00 ps Epot -1322.2079 T 564.3 K 16.6 step/s ETA 0.30 h
44
+ step 33000 33.00 ps Epot -1322.3599 T 553.7 K 16.6 step/s ETA 0.28 h
45
+ step 34000 34.00 ps Epot -1322.3867 T 495.5 K 16.6 step/s ETA 0.27 h
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+ step 35000 35.00 ps Epot -1322.7731 T 610.2 K 16.6 step/s ETA 0.25 h
47
+ step 36000 36.00 ps Epot -1323.6638 T 489.5 K 16.6 step/s ETA 0.23 h
48
+ step 37000 37.00 ps Epot -1321.4718 T 498.3 K 16.6 step/s ETA 0.22 h
49
+ step 38000 38.00 ps Epot -1322.6124 T 622.3 K 16.6 step/s ETA 0.20 h
50
+ step 39000 39.00 ps Epot -1321.9424 T 538.6 K 16.6 step/s ETA 0.18 h
51
+ step 40000 40.00 ps Epot -1323.7603 T 582.5 K 16.6 step/s ETA 0.17 h
52
+ step 41000 41.00 ps Epot -1322.7644 T 595.1 K 16.6 step/s ETA 0.15 h
53
+ step 42000 42.00 ps Epot -1322.7273 T 611.3 K 16.6 step/s ETA 0.13 h
54
+ step 43000 43.00 ps Epot -1323.6272 T 583.6 K 16.6 step/s ETA 0.12 h
55
+ step 44000 44.00 ps Epot -1322.4291 T 528.2 K 16.6 step/s ETA 0.10 h
56
+ step 45000 45.00 ps Epot -1323.9113 T 505.9 K 16.6 step/s ETA 0.08 h
57
+ step 46000 46.00 ps Epot -1321.6729 T 534.8 K 16.6 step/s ETA 0.07 h
58
+ step 47000 47.00 ps Epot -1321.5147 T 620.2 K 16.6 step/s ETA 0.05 h
59
+ step 48000 48.00 ps Epot -1322.9751 T 625.1 K 16.6 step/s ETA 0.03 h
60
+ step 49000 49.00 ps Epot -1323.2249 T 543.6 K 16.6 step/s ETA 0.02 h
61
+ step 50000 50.00 ps Epot -1323.3369 T 539.3 K 16.6 step/s ETA 0.00 h
62
+ DONE /workspace/seeds/out/stoich_wateronly_s3_uma_s3.traj frames=1001 wall=0.84 h
ket_md_seeds_2026-09-23/w21/md_surfvac_wateronly_s1.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 14:35:12.650000 6477 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 53.933 s, E0 = -1317.4356 eV, natoms = 161
6
+ projected wall time for 50000 steps: 749.06 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 -1317.4356 T 419.4 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1316.2529 T 575.8 K 16.9 step/s ETA 0.81 h
13
+ step 2000 2.00 ps Epot -1317.4649 T 599.3 K 16.6 step/s ETA 0.80 h
14
+ step 3000 3.00 ps Epot -1316.8423 T 569.7 K 16.4 step/s ETA 0.79 h
15
+ step 4000 4.00 ps Epot -1318.1410 T 581.7 K 16.3 step/s ETA 0.78 h
16
+ step 5000 5.00 ps Epot -1318.2557 T 498.3 K 16.3 step/s ETA 0.77 h
17
+ step 6000 6.00 ps Epot -1318.7114 T 547.0 K 16.3 step/s ETA 0.75 h
18
+ step 7000 7.00 ps Epot -1317.3548 T 542.8 K 16.3 step/s ETA 0.73 h
19
+ step 8000 8.00 ps Epot -1316.8329 T 501.8 K 16.4 step/s ETA 0.71 h
20
+ step 9000 9.00 ps Epot -1317.7515 T 606.3 K 16.5 step/s ETA 0.69 h
21
+ step 10000 10.00 ps Epot -1317.8622 T 585.7 K 16.5 step/s ETA 0.67 h
22
+ step 11000 11.00 ps Epot -1317.5147 T 586.5 K 16.5 step/s ETA 0.66 h
23
+ step 12000 12.00 ps Epot -1317.8003 T 513.7 K 16.5 step/s ETA 0.64 h
24
+ step 13000 13.00 ps Epot -1315.9317 T 516.7 K 16.5 step/s ETA 0.62 h
25
+ step 14000 14.00 ps Epot -1316.8763 T 536.1 K 16.5 step/s ETA 0.61 h
26
+ step 15000 15.00 ps Epot -1318.2438 T 648.0 K 16.5 step/s ETA 0.59 h
27
+ step 16000 16.00 ps Epot -1316.8514 T 566.8 K 16.5 step/s ETA 0.57 h
28
+ step 17000 17.00 ps Epot -1318.1451 T 547.6 K 16.5 step/s ETA 0.55 h
29
+ step 18000 18.00 ps Epot -1318.1969 T 501.0 K 16.5 step/s ETA 0.54 h
30
+ step 19000 19.00 ps Epot -1317.9636 T 619.7 K 16.5 step/s ETA 0.52 h
31
+ step 20000 20.00 ps Epot -1317.3513 T 570.4 K 16.5 step/s ETA 0.50 h
32
+ step 21000 21.00 ps Epot -1318.4951 T 614.6 K 16.5 step/s ETA 0.49 h
33
+ step 22000 22.00 ps Epot -1317.0188 T 549.5 K 16.5 step/s ETA 0.47 h
34
+ step 23000 23.00 ps Epot -1317.4689 T 548.8 K 16.5 step/s ETA 0.45 h
35
+ step 24000 24.00 ps Epot -1317.8379 T 487.1 K 16.5 step/s ETA 0.44 h
36
+ step 25000 25.00 ps Epot -1317.2909 T 500.2 K 16.6 step/s ETA 0.42 h
37
+ step 26000 26.00 ps Epot -1316.4342 T 537.6 K 16.6 step/s ETA 0.40 h
38
+ step 27000 27.00 ps Epot -1318.2117 T 560.1 K 16.6 step/s ETA 0.38 h
39
+ step 28000 28.00 ps Epot -1316.6190 T 513.4 K 16.6 step/s ETA 0.37 h
40
+ step 29000 29.00 ps Epot -1316.9727 T 501.6 K 16.6 step/s ETA 0.35 h
41
+ step 30000 30.00 ps Epot -1318.0325 T 552.0 K 16.7 step/s ETA 0.33 h
42
+ step 31000 31.00 ps Epot -1316.8020 T 568.2 K 16.7 step/s ETA 0.32 h
43
+ step 32000 32.00 ps Epot -1317.0852 T 535.0 K 16.7 step/s ETA 0.30 h
44
+ step 33000 33.00 ps Epot -1316.9268 T 530.9 K 16.7 step/s ETA 0.28 h
45
+ step 34000 34.00 ps Epot -1317.0511 T 576.9 K 16.7 step/s ETA 0.27 h
46
+ step 35000 35.00 ps Epot -1317.5053 T 498.1 K 16.7 step/s ETA 0.25 h
47
+ step 36000 36.00 ps Epot -1317.1259 T 560.9 K 16.8 step/s ETA 0.23 h
48
+ step 37000 37.00 ps Epot -1316.1958 T 530.2 K 16.8 step/s ETA 0.22 h
49
+ step 38000 38.00 ps Epot -1315.5234 T 568.2 K 16.8 step/s ETA 0.20 h
50
+ step 39000 39.00 ps Epot -1317.1377 T 529.8 K 16.8 step/s ETA 0.18 h
51
+ step 40000 40.00 ps Epot -1315.8639 T 470.0 K 16.8 step/s ETA 0.17 h
52
+ step 41000 41.00 ps Epot -1317.6203 T 577.4 K 16.8 step/s ETA 0.15 h
53
+ step 42000 42.00 ps Epot -1317.2036 T 513.7 K 16.8 step/s ETA 0.13 h
54
+ step 43000 43.00 ps Epot -1316.1816 T 477.0 K 16.8 step/s ETA 0.12 h
55
+ step 44000 44.00 ps Epot -1317.6093 T 526.1 K 16.8 step/s ETA 0.10 h
56
+ step 45000 45.00 ps Epot -1317.0320 T 472.0 K 16.8 step/s ETA 0.08 h
57
+ step 46000 46.00 ps Epot -1318.2405 T 510.5 K 16.8 step/s ETA 0.07 h
58
+ step 47000 47.00 ps Epot -1316.9425 T 476.9 K 16.8 step/s ETA 0.05 h
59
+ step 48000 48.00 ps Epot -1317.1212 T 477.1 K 16.8 step/s ETA 0.03 h
60
+ step 49000 49.00 ps Epot -1317.9450 T 502.6 K 16.8 step/s ETA 0.02 h
61
+ step 50000 50.00 ps Epot -1318.4076 T 545.2 K 16.8 step/s ETA 0.00 h
62
+ DONE /workspace/seeds/out/surfvac_wateronly_s1_uma_s1.traj frames=1001 wall=0.83 h
ket_md_seeds_2026-09-23/w21/md_surfvac_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 16:17:36.009000 7767 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 52.505 s, E0 = -1318.2346 eV, natoms = 161
6
+ projected wall time for 50000 steps: 729.24 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 -1318.2346 T 550.1 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1317.3620 T 536.2 K 16.9 step/s ETA 0.80 h
13
+ step 2000 2.00 ps Epot -1317.3542 T 587.1 K 16.8 step/s ETA 0.79 h
14
+ step 3000 3.00 ps Epot -1317.3196 T 503.4 K 16.7 step/s ETA 0.78 h
15
+ step 4000 4.00 ps Epot -1317.7384 T 568.5 K 16.7 step/s ETA 0.77 h
16
+ step 5000 5.00 ps Epot -1317.8016 T 578.1 K 16.6 step/s ETA 0.75 h
17
+ step 6000 6.00 ps Epot -1317.2475 T 531.4 K 16.6 step/s ETA 0.73 h
18
+ step 7000 7.00 ps Epot -1316.5539 T 509.7 K 16.7 step/s ETA 0.72 h
19
+ step 8000 8.00 ps Epot -1317.0516 T 521.9 K 16.6 step/s ETA 0.70 h
20
+ step 9000 9.00 ps Epot -1317.5478 T 560.3 K 16.6 step/s ETA 0.68 h
21
+ step 10000 10.00 ps Epot -1317.1188 T 515.3 K 16.6 step/s ETA 0.67 h
22
+ step 11000 11.00 ps Epot -1317.1463 T 564.1 K 16.6 step/s ETA 0.65 h
23
+ step 12000 12.00 ps Epot -1316.4996 T 592.5 K 16.7 step/s ETA 0.63 h
24
+ step 13000 13.00 ps Epot -1317.0715 T 611.1 K 16.7 step/s ETA 0.62 h
25
+ step 14000 14.00 ps Epot -1316.6110 T 530.4 K 16.7 step/s ETA 0.60 h
26
+ step 15000 15.00 ps Epot -1317.3864 T 530.4 K 16.7 step/s ETA 0.58 h
27
+ step 16000 16.00 ps Epot -1318.1367 T 600.4 K 16.7 step/s ETA 0.56 h
28
+ step 17000 17.00 ps Epot -1317.9877 T 537.8 K 16.8 step/s ETA 0.55 h
29
+ step 18000 18.00 ps Epot -1318.6227 T 545.0 K 16.8 step/s ETA 0.53 h
30
+ step 19000 19.00 ps Epot -1317.7378 T 477.6 K 16.8 step/s ETA 0.51 h
31
+ step 20000 20.00 ps Epot -1317.4094 T 587.8 K 16.9 step/s ETA 0.49 h
32
+ step 21000 21.00 ps Epot -1317.9149 T 599.9 K 16.9 step/s ETA 0.48 h
33
+ step 22000 22.00 ps Epot -1317.1341 T 547.2 K 16.9 step/s ETA 0.46 h
34
+ step 23000 23.00 ps Epot -1317.6392 T 533.0 K 16.8 step/s ETA 0.45 h
35
+ step 24000 24.00 ps Epot -1318.2291 T 519.1 K 16.8 step/s ETA 0.43 h
36
+ step 25000 25.00 ps Epot -1317.8460 T 509.7 K 16.8 step/s ETA 0.41 h
37
+ step 26000 26.00 ps Epot -1317.1253 T 532.3 K 16.8 step/s ETA 0.40 h
38
+ step 27000 27.00 ps Epot -1317.0519 T 607.2 K 16.7 step/s ETA 0.38 h
39
+ step 28000 28.00 ps Epot -1315.5601 T 548.3 K 16.7 step/s ETA 0.37 h
40
+ step 29000 29.00 ps Epot -1316.5626 T 507.6 K 16.7 step/s ETA 0.35 h
41
+ step 30000 30.00 ps Epot -1317.0551 T 621.1 K 16.7 step/s ETA 0.33 h
42
+ step 31000 31.00 ps Epot -1316.4287 T 473.6 K 16.8 step/s ETA 0.31 h
43
+ step 32000 32.00 ps Epot -1317.9251 T 580.7 K 16.8 step/s ETA 0.30 h
44
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ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s4_uma_s4_log.json ADDED
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