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  1. .gitattributes +5 -0
  2. ket_md_seeds_2026-09-23/w0/md_stoich_acoh_s1.log +62 -0
  3. ket_md_seeds_2026-09-23/w0/md_stoich_acohonly_s1.log +62 -0
  4. ket_md_seeds_2026-09-23/w0/md_stoich_wateronly_s1.log +62 -0
  5. ket_md_seeds_2026-09-23/w0/md_surfvac_acoh_s1.log +62 -0
  6. ket_md_seeds_2026-09-23/w0/md_surfvac_acohonly_s3.log +62 -0
  7. ket_md_seeds_2026-09-23/w0/stoich_acoh_s1_uma_s1.traj +3 -0
  8. ket_md_seeds_2026-09-23/w0/stoich_acoh_s1_uma_s1_final.extxyz +180 -0
  9. ket_md_seeds_2026-09-23/w0/stoich_acoh_s1_uma_s1_log.json +0 -0
  10. ket_md_seeds_2026-09-23/w0/stoich_acohonly_s1_uma_s1.traj +3 -0
  11. ket_md_seeds_2026-09-23/w0/stoich_acohonly_s1_uma_s1_final.extxyz +162 -0
  12. ket_md_seeds_2026-09-23/w0/stoich_acohonly_s1_uma_s1_log.json +0 -0
  13. ket_md_seeds_2026-09-23/w0/stoich_wateronly_s1_uma_s1.traj +3 -0
  14. ket_md_seeds_2026-09-23/w0/stoich_wateronly_s1_uma_s1_final.extxyz +164 -0
  15. ket_md_seeds_2026-09-23/w0/stoich_wateronly_s1_uma_s1_log.json +0 -0
  16. ket_md_seeds_2026-09-23/w0/surfvac_acoh_s1.extxyz +179 -0
  17. ket_md_seeds_2026-09-23/w0/surfvac_acoh_s1_uma_s1.traj +3 -0
  18. ket_md_seeds_2026-09-23/w0/surfvac_acoh_s1_uma_s1_final.extxyz +179 -0
  19. ket_md_seeds_2026-09-23/w0/surfvac_acoh_s1_uma_s1_log.json +0 -0
  20. ket_md_seeds_2026-09-23/w0/surfvac_acohonly_s3.extxyz +161 -0
  21. ket_md_seeds_2026-09-23/w0/surfvac_acohonly_s3_uma_s3.traj +3 -0
  22. ket_md_seeds_2026-09-23/w0/surfvac_acohonly_s3_uma_s3_final.extxyz +161 -0
  23. ket_md_seeds_2026-09-23/w0/surfvac_acohonly_s3_uma_s3_log.json +0 -0
.gitattributes CHANGED
@@ -61,3 +61,8 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
61
  ket_md_seeds_2026-09-23/stoich_acoh_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/stoich_wateronly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/stoich_acohonly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
 
 
 
 
 
 
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  ket_md_seeds_2026-09-23/stoich_acoh_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/stoich_wateronly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/stoich_acohonly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w0/stoich_acoh_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w0/stoich_acohonly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w0/stoich_wateronly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w0/surfvac_acoh_s1_uma_s1.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
ket_md_seeds_2026-09-23/w0/md_stoich_acoh_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 09:03:39.800000 5078 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 12.958 s, E0 = -1420.5694 eV, natoms = 178
6
+ projected wall time for 50000 steps: 179.97 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 -1420.5694 T 450.8 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1416.9269 T 462.3 K 25.2 step/s ETA 0.54 h
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+ step 2000 2.00 ps Epot -1415.1437 T 444.3 K 24.8 step/s ETA 0.54 h
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+ step 3000 3.00 ps Epot -1416.3551 T 575.8 K 24.5 step/s ETA 0.53 h
15
+ step 4000 4.00 ps Epot -1416.2755 T 579.0 K 24.3 step/s ETA 0.53 h
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+ step 5000 5.00 ps Epot -1416.4900 T 549.1 K 24.2 step/s ETA 0.52 h
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+ step 6000 6.00 ps Epot -1415.9169 T 540.6 K 24.0 step/s ETA 0.51 h
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+ step 7000 7.00 ps Epot -1416.8993 T 593.3 K 23.9 step/s ETA 0.50 h
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+ step 8000 8.00 ps Epot -1415.3492 T 580.1 K 23.9 step/s ETA 0.49 h
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+ step 9000 9.00 ps Epot -1416.1103 T 643.8 K 23.8 step/s ETA 0.48 h
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+ step 10000 10.00 ps Epot -1415.8512 T 488.3 K 23.8 step/s ETA 0.47 h
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+ step 11000 11.00 ps Epot -1417.0421 T 562.4 K 23.8 step/s ETA 0.46 h
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+ step 12000 12.00 ps Epot -1416.5335 T 497.5 K 23.7 step/s ETA 0.44 h
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+ step 13000 13.00 ps Epot -1417.9667 T 506.1 K 23.7 step/s ETA 0.43 h
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+ step 14000 14.00 ps Epot -1416.3563 T 527.2 K 23.7 step/s ETA 0.42 h
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+ step 15000 15.00 ps Epot -1417.8997 T 533.7 K 23.7 step/s ETA 0.41 h
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+ step 16000 16.00 ps Epot -1417.6996 T 598.3 K 23.6 step/s ETA 0.40 h
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+ step 17000 17.00 ps Epot -1416.4526 T 545.8 K 23.6 step/s ETA 0.39 h
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+ step 18000 18.00 ps Epot -1417.0058 T 535.5 K 23.6 step/s ETA 0.38 h
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+ step 19000 19.00 ps Epot -1417.4412 T 497.1 K 23.6 step/s ETA 0.36 h
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+ step 20000 20.00 ps Epot -1418.1499 T 543.0 K 23.6 step/s ETA 0.35 h
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+ step 21000 21.00 ps Epot -1416.2627 T 524.8 K 23.6 step/s ETA 0.34 h
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+ step 22000 22.00 ps Epot -1417.5633 T 501.3 K 23.5 step/s ETA 0.33 h
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+ step 23000 23.00 ps Epot -1416.8189 T 554.5 K 23.5 step/s ETA 0.32 h
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+ step 24000 24.00 ps Epot -1416.9289 T 544.3 K 23.5 step/s ETA 0.31 h
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+ step 25000 25.00 ps Epot -1416.5082 T 554.9 K 23.5 step/s ETA 0.30 h
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+ step 26000 26.00 ps Epot -1416.1860 T 579.0 K 23.5 step/s ETA 0.28 h
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+ step 27000 27.00 ps Epot -1416.1527 T 515.8 K 23.5 step/s ETA 0.27 h
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+ step 28000 28.00 ps Epot -1416.2581 T 570.1 K 23.5 step/s ETA 0.26 h
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+ step 29000 29.00 ps Epot -1415.5120 T 499.9 K 23.5 step/s ETA 0.25 h
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+ step 30000 30.00 ps Epot -1416.2096 T 544.3 K 23.5 step/s ETA 0.24 h
42
+ step 31000 31.00 ps Epot -1416.1405 T 541.1 K 23.5 step/s ETA 0.22 h
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+ step 32000 32.00 ps Epot -1416.0341 T 535.6 K 23.5 step/s ETA 0.21 h
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+ step 33000 33.00 ps Epot -1416.9918 T 574.1 K 23.5 step/s ETA 0.20 h
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+ step 34000 34.00 ps Epot -1416.6485 T 544.4 K 23.5 step/s ETA 0.19 h
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+ step 35000 35.00 ps Epot -1416.7388 T 510.3 K 23.5 step/s ETA 0.18 h
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+ step 36000 36.00 ps Epot -1417.5885 T 552.8 K 23.4 step/s ETA 0.17 h
48
+ step 37000 37.00 ps Epot -1416.9734 T 528.9 K 23.4 step/s ETA 0.15 h
49
+ step 38000 38.00 ps Epot -1416.6714 T 569.0 K 23.4 step/s ETA 0.14 h
50
+ step 39000 39.00 ps Epot -1416.9244 T 609.2 K 23.4 step/s ETA 0.13 h
51
+ step 40000 40.00 ps Epot -1416.7556 T 561.7 K 23.4 step/s ETA 0.12 h
52
+ step 41000 41.00 ps Epot -1415.3951 T 518.9 K 23.4 step/s ETA 0.11 h
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+ step 42000 42.00 ps Epot -1416.9062 T 544.9 K 23.4 step/s ETA 0.10 h
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+ step 43000 43.00 ps Epot -1418.2870 T 565.3 K 23.4 step/s ETA 0.08 h
55
+ step 44000 44.00 ps Epot -1417.8153 T 566.4 K 23.3 step/s ETA 0.07 h
56
+ step 45000 45.00 ps Epot -1417.2862 T 552.6 K 23.3 step/s ETA 0.06 h
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+ step 46000 46.00 ps Epot -1415.9374 T 495.0 K 23.3 step/s ETA 0.05 h
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+ step 47000 47.00 ps Epot -1416.6973 T 569.4 K 23.3 step/s ETA 0.04 h
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+ step 48000 48.00 ps Epot -1416.1575 T 557.0 K 23.3 step/s ETA 0.02 h
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+ step 49000 49.00 ps Epot -1417.4316 T 533.3 K 23.3 step/s ETA 0.01 h
61
+ step 50000 50.00 ps Epot -1417.3905 T 519.1 K 23.3 step/s ETA 0.00 h
62
+ DONE /workspace/seeds/out/stoich_acoh_s1_uma_s1.traj frames=1001 wall=0.60 h
ket_md_seeds_2026-09-23/w0/md_stoich_acohonly_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 10:18:07.387000 5820 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 12.743 s, E0 = -1336.2183 eV, natoms = 160
6
+ projected wall time for 50000 steps: 176.98 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 -1336.2183 T 421.1 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1331.0076 T 469.0 K 26.6 step/s ETA 0.51 h
13
+ step 2000 2.00 ps Epot -1331.7690 T 567.4 K 26.2 step/s ETA 0.51 h
14
+ step 3000 3.00 ps Epot -1330.4318 T 523.1 K 26.0 step/s ETA 0.50 h
15
+ step 4000 4.00 ps Epot -1329.8490 T 517.6 K 26.0 step/s ETA 0.49 h
16
+ step 5000 5.00 ps Epot -1328.3523 T 520.6 K 25.9 step/s ETA 0.48 h
17
+ step 6000 6.00 ps Epot -1329.9922 T 551.2 K 25.9 step/s ETA 0.47 h
18
+ step 7000 7.00 ps Epot -1330.3515 T 592.9 K 25.8 step/s ETA 0.46 h
19
+ step 8000 8.00 ps Epot -1329.9989 T 522.6 K 25.8 step/s ETA 0.45 h
20
+ step 9000 9.00 ps Epot -1329.6336 T 541.5 K 25.7 step/s ETA 0.44 h
21
+ step 10000 10.00 ps Epot -1330.1461 T 603.0 K 25.7 step/s ETA 0.43 h
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+ step 11000 11.00 ps Epot -1330.5712 T 561.0 K 25.7 step/s ETA 0.42 h
23
+ step 12000 12.00 ps Epot -1330.1314 T 530.1 K 25.7 step/s ETA 0.41 h
24
+ step 13000 13.00 ps Epot -1329.9355 T 511.7 K 25.7 step/s ETA 0.40 h
25
+ step 14000 14.00 ps Epot -1330.5796 T 563.6 K 25.6 step/s ETA 0.39 h
26
+ step 15000 15.00 ps Epot -1330.6926 T 549.9 K 25.6 step/s ETA 0.38 h
27
+ step 16000 16.00 ps Epot -1329.7707 T 547.1 K 25.6 step/s ETA 0.37 h
28
+ step 17000 17.00 ps Epot -1330.2631 T 501.3 K 25.6 step/s ETA 0.36 h
29
+ step 18000 18.00 ps Epot -1329.8846 T 509.6 K 25.6 step/s ETA 0.35 h
30
+ step 19000 19.00 ps Epot -1329.6854 T 515.5 K 25.6 step/s ETA 0.34 h
31
+ step 20000 20.00 ps Epot -1329.2337 T 490.6 K 25.6 step/s ETA 0.33 h
32
+ step 21000 21.00 ps Epot -1328.8860 T 521.4 K 25.6 step/s ETA 0.31 h
33
+ step 22000 22.00 ps Epot -1330.3159 T 574.8 K 25.6 step/s ETA 0.30 h
34
+ step 23000 23.00 ps Epot -1330.7175 T 554.1 K 25.6 step/s ETA 0.29 h
35
+ step 24000 24.00 ps Epot -1329.3919 T 520.8 K 25.6 step/s ETA 0.28 h
36
+ step 25000 25.00 ps Epot -1329.7248 T 508.7 K 25.6 step/s ETA 0.27 h
37
+ step 26000 26.00 ps Epot -1330.2074 T 586.5 K 25.6 step/s ETA 0.26 h
38
+ step 27000 27.00 ps Epot -1330.0426 T 604.6 K 25.6 step/s ETA 0.25 h
39
+ step 28000 28.00 ps Epot -1329.9989 T 517.4 K 25.6 step/s ETA 0.24 h
40
+ step 29000 29.00 ps Epot -1329.9706 T 506.2 K 25.6 step/s ETA 0.23 h
41
+ step 30000 30.00 ps Epot -1329.9496 T 494.1 K 25.6 step/s ETA 0.22 h
42
+ step 31000 31.00 ps Epot -1329.9103 T 581.7 K 25.6 step/s ETA 0.21 h
43
+ step 32000 32.00 ps Epot -1329.7932 T 537.2 K 25.6 step/s ETA 0.20 h
44
+ step 33000 33.00 ps Epot -1329.3886 T 531.3 K 25.6 step/s ETA 0.18 h
45
+ step 34000 34.00 ps Epot -1329.1151 T 496.9 K 25.6 step/s ETA 0.17 h
46
+ step 35000 35.00 ps Epot -1330.3947 T 572.9 K 25.6 step/s ETA 0.16 h
47
+ step 36000 36.00 ps Epot -1330.4418 T 545.2 K 25.6 step/s ETA 0.15 h
48
+ step 37000 37.00 ps Epot -1330.4613 T 586.2 K 25.6 step/s ETA 0.14 h
49
+ step 38000 38.00 ps Epot -1330.1475 T 576.7 K 25.6 step/s ETA 0.13 h
50
+ step 39000 39.00 ps Epot -1330.0436 T 576.1 K 25.6 step/s ETA 0.12 h
51
+ step 40000 40.00 ps Epot -1330.1424 T 566.6 K 25.6 step/s ETA 0.11 h
52
+ step 41000 41.00 ps Epot -1328.9779 T 564.6 K 25.6 step/s ETA 0.10 h
53
+ step 42000 42.00 ps Epot -1330.6672 T 500.8 K 25.6 step/s ETA 0.09 h
54
+ step 43000 43.00 ps Epot -1329.6031 T 513.3 K 25.5 step/s ETA 0.08 h
55
+ step 44000 44.00 ps Epot -1330.7026 T 501.6 K 25.5 step/s ETA 0.07 h
56
+ step 45000 45.00 ps Epot -1330.5178 T 498.9 K 25.5 step/s ETA 0.05 h
57
+ step 46000 46.00 ps Epot -1329.3925 T 512.4 K 25.5 step/s ETA 0.04 h
58
+ step 47000 47.00 ps Epot -1329.8276 T 538.0 K 25.5 step/s ETA 0.03 h
59
+ step 48000 48.00 ps Epot -1329.8207 T 549.3 K 25.5 step/s ETA 0.02 h
60
+ step 49000 49.00 ps Epot -1329.7378 T 487.3 K 25.5 step/s ETA 0.01 h
61
+ step 50000 50.00 ps Epot -1329.7919 T 601.0 K 25.5 step/s ETA 0.00 h
62
+ DONE /workspace/seeds/out/stoich_acohonly_s1_uma_s1.traj frames=1001 wall=0.54 h
ket_md_seeds_2026-09-23/w0/md_stoich_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 09:39:53.276000 5324 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 12.838 s, E0 = -1326.3979 eV, natoms = 162
6
+ projected wall time for 50000 steps: 178.30 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 -1326.3979 T 425.9 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1322.8024 T 465.8 K 25.8 step/s ETA 0.53 h
13
+ step 2000 2.00 ps Epot -1322.4794 T 477.3 K 25.5 step/s ETA 0.52 h
14
+ step 3000 3.00 ps Epot -1321.5301 T 538.2 K 25.3 step/s ETA 0.52 h
15
+ step 4000 4.00 ps Epot -1323.5282 T 601.9 K 25.3 step/s ETA 0.50 h
16
+ step 5000 5.00 ps Epot -1322.3441 T 605.9 K 25.3 step/s ETA 0.49 h
17
+ step 6000 6.00 ps Epot -1322.4717 T 663.5 K 25.3 step/s ETA 0.48 h
18
+ step 7000 7.00 ps Epot -1322.3487 T 558.6 K 25.2 step/s ETA 0.47 h
19
+ step 8000 8.00 ps Epot -1323.1166 T 537.0 K 25.2 step/s ETA 0.46 h
20
+ step 9000 9.00 ps Epot -1322.4841 T 518.4 K 25.2 step/s ETA 0.45 h
21
+ step 10000 10.00 ps Epot -1322.3535 T 515.8 K 25.2 step/s ETA 0.44 h
22
+ step 11000 11.00 ps Epot -1324.4179 T 527.8 K 25.2 step/s ETA 0.43 h
23
+ step 12000 12.00 ps Epot -1323.0781 T 574.3 K 25.2 step/s ETA 0.42 h
24
+ step 13000 13.00 ps Epot -1323.4183 T 585.0 K 25.1 step/s ETA 0.41 h
25
+ step 14000 14.00 ps Epot -1322.2609 T 583.6 K 25.1 step/s ETA 0.40 h
26
+ step 15000 15.00 ps Epot -1321.6669 T 501.5 K 25.1 step/s ETA 0.39 h
27
+ step 16000 16.00 ps Epot -1322.7003 T 493.5 K 25.1 step/s ETA 0.38 h
28
+ step 17000 17.00 ps Epot -1323.5148 T 562.1 K 25.1 step/s ETA 0.36 h
29
+ step 18000 18.00 ps Epot -1322.1857 T 522.3 K 25.1 step/s ETA 0.35 h
30
+ step 19000 19.00 ps Epot -1322.1103 T 458.7 K 25.1 step/s ETA 0.34 h
31
+ step 20000 20.00 ps Epot -1321.9918 T 495.4 K 25.1 step/s ETA 0.33 h
32
+ step 21000 21.00 ps Epot -1322.7392 T 539.3 K 25.1 step/s ETA 0.32 h
33
+ step 22000 22.00 ps Epot -1323.3571 T 629.1 K 25.1 step/s ETA 0.31 h
34
+ step 23000 23.00 ps Epot -1322.1287 T 591.9 K 25.1 step/s ETA 0.30 h
35
+ step 24000 24.00 ps Epot -1323.4079 T 542.8 K 25.1 step/s ETA 0.29 h
36
+ step 25000 25.00 ps Epot -1323.7356 T 523.4 K 25.1 step/s ETA 0.28 h
37
+ step 26000 26.00 ps Epot -1323.2037 T 544.4 K 25.1 step/s ETA 0.27 h
38
+ step 27000 27.00 ps Epot -1322.7721 T 469.4 K 25.1 step/s ETA 0.25 h
39
+ step 28000 28.00 ps Epot -1322.2205 T 582.6 K 25.1 step/s ETA 0.24 h
40
+ step 29000 29.00 ps Epot -1323.3163 T 540.0 K 25.1 step/s ETA 0.23 h
41
+ step 30000 30.00 ps Epot -1322.7321 T 514.1 K 25.1 step/s ETA 0.22 h
42
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43
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44
+ step 33000 33.00 ps Epot -1322.2575 T 498.0 K 25.1 step/s ETA 0.19 h
45
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46
+ step 35000 35.00 ps Epot -1322.2347 T 545.7 K 25.1 step/s ETA 0.17 h
47
+ step 36000 36.00 ps Epot -1321.1519 T 497.8 K 25.1 step/s ETA 0.15 h
48
+ step 37000 37.00 ps Epot -1321.6806 T 507.5 K 25.1 step/s ETA 0.14 h
49
+ step 38000 38.00 ps Epot -1322.8331 T 489.3 K 25.1 step/s ETA 0.13 h
50
+ step 39000 39.00 ps Epot -1322.8249 T 581.7 K 25.1 step/s ETA 0.12 h
51
+ step 40000 40.00 ps Epot -1323.1105 T 586.9 K 25.1 step/s ETA 0.11 h
52
+ step 41000 41.00 ps Epot -1322.5196 T 529.5 K 25.1 step/s ETA 0.10 h
53
+ step 42000 42.00 ps Epot -1321.8600 T 514.3 K 25.1 step/s ETA 0.09 h
54
+ step 43000 43.00 ps Epot -1322.8057 T 598.8 K 25.1 step/s ETA 0.08 h
55
+ step 44000 44.00 ps Epot -1322.2538 T 564.9 K 25.1 step/s ETA 0.07 h
56
+ step 45000 45.00 ps Epot -1322.3817 T 505.1 K 25.1 step/s ETA 0.06 h
57
+ step 46000 46.00 ps Epot -1322.2138 T 444.0 K 25.1 step/s ETA 0.04 h
58
+ step 47000 47.00 ps Epot -1322.9355 T 579.2 K 25.1 step/s ETA 0.03 h
59
+ step 48000 48.00 ps Epot -1322.5561 T 558.5 K 25.1 step/s ETA 0.02 h
60
+ step 49000 49.00 ps Epot -1323.8550 T 545.9 K 25.1 step/s ETA 0.01 h
61
+ step 50000 50.00 ps Epot -1323.2492 T 548.5 K 25.1 step/s ETA 0.00 h
62
+ DONE /workspace/seeds/out/stoich_wateronly_s1_uma_s1.traj frames=1001 wall=0.55 h
ket_md_seeds_2026-09-23/w0/md_surfvac_acoh_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 11:10:10.398000 6522 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 12.885 s, E0 = -1411.6538 eV, natoms = 177
6
+ projected wall time for 50000 steps: 178.96 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 -1411.6538 T 452.9 K 0.0 step/s ETA nan h
12
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13
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14
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15
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16
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17
+ step 6000 6.00 ps Epot -1406.6557 T 556.9 K 24.7 step/s ETA 0.50 h
18
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19
+ step 8000 8.00 ps Epot -1410.3548 T 620.9 K 24.5 step/s ETA 0.48 h
20
+ step 9000 9.00 ps Epot -1409.4345 T 548.2 K 24.3 step/s ETA 0.47 h
21
+ step 10000 10.00 ps Epot -1409.7938 T 561.7 K 24.2 step/s ETA 0.46 h
22
+ step 11000 11.00 ps Epot -1410.4284 T 622.0 K 24.2 step/s ETA 0.45 h
23
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24
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25
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26
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27
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28
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29
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30
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31
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32
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33
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34
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35
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36
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37
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38
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39
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40
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41
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42
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43
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44
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45
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46
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47
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48
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49
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50
+ step 39000 39.00 ps Epot -1411.7583 T 586.8 K 23.3 step/s ETA 0.13 h
51
+ step 40000 40.00 ps Epot -1411.9192 T 527.5 K 23.3 step/s ETA 0.12 h
52
+ step 41000 41.00 ps Epot -1410.8054 T 502.5 K 23.3 step/s ETA 0.11 h
53
+ step 42000 42.00 ps Epot -1411.6429 T 499.7 K 23.3 step/s ETA 0.10 h
54
+ step 43000 43.00 ps Epot -1411.5012 T 521.3 K 23.3 step/s ETA 0.08 h
55
+ step 44000 44.00 ps Epot -1410.6181 T 562.5 K 23.3 step/s ETA 0.07 h
56
+ step 45000 45.00 ps Epot -1410.8275 T 552.2 K 23.3 step/s ETA 0.06 h
57
+ step 46000 46.00 ps Epot -1411.4431 T 545.7 K 23.3 step/s ETA 0.05 h
58
+ step 47000 47.00 ps Epot -1412.0226 T 631.7 K 23.3 step/s ETA 0.04 h
59
+ step 48000 48.00 ps Epot -1411.3848 T 535.6 K 23.3 step/s ETA 0.02 h
60
+ step 49000 49.00 ps Epot -1411.5269 T 575.9 K 23.3 step/s ETA 0.01 h
61
+ step 50000 50.00 ps Epot -1411.3015 T 565.4 K 23.3 step/s ETA 0.00 h
62
+ DONE /workspace/seeds/out/surfvac_acoh_s1_uma_s1.traj frames=1001 wall=0.60 h
ket_md_seeds_2026-09-23/w0/md_surfvac_acohonly_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 11:46:18.486000 6789 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 12.854 s, E0 = -1327.1711 eV, natoms = 159
6
+ projected wall time for 50000 steps: 178.53 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
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+ step 50000 50.00 ps Epot -1325.5679 T 535.3 K 25.7 step/s ETA 0.00 h
62
+ DONE /workspace/seeds/out/surfvac_acohonly_s3_uma_s3.traj frames=1001 wall=0.54 h
ket_md_seeds_2026-09-23/w0/stoich_acoh_s1_uma_s1.traj ADDED
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ket_md_seeds_2026-09-23/w0/surfvac_acohonly_s3_uma_s3_log.json ADDED
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