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  1. .gitattributes +3 -0
  2. ket_md_seeds_2026-09-23/w24/md_stoich_acohonly_s4.log +62 -0
  3. ket_md_seeds_2026-09-23/w24/md_surfvac_acohonly_s2.log +66 -0
  4. ket_md_seeds_2026-09-23/w24/md_surfvac_acohonly_s5.log +62 -0
  5. ket_md_seeds_2026-09-23/w24/stoich_acohonly_s4.extxyz +162 -0
  6. ket_md_seeds_2026-09-23/w24/stoich_acohonly_s4_uma_s4.traj +3 -0
  7. ket_md_seeds_2026-09-23/w24/stoich_acohonly_s4_uma_s4_final.extxyz +162 -0
  8. ket_md_seeds_2026-09-23/w24/stoich_acohonly_s4_uma_s4_log.json +0 -0
  9. ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s2.extxyz +161 -0
  10. ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s2_uma_s2.traj +3 -0
  11. ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s2_uma_s2_final.extxyz +161 -0
  12. ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s2_uma_s2_log.json +0 -0
  13. ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s5.extxyz +161 -0
  14. ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s5_uma_s5.traj +3 -0
  15. ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s5_uma_s5_final.extxyz +161 -0
  16. ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s5_uma_s5_log.json +0 -0
.gitattributes CHANGED
@@ -77,3 +77,6 @@ ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s4_uma_s4.traj filter=lfs diff=lfs m
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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
 
 
 
 
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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
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+ ket_md_seeds_2026-09-23/w24/stoich_acohonly_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s5_uma_s5.traj filter=lfs diff=lfs merge=lfs -text
ket_md_seeds_2026-09-23/w24/md_stoich_acohonly_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 12:47:26.486000 5496 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 30.453 s, E0 = -1334.8793 eV, natoms = 160
6
+ projected wall time for 50000 steps: 422.96 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 -1334.8793 T 545.3 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1331.5437 T 430.4 K 30.6 step/s ETA 0.44 h
13
+ step 2000 2.00 ps Epot -1330.3439 T 550.3 K 30.8 step/s ETA 0.43 h
14
+ step 3000 3.00 ps Epot -1328.7260 T 534.0 K 31.2 step/s ETA 0.42 h
15
+ step 4000 4.00 ps Epot -1329.7003 T 583.0 K 31.3 step/s ETA 0.41 h
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+ step 5000 5.00 ps Epot -1330.2460 T 554.1 K 31.3 step/s ETA 0.40 h
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+ step 6000 6.00 ps Epot -1330.6845 T 557.8 K 31.3 step/s ETA 0.39 h
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+ step 7000 7.00 ps Epot -1329.9801 T 551.8 K 31.3 step/s ETA 0.38 h
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+ step 8000 8.00 ps Epot -1330.3033 T 575.7 K 31.2 step/s ETA 0.37 h
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+ step 9000 9.00 ps Epot -1330.6265 T 619.4 K 31.2 step/s ETA 0.36 h
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+ step 10000 10.00 ps Epot -1330.1554 T 625.9 K 31.2 step/s ETA 0.36 h
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+ step 11000 11.00 ps Epot -1331.1150 T 555.7 K 31.2 step/s ETA 0.35 h
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+ step 12000 12.00 ps Epot -1330.3991 T 471.4 K 31.2 step/s ETA 0.34 h
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+ step 13000 13.00 ps Epot -1330.6608 T 517.6 K 30.8 step/s ETA 0.33 h
25
+ step 14000 14.00 ps Epot -1330.7034 T 534.2 K 30.3 step/s ETA 0.33 h
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+ step 15000 15.00 ps Epot -1330.8105 T 521.5 K 29.8 step/s ETA 0.33 h
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+ step 16000 16.00 ps Epot -1329.7836 T 554.4 K 29.3 step/s ETA 0.32 h
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+ step 17000 17.00 ps Epot -1330.2420 T 545.9 K 29.0 step/s ETA 0.32 h
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+ step 18000 18.00 ps Epot -1329.8052 T 504.1 K 28.7 step/s ETA 0.31 h
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+ step 19000 19.00 ps Epot -1330.4600 T 534.2 K 28.6 step/s ETA 0.30 h
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+ step 20000 20.00 ps Epot -1331.4131 T 563.2 K 28.4 step/s ETA 0.29 h
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+ step 21000 21.00 ps Epot -1330.1597 T 471.6 K 28.4 step/s ETA 0.28 h
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+ step 22000 22.00 ps Epot -1330.5376 T 519.8 K 28.3 step/s ETA 0.27 h
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+ step 23000 23.00 ps Epot -1329.0581 T 535.5 K 28.3 step/s ETA 0.27 h
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+ step 24000 24.00 ps Epot -1330.2966 T 568.0 K 28.3 step/s ETA 0.26 h
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+ step 25000 25.00 ps Epot -1329.3074 T 527.7 K 28.3 step/s ETA 0.25 h
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+ step 26000 26.00 ps Epot -1330.4013 T 528.3 K 28.3 step/s ETA 0.24 h
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+ step 27000 27.00 ps Epot -1330.1997 T 466.9 K 28.3 step/s ETA 0.23 h
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+ step 28000 28.00 ps Epot -1330.0343 T 545.7 K 28.3 step/s ETA 0.22 h
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+ step 29000 29.00 ps Epot -1329.7800 T 467.4 K 28.4 step/s ETA 0.21 h
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+ step 30000 30.00 ps Epot -1330.2892 T 547.3 K 28.4 step/s ETA 0.20 h
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+ step 31000 31.00 ps Epot -1329.7888 T 581.6 K 28.5 step/s ETA 0.19 h
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+ step 32000 32.00 ps Epot -1328.9069 T 519.9 K 28.5 step/s ETA 0.18 h
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+ step 33000 33.00 ps Epot -1329.8525 T 576.0 K 28.5 step/s ETA 0.17 h
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+ step 34000 34.00 ps Epot -1330.5201 T 600.1 K 28.6 step/s ETA 0.16 h
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+ step 35000 35.00 ps Epot -1329.2583 T 581.4 K 28.6 step/s ETA 0.15 h
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+ step 36000 36.00 ps Epot -1329.8301 T 544.5 K 28.7 step/s ETA 0.14 h
48
+ step 37000 37.00 ps Epot -1330.6739 T 527.3 K 28.7 step/s ETA 0.13 h
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+ step 38000 38.00 ps Epot -1330.6064 T 486.8 K 28.7 step/s ETA 0.12 h
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+ step 39000 39.00 ps Epot -1330.3941 T 489.8 K 28.8 step/s ETA 0.11 h
51
+ step 40000 40.00 ps Epot -1330.3795 T 458.6 K 28.8 step/s ETA 0.10 h
52
+ step 41000 41.00 ps Epot -1330.5089 T 595.5 K 28.9 step/s ETA 0.09 h
53
+ step 42000 42.00 ps Epot -1329.9849 T 589.1 K 28.9 step/s ETA 0.08 h
54
+ step 43000 43.00 ps Epot -1330.4503 T 471.2 K 29.0 step/s ETA 0.07 h
55
+ step 44000 44.00 ps Epot -1330.2141 T 485.3 K 29.0 step/s ETA 0.06 h
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+ step 45000 45.00 ps Epot -1329.6060 T 510.1 K 29.1 step/s ETA 0.05 h
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+ step 46000 46.00 ps Epot -1329.7321 T 494.3 K 29.1 step/s ETA 0.04 h
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+ step 47000 47.00 ps Epot -1329.5517 T 521.7 K 29.1 step/s ETA 0.03 h
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+ step 48000 48.00 ps Epot -1329.1564 T 485.3 K 29.2 step/s ETA 0.02 h
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+ step 49000 49.00 ps Epot -1329.9613 T 541.6 K 29.0 step/s ETA 0.01 h
61
+ step 50000 50.00 ps Epot -1330.4445 T 561.6 K 28.9 step/s ETA 0.00 h
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+ DONE /workspace/seeds/out/stoich_acohonly_s4_uma_s4.traj frames=1001 wall=0.48 h
ket_md_seeds_2026-09-23/w24/md_surfvac_acohonly_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 12:17:51.494000 942 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 56.524 s, E0 = -1327.2121 eV, natoms = 159
10
+ projected wall time for 50000 steps: 785.05 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 -1327.2121 T 538.2 K 0.0 step/s ETA nan h
16
+ step 1000 1.00 ps Epot -1323.2471 T 452.6 K 32.3 step/s ETA 0.42 h
17
+ step 2000 2.00 ps Epot -1324.1383 T 597.3 K 31.7 step/s ETA 0.42 h
18
+ step 3000 3.00 ps Epot -1323.9480 T 565.1 K 31.6 step/s ETA 0.41 h
19
+ step 4000 4.00 ps Epot -1324.3916 T 579.6 K 31.5 step/s ETA 0.41 h
20
+ step 5000 5.00 ps Epot -1325.0973 T 563.2 K 31.3 step/s ETA 0.40 h
21
+ step 6000 6.00 ps Epot -1325.1347 T 545.0 K 31.2 step/s ETA 0.39 h
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+ step 7000 7.00 ps Epot -1322.9976 T 506.8 K 31.1 step/s ETA 0.38 h
23
+ step 8000 8.00 ps Epot -1324.7914 T 566.5 K 31.0 step/s ETA 0.38 h
24
+ step 9000 9.00 ps Epot -1324.9476 T 598.1 K 30.9 step/s ETA 0.37 h
25
+ step 10000 10.00 ps Epot -1324.2269 T 584.8 K 30.9 step/s ETA 0.36 h
26
+ step 11000 11.00 ps Epot -1324.2144 T 595.3 K 30.9 step/s ETA 0.35 h
27
+ step 12000 12.00 ps Epot -1324.5515 T 553.6 K 31.0 step/s ETA 0.34 h
28
+ step 13000 13.00 ps Epot -1324.6336 T 559.5 K 31.0 step/s ETA 0.33 h
29
+ step 14000 14.00 ps Epot -1324.3650 T 554.9 K 31.0 step/s ETA 0.32 h
30
+ step 15000 15.00 ps Epot -1324.9351 T 527.1 K 31.0 step/s ETA 0.31 h
31
+ step 16000 16.00 ps Epot -1323.9871 T 521.7 K 31.1 step/s ETA 0.30 h
32
+ step 17000 17.00 ps Epot -1324.5489 T 556.7 K 31.1 step/s ETA 0.29 h
33
+ step 18000 18.00 ps Epot -1323.3220 T 530.5 K 31.1 step/s ETA 0.29 h
34
+ step 19000 19.00 ps Epot -1324.0937 T 642.8 K 31.1 step/s ETA 0.28 h
35
+ step 20000 20.00 ps Epot -1322.8756 T 475.5 K 31.1 step/s ETA 0.27 h
36
+ step 21000 21.00 ps Epot -1324.9336 T 538.0 K 30.8 step/s ETA 0.26 h
37
+ step 22000 22.00 ps Epot -1324.6992 T 520.4 K 30.5 step/s ETA 0.25 h
38
+ step 23000 23.00 ps Epot -1325.1495 T 468.3 K 30.2 step/s ETA 0.25 h
39
+ step 24000 24.00 ps Epot -1324.8389 T 477.6 K 29.9 step/s ETA 0.24 h
40
+ step 25000 25.00 ps Epot -1325.8754 T 555.9 K 29.7 step/s ETA 0.23 h
41
+ step 26000 26.00 ps Epot -1324.9359 T 596.5 K 29.5 step/s ETA 0.23 h
42
+ step 27000 27.00 ps Epot -1324.5572 T 508.9 K 29.3 step/s ETA 0.22 h
43
+ step 28000 28.00 ps Epot -1324.2286 T 545.4 K 29.2 step/s ETA 0.21 h
44
+ step 29000 29.00 ps Epot -1325.1208 T 532.2 K 29.1 step/s ETA 0.20 h
45
+ step 30000 30.00 ps Epot -1325.1737 T 539.3 K 29.1 step/s ETA 0.19 h
46
+ step 31000 31.00 ps Epot -1323.6882 T 546.9 K 29.1 step/s ETA 0.18 h
47
+ step 32000 32.00 ps Epot -1323.7761 T 548.7 K 29.0 step/s ETA 0.17 h
48
+ step 33000 33.00 ps Epot -1325.3926 T 629.9 K 29.0 step/s ETA 0.16 h
49
+ step 34000 34.00 ps Epot -1325.1925 T 584.0 K 29.0 step/s ETA 0.15 h
50
+ step 35000 35.00 ps Epot -1324.4817 T 570.5 K 29.0 step/s ETA 0.14 h
51
+ step 36000 36.00 ps Epot -1323.9441 T 522.5 K 29.0 step/s ETA 0.13 h
52
+ step 37000 37.00 ps Epot -1324.1215 T 557.3 K 29.0 step/s ETA 0.12 h
53
+ step 38000 38.00 ps Epot -1323.8294 T 562.0 K 29.0 step/s ETA 0.11 h
54
+ step 39000 39.00 ps Epot -1323.5006 T 527.4 K 29.0 step/s ETA 0.11 h
55
+ step 40000 40.00 ps Epot -1323.2606 T 617.8 K 29.1 step/s ETA 0.10 h
56
+ step 41000 41.00 ps Epot -1324.3074 T 577.9 K 29.1 step/s ETA 0.09 h
57
+ step 42000 42.00 ps Epot -1324.5387 T 645.0 K 29.1 step/s ETA 0.08 h
58
+ step 43000 43.00 ps Epot -1323.8173 T 540.5 K 29.1 step/s ETA 0.07 h
59
+ step 44000 44.00 ps Epot -1324.6573 T 550.5 K 29.2 step/s ETA 0.06 h
60
+ step 45000 45.00 ps Epot -1324.5929 T 541.2 K 29.2 step/s ETA 0.05 h
61
+ step 46000 46.00 ps Epot -1324.0127 T 513.9 K 29.2 step/s ETA 0.04 h
62
+ step 47000 47.00 ps Epot -1324.1857 T 607.4 K 29.3 step/s ETA 0.03 h
63
+ step 48000 48.00 ps Epot -1323.6433 T 490.4 K 29.3 step/s ETA 0.02 h
64
+ step 49000 49.00 ps Epot -1324.6625 T 559.4 K 29.3 step/s ETA 0.01 h
65
+ step 50000 50.00 ps Epot -1324.7256 T 525.4 K 29.4 step/s ETA 0.00 h
66
+ DONE /workspace/seeds/out/surfvac_acohonly_s2_uma_s2.traj frames=1001 wall=0.47 h
ket_md_seeds_2026-09-23/w24/md_surfvac_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 13:17:01.863000 6087 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 30.028 s, E0 = -1327.1478 eV, natoms = 159
6
+ projected wall time for 50000 steps: 417.06 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 -1327.1478 T 442.5 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1323.3062 T 466.2 K 25.0 step/s ETA 0.54 h
13
+ step 2000 2.00 ps Epot -1322.1957 T 494.0 K 25.2 step/s ETA 0.53 h
14
+ step 3000 3.00 ps Epot -1323.1256 T 471.2 K 25.5 step/s ETA 0.51 h
15
+ step 4000 4.00 ps Epot -1322.2224 T 441.0 K 25.9 step/s ETA 0.49 h
16
+ step 5000 5.00 ps Epot -1322.1119 T 490.9 K 26.2 step/s ETA 0.48 h
17
+ step 6000 6.00 ps Epot -1321.6511 T 541.4 K 26.5 step/s ETA 0.46 h
18
+ step 7000 7.00 ps Epot -1322.3198 T 516.5 K 26.8 step/s ETA 0.45 h
19
+ step 8000 8.00 ps Epot -1321.9239 T 507.9 K 27.0 step/s ETA 0.43 h
20
+ step 9000 9.00 ps Epot -1322.5902 T 527.6 K 27.3 step/s ETA 0.42 h
21
+ step 10000 10.00 ps Epot -1322.9085 T 534.0 K 27.5 step/s ETA 0.40 h
22
+ step 11000 11.00 ps Epot -1322.6019 T 551.6 K 27.7 step/s ETA 0.39 h
23
+ step 12000 12.00 ps Epot -1323.8527 T 532.2 K 27.9 step/s ETA 0.38 h
24
+ step 13000 13.00 ps Epot -1322.1048 T 577.5 K 28.0 step/s ETA 0.37 h
25
+ step 14000 14.00 ps Epot -1322.9236 T 567.7 K 28.2 step/s ETA 0.35 h
26
+ step 15000 15.00 ps Epot -1322.5867 T 569.3 K 28.3 step/s ETA 0.34 h
27
+ step 16000 16.00 ps Epot -1323.6692 T 581.3 K 28.5 step/s ETA 0.33 h
28
+ step 17000 17.00 ps Epot -1322.8847 T 513.6 K 28.6 step/s ETA 0.32 h
29
+ step 18000 18.00 ps Epot -1324.3359 T 444.9 K 28.8 step/s ETA 0.31 h
30
+ step 19000 19.00 ps Epot -1323.5998 T 503.2 K 28.9 step/s ETA 0.30 h
31
+ step 20000 20.00 ps Epot -1322.6566 T 428.8 K 29.0 step/s ETA 0.29 h
32
+ step 21000 21.00 ps Epot -1323.8475 T 511.4 K 29.0 step/s ETA 0.28 h
33
+ step 22000 22.00 ps Epot -1323.5347 T 536.1 K 29.2 step/s ETA 0.27 h
34
+ step 23000 23.00 ps Epot -1323.2636 T 524.6 K 29.3 step/s ETA 0.26 h
35
+ step 24000 24.00 ps Epot -1322.4614 T 514.6 K 29.4 step/s ETA 0.25 h
36
+ step 25000 25.00 ps Epot -1322.2535 T 572.2 K 29.4 step/s ETA 0.24 h
37
+ step 26000 26.00 ps Epot -1321.9857 T 539.1 K 29.5 step/s ETA 0.23 h
38
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ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s5_uma_s5_log.json ADDED
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